Soils have potential to mitigate climate change by sequestering carbon from the atmosphere, but the soil carbon cycle remains poorly understood. Scientists have developed process-based models of the soil carbon cycle based on existing knowledge, but they contain numerous unknown parameters and often fit observations poorly. On the other hand, neural networks can learn patterns from data, but do not respect known scientific laws, and are too opaque to reveal novel scientific relationships. We thus propose Scientifically-Interpretable Reasoning Network (ScIReN), a fully-transparent framework that combines interpretable neural and process-based reasoning. An interpretable encoder predicts scientifically-meaningful latent parameters, which are then passed through a differentiable process-based decoder to predict labeled output variables. While the process-based decoder enforces existing scientific knowledge, the encoder leverages Kolmogorov-Arnold networks (KANs) to reveal interpretable relationships between input features and latent parameters, using novel smoothness penalties to balance expressivity and simplicity. ScIReN also introduces a novel hard-sigmoid constraint layer to restrict latent parameters to prior ranges while maintaining interpretability. We apply ScIReN on two tasks: simulating the flow of organic carbon through soils, and modeling ecosystem respiration from plants. In both tasks, ScIReN outperforms or matches black-box models in predictive accuracy while greatly improving scientific interpretability -- it can infer latent scientific mechanisms and their relationships with input features.

Global biodiversity loss is accelerating, prompting international efforts such as the Kunming-Montreal Global Biodiversity Framework (GBF) and the United Nations Sustainable Development Goals to direct resources toward halting species declines. A key challenge in achieving this goal is having access to robust methodologies to understand where species occur and how they relate to each other within broader ecological communities. Recent deep learning-based advances in joint species distribution modeling have shown improved predictive performance, but effectively incorporating community-level learning, taking into account species-species relationships in addition to species-environment relationships, remains an outstanding challenge. We introduce LabelKAN, a novel framework based on Kolmogorov-Arnold Networks (KANs) to learn inter-label connections from predictions of each label. When modeling avian species distributions, LabelKAN achieves substantial gains in predictive performance across the vast majority of species. In particular, our method demonstrates strong improvements for rare and difficult-to-predict species, which are often the most important when setting biodiversity targets under frameworks like GBF. These performance gains also translate to more confident predictions of the species spatial patterns as well as more confident predictions of community structure. We illustrate how the LabelKAN leads to qualitative and quantitative improvements with a focused application on the Great Blue Heron, an emblematic species in freshwater ecosystems that has experienced significant population declines across the United States in recent years. Using the LabelKAN framework, we are able to identify communities and species in New York that will be most sensitive to further declines in Great Blue Heron populations. Our results underscore the critical importance of incorporating information on community assemblage in species distribution modeling. By leveraging species co-occurrence patterns, our approach offers deeper ecological insights and supports more informed conservation planning in the face of accelerating biodiversity loss. Beyond species distribution modeling, LabelKAN provides a principled approach to capturing inter-label connections and can generalize to diverse multi-label tasks. We hope it encourages further research on inter-label learning across domains.

We introduce the Probabilistic Coin Change Problem (PCCP), a novel variant of the classical Combination Coin Change Problem (CCCP), motivated by a real-world scientific inverse task. The goal of CCCP is to enumerate all unordered combinations of coin denominations that sum to a given target. In PCCP, each coin type’s value follows a discrete probability distribution, and the aggregate value of a combination of coins is thus stochastic. Given a set of such coin types and noisy observations of total sums, the task is to infer the most likely latent coin combination. To address the combinatorial and probabilistic complexity of PCCP, we propose DeepProReasoner (Deep Combinatorial Probabilistic Reasoning with Embedded Representations), an unsupervised, end-to-end, deep-learning framework that integrates combinatorial reasoning, latent-space modeling, and differentiable probabilistic reasoning. The model is trained using a reconstruction loss between the observed empirical distribution and a decoded probability mass function (PMF), enabling efficient gradient-based search over a continuous relaxation of the combinatorial space. We evaluate DeepProReasoner on two instances of PCCP: (1) a synthetic Candy Mix problem for ablation studies, and (2) a real-world task of molecular formula inference from ultrahigh resolution mass spectrometry (MS) data. Besides the two given instances, PCCP captures a wide range of inverse settings in biology, chemistry, environmental sciences, and medicine, where latent combinatorial structures give rise to noisy aggregate observations through stochastic processes. Our results show that DeepProReasoner achieves high accuracy and robustness, outperforming state-of-the-art methods.

Addressing global sustainability challenges as outlined by the United Nations (UN) Sustainable Development Goals (SDGs) often requires navigating many potentially conflicting societal objectives simultaneously. For instance, increasing hydropower production enhances renewable energy supply but may adversely impact people and nature. Understanding these trade-offs is crucial, and the Pareto frontier - the set of solutions that cannot be improved with respect to one objective without negatively affecting another - is a valuable framework. Strategic hydropower planning concerns finding energy portfolios that achieve decarbonization targets, while balancing energy production with socioeconomic and environmental impacts. Previous work has considered exact and approximate algorithms for Pareto optimization for tree-structured networks, such as rivers, for hydropower planning. However, such approaches do not account for bounding constraints, such as realistic energy production targets, critical in real-world applications. Herein, we propose a novel approach for constraint-aware Pareto optimization for tree-structured networks, incorporating objective bounds to ensure more realistic and robust solution outcomes. We apply our constraint-aware Pareto approach to the strategic planning of hydropower expansion, considering energy bounds to adhere to the UN's net zero by 2050 decarbonization targets, in the Magdalena River basin, home to more than 80% of Colombia’s population. Our analysis demonstrates how lower and upper bounds can significantly modify the unconstrained Pareto frontier, revealing that feasible Pareto solutions can be dominated by infeasible solutions, and thus may be ignored by constraint-agnostic solvers. Our results highlight the importance of considering real-world constraints in multi-objective problems such as optimizing hydropower expansion to meet both energy and sustainability goals.

Addressing real-world optimization problems becomes particularly challenging when analytic objective functions or constraints are unavailable. While numerous studies have addressed the issue of unknown objectives, limited research has focused on scenarios where feasibility constraints are not given explicitly. Overlooking these constraints can lead to spurious solutions that are unrealistic in practice. To deal with such unknown constraints, we propose to perform optimization within the data manifold using diffusion models. To constrain the optimization process to the data manifold, we reformulate the original optimization problem as a sampling problem from the product of the Boltzmann distribution defined by the objective function and the data distribution learned by the diffusion model. Depending on the differentiability of the objective function, we propose two different sampling methods. For differentiable objectives, we propose a two-stage framework that begins with a guided diffusion process for warm-up, followed by a Langevin dynamics stage for further correction. For non-differentiable objectives, we propose an iterative importance sampling strategy using the diffusion model as the proposal distribution. Comprehensive experiments on a synthetic dataset, six real-world black-box optimization datasets, and a multi-objective molecule optimization dataset show that our method achieves better or comparable performance with previous state-of-the-art baselines.

Combinatorial optimization (CO) problems are pervasive across various domains, but their NP-hard nature often necessitates problem-specific heuristic algorithms. Recent advancements in deep learning have led to the development of learning-based heuristics, yet these approaches often struggle with limited search capabilities. We introduce Explore-and-Exploit GNN ($X^2$GNN, pronounced x-squared GNN), a novel unsupervised neural framework that combines exploration and exploitation for combinatorial search optimization: i) Exploration - $X^2$GNN generates multiple solutions simultaneously, promoting diversity in the search space; (ii) Exploitation - $X^2$GNN employs neural stochastic iterative refinement to exploit partial existing solutions, guiding the search toward promising regions and helping escape local optima. By balancing exploration and exploitation, $X^2$GNN achieves superior performance and generalization on several graph CO problems including Max Cut, Max Independent Set, and Max Clique. Notably, for large Max Clique problems, $X^2$GNN consistently generates solutions within 1.2\% of optimality, while other state-of-the-art learning-based approaches struggle to reach within 22\% of optimal. Moreover, $X^2$GNN consistently generates better solutions than Gurobi on large graphs for all three problems under reasonable time budgets. Furthermore, $X^2$GNN exhibits exceptional generalization capabilities. For the Maximum Independent Set problem, $X^2$GNN outperforms state-of-the-art methods even when trained on smaller or out-of-distribution graphs compared to the test set. Our framework offers a more effective and flexible approach to neural combinatorial optimization, addressing a key challenge in the field and providing a promising direction for future research in learning-based heuristics for combinatorial optimization.

Developing prompt-based methods with Large Language Models (LLMs) requires making numerous decisions, which give rise to a combinatorial search problem over hyper-parameters. This exhaustive evaluation can be time-consuming and costly. In this paper, we propose an \textit{adaptive} approach to explore this space. We are exploiting the fact that often only few samples are needed to identify clearly superior or inferior settings, and that many evaluation tests are highly correlated. We lean on multi-armed bandits to sequentially identify the next (method, validation sample)-pair to evaluate and utilize low-rank matrix factorization to fill in missing evaluations. We carefully assess the efficacy of our approach on several competitive benchmark problems and show that it can identify the top-performing method using only 5-15% of the typical resources---resulting in 85-95% LLM cost savings. Our code is available at https://github.com/kilian-group/banditeval.

High-quality benchmarks are essential for evaluating reasoning and retrieval capabilities of large language models (LLMs). However, curating datasets for this purpose is not a permanent solution as they are prone to data leakage and inflated performance results. To address these challenges, we propose PhantomWiki: a pipeline to generate unique, factually consistent document corpora with diverse question-answer pairs. Unlike prior work, PhantomWiki is neither a fixed dataset, nor is it based on any existing data. Instead, a new PhantomWiki instance is generated on demand for each evaluation. We vary the question difficulty and corpus size to disentangle reasoning and retrieval capabilities, respectively, and find that PhantomWiki datasets are surprisingly challenging for frontier LLMs. Thus, we contribute a scalable and data leakage-resistant framework for disentangled evaluation of reasoning, retrieval, and tool-use abilities.

Climate change and biodiversity loss are among humanity’s most pressing challenges. In 2022, under the auspices of the United Nations, over 190 countries reached a historic agreement to address the alarming loss of biodiversity and restore natural ecosystems. Target 3, often referred to as ``30x30'', seeks to effectively protect and manage 30% of the world’s terrestrial, inland water, coastal, and marine areas by 2030. In this work, we address the UN 30x30 target in the context of global freshwater fish conservation. Freshwater ecosystems are disproportionately unprotected, and their biota are declining at an alarming rate. Our goal is to select new protected areas that protect freshwater fish species as much as possible without exceeding total coverage of 30% of land area. To support this goal, we introduce the Expansion of Connected Components from Alternative Terminals Problem, a graph-based optimization problem that captures ecological priorities and connectivity constraints. We analyze its computational complexity, propose novel integer programming formulations, and develop scalable solution methods. We further evaluate its typical-case complexity under diverse settings and demonstrate that our approach scales to a global real-world scope, encompassing approximately 200,000 freshwater basins and 13,000 species, paving the way for implementing the 30x30 target on a worldwide scale.

We present Free energy Estimators with Adaptive Transport (FEAT), a novel framework for free energy estimation---a critical challenge across scientific domains. FEAT leverages learned transports implemented via stochastic interpolants and provides consistent, minimum-variance estimators based on escorted Jarzynski equality and controlled Crooks theorem, alongside variational upper and lower bounds on free energy differences. Unifying equilibrium and non-equilibrium methods under a single theoretical framework, FEAT establishes a principled foundation for neural free energy calculations. Experimental validation on toy examples, molecular simulations, and quantum field theory demonstrates promising improvements over existing learning-based methods. Our PyTorch implementation is available at https://github.com/jiajunhe98/FEAT.

Sustainability challenges inherently involve the consideration of multiple competing objectives. The Pareto frontier – the set of all optimal solutions that cannot be improved with respect to one objective without negatively affecting another – is a crucial decision-making tool for navigating sustainability challenges as it highlights the inherent trade-offs among conflicting objectives. Our research is motivated by the strategic planning of hydropower in the Amazon basin, one of the earth’s largest and most biodiverse river systems, where the need to increase energy production coincides with the pressing requirement of minimizing detrimental environmental impacts. We investigate an innovative strategy that pairs hydropower with Floating Photovoltaic Solar Panels (FPV). We provide a new extended multi-tree network formulation, which enables the consideration of multiple dam configurations. To address the computational challenge of scaling up the Pareto optimization framework to tackle multiple objectives across the entire Amazon basin, we further enhance the state-of-the-art algorithm for Pareto frontiers in tree-structured networks with two improvements. We introduce affine transformations induced by the sub-frontiers to compute Pareto dominance and provide strategies for merging sub-trees, significantly increasing the pruning of dominated solutions. Our experiments demonstrate considerable speedups, in some cases by more than an order of magnitude, while maintaining optimality guarantees, thus allowing us to more effectively approximate the Pareto frontiers. Moreover, our findings suggest significant shifts towards higher energy values in the Pareto frontier when pairing hybrid hydropower with FPV solutions, potentially amplifying energy production while mitigating adverse impacts.

Machine learning techniques, especially in the realm of materials design, hold immense promise in predicting the properties of crystal materials and aiding in the discovery of novel crystals with desirable traits. However, crystals possess unique geometric constraints—namely, E(3) invariance for primitive cell and periodic invariance—which need to be accurately reflected in crystal representations. Though past research has explored various construction techniques to preserve periodic invariance in crystal representations, their robustness remains inadequate. Furthermore, effectively capturing angular information within 3D crystal structures continues to pose a significant challenge for graph-based approaches. This study introduces novel solutions to these challenges. We first present a graph construction method that robustly encodes periodic invariance and a strategy to capture angular information in neural networks without compromising efficiency. We further introduce CrystalFormer, a pioneering graph transformer architecture that emphasizes angle preservation and enhances long-range information. Through comprehensive evaluation, we verify our model's superior performance in 5 crystal prediction tasks, reaffirming the efficiency of our proposed methods.

Modern neural network classifiers achieve remarkable performance across a variety of tasks; however, they frequently exhibit overconfidence in their predictions due to the cross-entropy loss. Inspired by this problem, we propose the Critic Loss for Image Classification (CrtCl, pronounced Critical). CrtCl formulates image classification training in a generator-critic framework, with a base classifier acting as a generator, and a correctness critic imposing a loss on the classifier. The base classifier, acting as the generator, given images, generates the probability distribution over classes and intermediate embeddings. The critic model, given the image, intermediate embeddings, and output predictions of the base model, predicts the probability that the base model has produced the correct classification, which then can be back propagated as a self supervision signal. Notably, the critic does not use the label as input, meaning that the critic can train the base model on both labeled and unlabeled data in semi-supervised learning settings. CrtCl represents a learned loss method for accuracy, alleviating the negative side effects of using cross-entropy loss. Additionally, CrtCl provides a powerful way to select data to be labeled in an active learning setting, by estimating the classification ability of the base model on unlabeled data. We study the effectiveness of CrtCl in low-labeled data regimes, and in the context of active learning. In classification, we find that CrtCl, compared to recent baselines, increases classifier generalization and calibration with various amounts of labeled data. In active learning, we show our method outperforms baselines in accuracy and calibration. We observe consistent results across three image classification datasets.

The ability to form, retrieve, and reason about memories in response to stimuli is central to general intelligence, enabling learning, adaptation, and insight. Large Language Models (LLMs), when given proper memories or context, can reason and respond effectively. However, they still struggle to optimally encode, store, and retrieve memories, a limitation that constrains their full potential as specialized AI agents. Retrieval Augmented Generation (RAG) seeks to address this by enriching LLMs with in-context examples. Inspired by human memory, we introduce Graphical Eigen Memories for Retrieval Augmented Generation (GEM-RAG), which tags information with LLMgenerated “utility” questions, links information together in a graph by similarity, and uses eigendecomposition to form higherlevel summary information. This approach not only enhances RAG tasks but also offers a way to explore text data sets. Using UnifiedQA, GPT-3.5 Turbo, SBERT, and OpenAI text encoders, we show that GEM-RAG outperforms state-of-the-art RAG methods on two standard QA tasks and discuss its implications for robust RAG systems.

Rare event sampling in dynamical systems is a fundamental problem arising in the natural sciences, which poses significant computational challenges due to an exponentially large space of trajectories. For settings where the dynamical system of interest follows a Brownian motion with known drift, the question of conditioning the process to reach a given endpoint or desired rare event is definitively answered by Doob's $h$-transform. However, the naive estimation of this transform is infeasible, as it requires simulating sufficiently many forward trajectories to estimate rare event probabilities. In this work, we propose a variational formulation of Doob's $h$-transform as an optimization problem over trajectories between a given initial point and the desired ending point. To solve this optimization, we propose a simulation-free training objective with a model parameterization that imposes the desired boundary conditions by design. Our approach significantly reduces the search space over trajectories and avoids expensive trajectory simulation and inefficient importance sampling estimators which are required in existing methods. We demonstrate the ability of our method to find feasible transition paths on real-world molecular simulation and protein folding tasks.

Integer Linear Programming (ILP) is an essential class of combinatorial optimization problems (COPs). Its inherent NP-hardness has fostered considerable efforts towards the development of heuristic strategies. An emerging approach involves leveraging data-driven methods to automatically learn these heuristics. For example, using deep (reinforcement) learning to recurrently reoptimize an initial solution with Large Neighborhood Search (LNS) has demonstrated exceptional performance across numerous applications. A pivotal challenge within LNS lies in identifying an optimal subset of variables for reoptimization at each stage. Existing methods typically learn a policy to select a subset, either by maintaining a fixed cardinality or by decomposing the subset into independent binary decisions for each variable. However, such strategies overlook the modeling of LNS’s sequential processes and fail to explore the correlations inherent in variable selection. To overcome these shortcomings, we introduce ILP-FORMER, an innovative model that reimagines policy learning as a sequence-to-multi-label classification (MLC) problem. Our approach uniquely integrates a causal transformer encoder to capture the sequential nature of LNS. Additionally, we employ an MLC decoder with contrastive learning to exploit the correlations in variable selection. Our extensive experiments confirm that ILP-FORMER delivers state-of-the-art anytime performance on several ILP benchmarks. Furthermore, ILP-FORMER exhibits impressive generalization capabilities when dealing with larger problem instances.

Artificial Intelligence (AI) is a rapidly progressing field, achieving remarkable breakthroughs in areas ranging from computer vision and machine translation to world champion-level Go gameplay, autonomous vehicles, and Chat-GPT. The continuously expanding capabilities of AI present promising opportunities for advancements in various domains. I will discuss our AI research directed at accelerating scientific discovery for a sustainable future. Specifically, I'll delve into our work in the emerging interdisciplinary field of Computational Sustainability, which focuses on developing computational methods to tackle pressing sustainability challenges. I will illustrate examples of computational sustainability challenges, including biodiversity conservation, strategic planning for hydropower dams in the Amazon basin, and the discovery of renewable energy materials. I will highlight cross-computational themes and AI challenges, emphasizing the potential for groundbreaking advancements in our pursuit of a sustainable future.

The top-$k$ classification accuracy is a crucial metric in machine learning and is often used to evaluate the performance of deep neural networks. These networks are typically trained using the cross-entropy loss, which optimizes for top-$1$ classification and is considered optimal in the case of infinite data. However, in real-world scenarios, data is often noisy and limited, leading to the need for more robust losses. In this paper, we propose using the Weighted Sampling Without Replacement (WSWR) method as a learning objective for top-$k$ loss. While traditional methods for evaluating WSWR-based top-$k$ loss are computationally impractical, we show a novel connection between WSWR and Reinforcement Learning (RL) and apply well-established RL algorithms to estimate gradients. We compared our method with recently proposed top-$k$ losses in various regimes of noise and data size for the prevalent use case of $k = 5$. Our experimental results reveal that our method consistently outperforms all other methods on the top-$k$ metric for noisy datasets, has more robustness on extreme testing scenarios, and achieves competitive results on training with limited data.

Phase mapping is a crucial challenge in materials discovery, which entails determining crystalline phase distribution in condition space based on a collection of X-ray diffraction (XRD) data. This task involves exploring the space of potential phases, identifying existing phases, and determining their respective weight distribution in the condition space while adhering to strict physics constraints. In recent years, there has been a growing interest in leveraging machine learning (ML) techniques to tackle the phase mapping problem. ML methods offer the potential to handle larger and more complex phase mapping instances and provide enhanced accuracy compared to traditional approaches. Among promising ML approaches, DRNets, which formulates the phase mapping problem as an unsupervised pattern demixing problem, represents the current state of the art. Despite its practical effectiveness, DRNets does have certain limitations. For instance, it employs a single multiplicative factor to calculate the stick locations in XRD patterns, which may not accurately reflect the underlying physics of X-ray diffraction. Additionally, DRNets relies on an expensive path-based schema to enforce phase weight smoothness. To overcome these limitations, we propose a novel approach called Physically-informed Graph-based DRNet (PG-DRNet). PG-DRNet incorporates a physical decoder that estimates the crystals' lattice parameters and reconstructs XRD patterns based on Bragg's law. Additionally, we introduce a graph-based schema to enforce phase weight smoothness as well as lattice and peak intensity shift. This graph-based schema provides several advan-tages, including improved computational efficiency compared to the path-based schema utilized in DRNets. To thoroughly evaluate the effectiveness of our approach, we conducted experiments on various chemical systems. Notably, our evaluation went beyond the scope of previous studies that solely focused on varying compositions and extends to explore the additional dimensions of varying annealing time and temperature conditions. Our results demonstrate that PG-DRNet achieves higher accuracy, lower reconstruction loss and significantly faster performance when compared to DRNet results.

Geometric deep learning enables the encoding of physical symmetries in modeling 3D objects. Despite rapid progress in encoding 3D symmetries into Graph Neural Networks (GNNs), a comprehensive evaluation of the expressiveness of these network architectures through a local-to-global analysis lacks today. In this paper, we propose a local hierarchy of 3D isomorphism to evaluate the expressive power of equivariant GNNs and investigate the process of representing global geometric information from local patches. Our work leads to two crucial modules for designing expressive and efficient geometric GNNs; namely local substructure encoding (\textbf{LSE}) and frame transition encoding (\textbf{FTE}). To demonstrate the applicability of our theory, we propose LEFTNet which effectively implements these modules and achieves state-of-the-art performance on both scalar-valued and vector-valued molecular property prediction tasks. We further point out future design space for 3D equivariant graph neural networks. Our codes are available at \url{https://github.com/yuanqidu/LeftNet}.

We introduce M$^2$Hub, a toolkit for advancing machine learning in materials discovery. Machine learning has achieved remarkable progress in modeling molecular structures, especially biomolecules for drug discovery. However, the development of machine learning approaches for modeling materials structures lag behind, which is partly due to the lack of an integrated platform that enables access to diverse tasks for materials discovery. To bridge this gap, M$^2$Hub will enable easy access to materials discovery tasks, datasets, machine learning methods, evaluations, and benchmark results that cover the entire workflow. Specifically, the first release of M$^2$Hub focuses on three key stages in materials discovery: virtual screening, inverse design, and molecular simulation, including 9 datasets that covers 6 types of materials with 56 tasks across 8 types of material properties. We further provide 2 synthetic datasets for the purpose of generative tasks on materials. In addition to random data splits, we also provide 3 additional data partitions to reflect the real-world materials discovery scenarios. State-of-the-art machine learning methods (including those are suitable for materials structures but never compared in the literature) are benchmarked on representative tasks. Our codes and library are publicly available at \url{https://github.com/yuanqidu/M2Hub}.

We propose UTSP, an Unsupervised Learning (UL) framework for solving the Travelling Salesman Problem (TSP). We train a Graph Neural Network (GNN) using a surrogate loss. The GNN outputs a heat map representing the probability for each edge to be part of the optimal path. We then apply local search to generate our final prediction based on the heat map. Our loss function consists of two parts: one pushes the model to find the shortest path and the other serves as a surrogate for the constraint that the route should form a Hamiltonian Cycle. Experimental results show that UTSP outperforms the existing data-driven TSP heuristics. Our approach is parameter efficient as well as data efficient: the model takes $\sim$ 10\% of the number of parameters and $\sim$ 0.2\% of training samples compared with Reinforcement Learning or Supervised Learning methods.

Artificial Intelligence (AI) is a rapidly advancing field.Novel machine learning methods combined with reasoning and search techniques have led us to reach new milestones: from computer vision, machine translation, and Go worldchampion level play, to self-driving cars. These ever-expanding AI capabilities open exciting avenues for advances in new domains. I will discuss our AI research for advancing scientific discovery for a sustainable future. In particular, I will talk about our research in a new interdisciplinary field, Computational Sustainability, which aims to develop computational models and methods to help balance the environmental, economic, and societal needs for a sustainable future. I will provide examples of computational sustainability problems, ranging from biodiversity conservation to multi-criteria strategic planning of hydropower dams in the Amazon basin and materials discovery for renewable energy materials. I will also highlight our work on AI to accelerate the discovery of new solar fuels materials. In this work, we propose an approach called Deep Reasoning Networks (DRNets), which requires only modest amounts of (unlabeled) data, in sharp contrast to standard deep learning approaches. DRNets reach superhuman performance for crystal-structure phase mapping, a core, long-standing challenge in materials science, enabling the discovery of solar-fuels materials. DRNets provide a general framework for integrating deep learning and reasoning for tackling challenging problems. Finally, I will highlight cross-cutting computational themes and challenges for AI

Climate change is posing new challenges to crop-related concerns, including food insecurity, supply stability, and economic planning. Accurately predicting crop yields is crucial for addressing these challenges. However, this prediction task is exceptionally complicated since crop yields depend on numerous factors such as weather, land surface, and soil quality, as well as their interactions. In recent years, machine learning models have been successfully applied in this domain. However, these models either restrict their tasks to a relatively small region, or only study over a single or few years, which makes them hard to generalize spatially and temporally. In this paper, we introduce a novel graph-based recurrent neural network for crop yield prediction, to incorporate both geographical and temporal knowledge in the model, and further boost predictive power. Our method is trained, validated, and tested on over 2000 counties from 41 states in the US mainland, covering years from 1981 to 2019. As far as we know, this is the first machine learning method that embeds geographical knowledge in crop yield prediction and predicts crop yields at the county level nationwide. We also laid a solid foundation by comparing our model on a nationwide scale with other well-known baseline methods, including linear models, tree-based models, and deep learning methods. Experiments show that our proposed method consistently outperforms the existing state-of-the-art methods on various metrics, validating the effectiveness of geospatial and temporal information.

Kernel methods are a highly effective and widely used collection of modern machine learning algorithms. A fundamental limitation of virtually all such methods are computations involving the kernel matrix that naively scale quadratically (e.g., matrix-vector multiplication) or cubically (solving linear systems) with the size of the dataset N. We propose the Fast Kernel Transform (FKT), a general algorithm to compute matrix-vector multiplications (MVMs) for datasets in moderate dimensions with quasilinear complexity. Typically, analytically grounded fast multiplication methods require specialized development for specific kernels. In contrast, our scheme is based on auto-differentiation and automated symbolic computations that leverage the analytical structure of the underlying kernel. This allows the FKT to be easily applied to a broad class of kernels, including Gaussian, Matern, and Rational Quadratic covariance functions and Green’s functions, including those of the Laplace and Helmholtz equations. Furthermore, the FKT maintains a high, quantifiable, and controllable level of accuracy—properties that many acceleration methods lack. We illustrate the efficacy and versatility of the FKT by providing timing and accuracy benchmarks with comparisons to adjacent methods, and by applying it to scale the stochastic neighborhood embedding (t-SNE) and Gaussian processes to large real-world datasets.

Matching pursuit algorithms are a popular family of algorithms for compressed sensing and feature selection. Originally, Matching Pursuit (MP) was proposed as an algorithm for the least-squares objective, but has recently been generalized to arbitrary convex objectives. Here, we are concerned with the case of a general objective that is separable over observed data points, which encompasses most problems of practical interest: least-squares, logistic, and robust regression problems, and the class of generalized linear models. We propose efficient generalizations of Forward and Backward Stepwise Regression for this case, which take advantage of special structure in the Hessian matrix and are based on a locally quadratic approximation of the objective. Notably, the acquisition criterion of the generalized stepwise algorithms can be computed with the same complexity as the ones for the least-squares objective. We further propose a modification to the Newton step to avoid saddle points of non-convex objectives. Lastly, we demonstrate the generality and performance of the forward algorithm on least-squares, logistic, and robust regression problems, for which it compares favorably to generalized Orthogonal Matching Pursuit (OMP) on problems with moderate to large condition numbers.

Bayesian Optimization (BO) has shown great promise for the global optimization of functions that are expensive to evaluate, but despite many successes, standard approaches can struggle in high dimensions. To improve the performance of BO, prior work suggested incorporating gradient information into a Gaussian process surrogate of the objective, giving rise to kernel matrices of size $nd$ {\texttimes} $nd$ for $n$ observations in $d$ dimensions. Naı̈vely multiplying with (resp. inverting) these matrices requires $O(n^2d^2)$ (resp. $O(n^3d^3)$) operations, which becomes infeasible for moderate dimensions and sample sizes. Here, we observe that a wide range of kernels gives rise to structured matrices, enabling an exact $O(n^2d)$ matrix-vector multiply for gradient observations and $O(n^2d^2)$ for Hessian observations. Beyond canonical kernel classes, we derive a programmatic approach to leveraging this type of structure for transformations and combinations of the discussed kernel classes, which constitutes a structure-aware automatic differentiation algorithm. Our methods apply to virtually all canonical kernels and automatically extend to complex kernels, like the neural network, radial basis function network, and spectral mixture kernels without any additional derivations, enabling flexible, problem-dependent modeling while scaling first-order BO to high $d$.

Multi-label classification (MLC) is a prediction task where each sample can have more than one label. We propose a novel contrastive learning boosted multi-label prediction model based on a Gaussian mixture variational autoencoder (C-GMVAE), which learns a multimodal prior space and employs a contrastive loss. Many existing methods introduce extra complex neural modules like graph neural networks to capture the label correlations, in addition to the prediction modules. We find that by using contrastive learning in the supervised setting, we can exploit label information effectively in a data-driven manner, and learn meaningful feature and label embeddings which capture the label correlations and enhance the predictive power. Our method also adopts the idea of learning and aligning latent spaces for both features and labels. In contrast to previous works based on a unimodal prior, C-GMVAE imposes a Gaussian mixture structure on the latent space, to alleviate the posterior collapse and over-regularization issues. C-GMVAE outperforms existing methods on multiple public datasets and can often match other models’ full performance with only 50% of the training data. Furthermore, we show that the learnt embeddings provide insights into the interpretation of label-label interactions.

Monitoring vegetation productivity at extremely fine resolutions is valuable for real-world agricultural applications, such as detecting crop stress and providing early warning of food insecurity. Solar-Induced Chlorophyll Fluorescence (SIF) provides a promising way to directly measure plant productivity from space. However, satellite SIF observations are only available at a coarse spatial resolution, making it impossible to monitor how individual crop types or farms are doing. This poses a challenging coarsely-supervised regression (or downscaling) task; at training time, we only have SIF labels at a coarse resolution (3km), but we want to predict SIF at much finer spatial resolutions (e.g. 30m, a 100x increase). We also have additional fine-resolution input features, but the relationship between these features and SIF is unknown. To address this, we propose Coarsely-Supervised Smooth U-Net (CS-SUNet), a novel method for this coarse supervision setting. CS-SUNet combines the expressive power of deep convolutional networks with novel regularization methods based on prior knowledge (such as a smoothness loss) that are crucial for preventing overfitting. Experiments show that CS-SUNet resolves fine-grained variations in SIF more accurately than existing methods.

Despite the success of practical solvers in various NP-complete domains such as SAT and CSP as well as using deep reinforcement learning to tackle two-player games such as Go, certain classes of PSPACE-hard planning problems have remained out of reach. Even carefully designed domain-specialized solvers can fail quickly due to the exponential search space on hard instances. Recent works that combine traditional search methods, such as best-first search and Monte Carlo tree search, with Deep Neural Networks' (DNN) heuristics have shown promising progress and can solve a significant number of hard planning instances beyond specialized solvers. To better understand why these approaches work, we studied the interplay of the policy and value networks of DNN-based best-first search on Sokoban and show the surprising effectiveness of the policy network, further enhanced by the value network, as a guiding heuristic for the search. To further understand the phenomena, we studied the cost distribution of the search algorithms and found that Sokoban instances can have heavy-tailed runtime distributions, with tails both on the left and right-hand sides. In particular, for the first time, we show the existence of \textit{left heavy tails} and propose an abstract tree model that can empirically explain the appearance of these tails. The experiments show the critical role of the policy network as a powerful heuristic guiding the search, which can lead to left heavy tails with polynomial scaling by avoiding exploring exponentially sized subtrees. Our results also demonstrate the importance of random restarts, as are widely used in traditional combinatorial solvers, for DNN-based search methods to avoid left and right heavy tails.

Understanding how environmental characteristics affect biodiversity patterns, from individual species to communities of species, is critical for mitigating effects of global change. A central goal for conservation planning and monitoring is the ability to accurately predict the occurrence of species communities and how these communities change over space and time. This in turn leads to a challenging and long-standing problem in the field of computer science - how to perform accurate multi-label classification with hundreds of labels? The key challenge of this problem is its exponential-sized output space with regards to the number of labels to be predicted. Therefore, it is essential to facilitate the learning process by exploiting correlations (or dependency) among labels. Previous methods mostly focus on modelling the correlation on label pairs; however, complex relations between real-world objects often go beyond second order. In this paper, we propose a novel framework for multi-label classification, High-order Tie-in Variational Autoencoder (HOT-VAE), which performs adaptive high-order label correlation learning. We experimentally verify that our model outperforms the existing state-of-the-art approaches on a bird distribution dataset on both conventional F1 scores and a variety of ecological metrics. To show our method is general, we also perform empirical analysis on seven other public real-world datasets in several application domains, and Hot-VAE exhibits superior performance to previous methods.

The rise of neural networks has opened the door for automatic analysis of remote sensing data. A challenge to using this machinery for computational sustainability is the necessity of massive labeled data sets, which can be cost-prohibitive for many non-profit organizations. The primary motivation for this work is one such problem; the efficient management of invasive species -- invading flora and fauna that are estimated to cause damages in the billions of dollars annually. As an ongoing collaboration with the New York Natural Heritage Program, we consider the use of unsupervised deep learning techniques for dimensionality reduction of remote sensing images, which can reduce sample complexity for downstream tasks and decreases the need for large labeled data sets. We consider spatially augmenting contrastive learning by training neural networks to correctly classify two nearby patches of a landscape as such. We demonstrate that this approach improves upon previous methods and naive classification for a large-scale data set of remote sensing images derived from invasive species observations obtained over 30 years. Additionally, we simulate deployment in the field via active learning and evaluate this method on another important challenge in computational sustainability -- landcover classification -- and again find that it outperforms previous baselines.

With the success of machine learning, integrating learned models into real-world systems has become a critical challenge. Naively applying predictions to combinatorial optimization problems can incur high costs, which has motivated researchers to consider learning augmented algorithms that can make use of faulty or incomplete predictions. Inspired by two matching problems in computational sustainability where data is abundant, we consider the learning augmented min weight matching problem where some nodes are revealed online while others are known a priori, e.g., by being predicted by machine learning. We develop an algorithm that is able to make use of this extra information and provably improves upon pessimistic online algorithms. We evaluate our algorithm on two settings from computational sustainability -- the coordination of unreliable citizen scientists for invasive species management, and the matching between taxis and riders under uncertain trip duration predictions. In both cases, we perform extensive experiments on real-world datasets and find that our method outperforms baselines, showing how learning augmented algorithms can reliably improve solutions for problems in computational sustainability.

Weight decay (WD) is a traditional regularization technique in deep learning, but despite its ubiquity, its behavior is still an area of active research. Golatkar et al. have recently shown that WD only matters at the start of the training in computer vision, upending traditional wisdom. Loshchilov et al. show that for adaptive optimizers, manually decaying weights can outperform adding an l2 penalty to the loss. This technique has become increasingly popular and is referred to as decoupled WD. The goal of this paper is to investigate these two recent empirical observations. We demonstrate that by applying WD only at the start, the network norm stays small throughout training. This has a regularizing effect as the effective gradient updates become larger. However, traditional generalizations metrics fail to capture this effect of WD, and we show how a simple scale-invariant metric can. We also show how the growth of network weights is heavily influenced by the dataset and its generalization properties. For decoupled WD, we perform experiments in NLP and RL where adaptive optimizers are the norm. We demonstrate that the primary issue that decoupled WD alleviates is the mixing of gradients from the objective function and the l2 penalty in the buffers of Adam (which stores the estimates of the first-order moment). Adaptivity itself is not problematic and decoupled WD ensures that the gradients from the l2 term cannot "drown out" the true objective, facilitating easier hyperparameter tuning.

Global warming is the greatest threat facing our planet, and is causing environmental disturbance at an unprecedented scale. We are strongly positioned to leverage the advancements of Artificial Intelligence (AI) and Machine Learning (ML) which provide humanity, for the first time in history, an analysis and decision making tool at massive scale. Strong evidence supports that global warming is contributing to marine ecosystem decline, including eelgrass habitat. Eelgrass is affected by an opportunistic marine pathogen and infections are likely exacerbated by rising ocean temperatures. The necessary disease analysis required to inform conservation priorities is incredibly laborious, and acts as a significant bottleneck for research. To this end, we developed EeLISA (Eelgrass Lesion Image Segmentation Application). EeLISA enables ecologist experts to train a segmentation module to perform this crucial analysis at human level accuracy, while minimizing their labeling time and integrating into their existing workflow. EeLISA has been deployed for over 16 months, and has facilitated the preparation of four manuscripts including a critical eelgrass study ranging from Southern California to Alaska. These studies, utilizing EeLISA, have led to scientific insight and discovery in marine disease ecology.

We introduce a curriculum learning framework for challenging tasks that require a combination of pattern recognition and combinatorial reasoning, such as single-player visual combinatorial games. Our work harnesses Deep Reasoning Nets (DRNets) [Chen et al., 2020], a framework that combines deep learning with constraint reasoning for unsupervised pattern demixing. We propose CLR-DRNets (pronounced Clear-DRNets), a curriculum-learning-with-restarts framework to boost the performance of DRNets. CLR-DRNets incrementally increase the difficulty of the training instances and use restarts, a new model selection method that selects multiple models from the same training trajectory to learn a set of diverse heuristics and apply them at inference time. An enhanced reasoning module is also proposed for CLR-DRNets to improve the ability of reasoning and generalize to unseen instances. We consider Visual Sudoku, i.e., Sudoku with hand-written digits or letters, and Visual Mixed Sudoku, a substantially more challenging task that requires the demixing and completion of two overlapping Visual Sudokus. We propose an enhanced reasoning module for the DRNets framework for encoding these visual games We show how CLR-DRNets considerably outperform DRNets and other approaches on these visual combinatorial games.

Sparse recovery and subset selection are fundamental problems in varied communities, including signal processing, statistics and machine learning. Herein, we focus on an important greedy algorithm for these problems: Backward Stepwise Regression. We present novel guarantees for the algorithm, propose an efficient, numerically stable implementation, and put forth Stepwise Regression with Replacement (SRR), a new family of two-stage algorithms that employs both forward and backward steps for compressed sensing problems. Prior work on the backward algorithm has proven its optimality for the subset selection problem, provided the residual associated with the optimal solution is small enough. However, the existing bounds on the residual magnitude are NP-hard to compute. In contrast, our main theoretical result includes a bound that can be computed in polynomial time, depends chiefly on the smallest singular value of the matrix, and also extends to the method of magnitude pruning. In addition, we report numerical experiments highlighting crucial differences between forward and backward greedy algorithms and compare SRR against popular two-stage algorithms for compressed sensing. Remarkably, SRR algorithms generally maintain good sparse recovery performance on coherent dictionaries. Further, a particular SRR algorithm has an edge over Subspace Pursuit.

Sparse Bayesian Learning (SBL) is a powerful framework for attaining sparsity in probabilistic models. Herein, we propose a coordinate ascent algorithm for SBL termed Relevance Matching Pursuit (RMP) and show that, as its noise variance parameter goes to zero, RMP exhibits a surprising connection to Stepwise Regression. Further, we derive novel guarantees for Stepwise Regression algorithms, which also shed light on RMP. Our guarantees for Forward Regression improve on deterministic and probabilistic results for Orthogonal Matching Pursuit with noise. Our analysis of Backward Regression culminates in a bound on the residual of the optimal solution to the subset selection problem that, if satisfied, guarantees the optimality of the result. To our knowledge, this bound is the first that can be computed in polynomial time and depends chiefly on the smallest singular value of the matrix. We report numerical experiments using a variety of feature selection algorithms. Notably, RMP and its limiting variant are both efficient and maintain strong performance with correlated features.

Low-precision training has become a popular approach to reduce compute requirements, memory footprint, and energy consumption in supervised learning. In contrast, this promising approach has not yet enjoyed similarly widespread adoption within the reinforcement learning (RL) community, partly because RL agents can be notoriously hard to train even in full precision. In this paper we consider continuous control with the state-of-the-art SAC agent and demonstrate that a naïve adaptation of low-precision methods from supervised learning fails. We propose a set of six modifications, all straightforward to implement, that leaves the underlying agent and its hyperparameters unchanged but improves the numerical stability dramatically. The resulting modified SAC agent has lower memory and compute requirements while matching full-precision rewards, demonstrating that low-precision training can substantially accelerate state-of-the-art RL without parameter tuning.

Self-supervised disentangled representation learning is a critical task in sequence modeling. The learnt representations contribute to better model interpretability as well as the data generation, and improve the sample efficiency for downstream tasks. We propose a novel sequence representation learning method, named Contrastively Disentangled Sequential Variational Autoencoder (C-DSVAE), to extract and separate the static (time-invariant) and dynamic (time-variant) factors in the latent space. Different from previous sequential variational autoencoder methods, we use a novel evidence lower bound which maximizes the mutual information between the input and the latent factors, while penalizes the mutual information between the static and dynamic factors. We leverage contrastive estimations of the mutual information terms in training, together with simple yet effective augmentation techniques, to introduce additional inductive biases. Our experiments show that C-DSVAE significantly outperforms the previous state-of-the-art methods on multiple metrics.

In computer vision and natural language processing, innovations in model architecture that increase model capacity have reliably translated into gains in performance. In stark contrast with this trend, state-of-the-art reinforcement learning (RL) algorithms often use small MLPs, and gains in performance typically originate from algorithmic innovations. It is natural to hypothesize that small datasets in RL necessitate simple models to avoid overfitting; however, this hypothesis is untested. In this paper we investigate how RL agents are affected by exchanging the small MLPs with larger modern networks with skip connections and normalization, focusing specifically on actor-critic algorithms. We empirically verify that naively adopting such architectures leads to instabilities and poor performance, likely contributing to the popularity of simple models in practice. However, we show that dataset size is not the limiting factor, and instead argue that instability from taking gradients through the critic is the culprit. We demonstrate that spectral normalization (SN) can mitigate this issue and enable stable training with large modern architectures. After smoothing with SN, larger models yield significant performance improvements --- suggesting that more ``easy'' gains may be had by focusing on model architectures in addition to algorithmic innovations.

Summary form only given, as follows. The complete presentation was not made available for publication as part of the conference proceedings. Artificial Intelligence (AI) is a rapidly advancing field. Novel machine learning methods combined with reasoning and search techniques have led us to reach new milestones: from computer vision, machine translation, and Go and Chess world-champion level play using pure self-training strategies, to self-driving cars. These ever-expanding AI capabilities open up new exciting avenues for advances in new domains. I will discuss our AI research for advancing scientific discovery for a sustainable future. In particular, I will talk about our research in a new interdisciplinary field, Computational Sustainability, which has the overarching goal of developing computational models and methods to help manage the balance between environmental, economic, and societal needs for a sustainable future. I will provide examples of computational sustainability problems, ranging from biodiversity and wildlife conservation, to multi-criteria strategic planning of hydropower dams in the Amazon basin and materials discovery for renewable energy materials. I will also highlight cross-cutting computational themes and challenges for AI at the intersection of constraint reasoning, optimization, machine learning, multi-agent reasoning, citizen science, and crowd-sourcing.

We introduce Deep Reasoning Networks (DRNets), an end-to-end framework that combines deep learning with constraint reasoning for solving pattern de-mixing problems, typically in an unsupervised or very-weakly-supervised setting. DRNets exploit problem structure and prior knowledge by tightly combining constraint reasoning with stochastic-gradient-based neural network optimization. Our motivating task is from materials discovery and concerns inferring crystal structures of materials from X-ray diffraction data (Crystal-Structure-Phase-Mapping). Given the complexity of its underlying scientific domain, we start by introducing DRNets on an analogous but much simpler task: de-mixing overlapping hand-written Sudokus (Multi-MNIST-Sudoku). On Multi-MNIST-Sudoku, DRNets almost perfectly recovered the mixed Sudokus’ digits, with 100% digit accuracy, outperforming the supervised state-of-the-art MNIST de-mixing models. On Crystal-Structure-Phase-Mapping, DRNets significantly outperform the state of the art and experts’ capabilities, recovering more precise and physically meaningful crystal structures.

Multi-label classification is the challenging task of predicting the presence and absence of multiple targets, involving representation learning and label correlation modeling. We propose a novel framework for multi-label classification, Multivariate Probit Variational AutoEncoder (MPVAE), that effectively learns latent embedding spaces as well as label correlations. MPVAE learns and aligns two probabilistic embedding spaces for labels and features respectively. The decoder of MPVAE takes in the samples from the embedding spaces and models the joint distribution of output targets under a Multivariate Probit model by learning a shared covariance matrix. We show that MPVAE outperforms the existing state-of-the-art methods on important computational sustainability applications as well as on other application domains, using public real-world datasets. MPVAE is further shown to remain robust under noisy settings. Lastly, we demonstrate the interpretability of the learned covariance by a case study on a bird observation dataset.

Real-world applications often involve domain-specific and task-based performance objectives that are not captured by the standard machine learning losses, but are critical for decision making. A key challenge for direct integration of more meaningful domain and task-based evaluation criteria into an end-to-end gradient-based training process is the fact that often such performance objectives are not necessarily differentiable and may even require additional decision-making optimization processing. We propose the Task-Oriented Prediction Network (TOPNet), an end-to-end learning scheme that automatically integrates task-based evaluation criteria into the learning process via a learnable surrogate loss function, which directly guides the model towards the task-based goal. A major benefit of the proposed TOPNet learning scheme lies in its capability of automatically integrating non-differentiable evaluation criteria, which makes it particularly suitable for diversified and customized task-based evaluation criteria in real-world tasks. We validate the performance of TOPNet on two real-world financial prediction tasks, revenue surprise forecasting and credit risk modeling. The experimental results demonstrate that TOPNet significantly outperforms both traditional modeling with standard losses and modeling with hand-crafted heuristic differentiable surrogate losses.

Despite significant progress in general AI planning, certain domains remain out of reach of current AI planning systems. Sokoban is a PSPACE-complete planning task and represents one of the hardest domains for current AI planners. Even domain-specific specialized search methods fail quickly due to the exponential search complexity on hard instances. Our approach based on deep reinforcement learning augmented with a curriculum-driven method is the first one to solve hard instances within one day of training while other modern solvers cannot solve these instances within any reasonable time limit. In contrast to prior efforts, which use carefully handcrafted pruning techniques, our approach automatically uncovers domain structure. Our results reveal that deep RL provides a promising framework for solving previously unsolved AI planning problems, provided a proper training curriculum can be devised.

A key problem in computational sustainability is to understand the distribution of species across landscapes over time. This question gives rise to challenging large-scale prediction problems since (i) hundreds of species have to be simultaneously modeled and (ii) the survey data are usually inflated with zeros due to the absence of species for a large number of sites. The problem of tackling both issues simultaneously, which we refer to as the zero-inflated multi-target regression problem, has not been addressed by previous methods in statistics and machine learning. In this paper, we propose a novel deep model for the zero-inflated multi-target regression problem. To this end, we first model the joint distribution of multiple response variables as a multivariate probit model and then couple the positive outcomes with a multivariate log-normal distribution. By penalizing the difference between the two distributions’ covariance matrices, a link between both distributions is established. The whole model is cast as an end-to-end learning framework and we provide an efficient learning algorithm for our model that can be fully implemented on GPUs. We show that our model outperforms the existing state-of-the-art baselines on two challenging real-world species distribution datasets concerning bird and fish populations.

In recent years, we have witnessed tremendous progress in deep reinforcement learning (RL) for tasks such as Go, Chess, video games, and robot control. Nevertheless, other combinatorial domains, such as AI planning, still pose considerable challenges for RL approaches. The key difficulty in those domains is that a positive reward signal becomes {\em exponentially rare} as the minimal solution length increases. So, an RL approach loses its training signal. There has been promising recent progress by using a curriculum-driven learning approach that is designed to solve a single hard instance. We present a novel {\em automated} curriculum approach that dynamically selects from a pool of unlabeled training instances of varying task complexity guided by our {\em difficulty quantum momentum} strategy. We show how the smoothness of the task hardness impacts the final learning results. In particular, as the size of the instance pool increases, the ``hardness gap'' decreases, which facilitates a smoother automated curriculum based learning process. Our automated curriculum approach dramatically improves upon the previous approaches. We show our results on Sokoban, which is a traditional PSPACE-complete planning problem and presents a great challenge even for specialized solvers. Our RL agent can solve hard instances that are far out of reach for any previous state-of-the-art Sokoban solver. In particular, our approach can uncover plans that require hundreds of steps, while the best previous search methods would take many years of computing time to solve such instances. In addition, we show that we can further boost the RL performance with an intricate coupling of our automated curriculum approach with a curiosity-driven search strategy and a graph neural net representation.

In this work, we consider applying machine learning to the analysis and compression of audio signals in the context of monitoring elephants in sub-Saharan Africa. Earth’s biodiversity is increasingly under threat by sources of anthropogenic change (e.g. resource extraction, land use change, and climate change) and surveying animal populations is critical for developing conservation strategies. However, manually monitoring tropical forests or deep oceans is intractable. For species that communicate acoustically, researchers have argued for placing audio recorders in the habitats as a costeffective and non-invasive method, a strategy known as passive acoustic monitoring (PAM). In collaboration with conservation efforts, we construct a large labeled dataset of passive acoustic recordings of the African Forest Elephant via crowdsourcing, compromising thousands of hours of recordings in the wild. Using state-of-the-art techniques in artificial intelligence we improve upon previously proposed methods for passive acoustic monitoring for classification and segmentation. In real-time detection of elephant calls, network bandwidth quickly becomes a bottleneck and efficient ways to compress the data are needed. Most audio compression schemes are aimed at human listeners and are unsuitable for low-frequency elephant calls. To remedy this, we provide a novel end-to-end differentiable method for compression of audio signals that can be adapted to acoustic monitoring of any species and dramatically improves over naive coding strategies.

Citizen science projects are successful at gathering rich datasets for various applications. However, the data collected by citizen scientists are often biased — in particular, aligned more with the citizens’ preferences than with scientific objectives. We propose the Shift Compensation Network (SCN), an end-to-end learning scheme which learns the shift from the scientific objectives to the biased data while compensating for the shift by re-weighting the training data. Applied to bird observational data from the citizen science project eBird, we demonstrate how SCN quantifies the data distribution shift and outperforms supervised learning models that do not address the data bias. Compared with competing models in the context of covariate shift, we further demonstrate the advantage of SCN in both its effectiveness and its capability of handling massive high-dimensional data.

Many real-world tasks involve identifying signals from data satisfying background or prior knowledge. In domains like materials discovery, due to the flaws and biases in raw experimental data, the identification of X-ray diffraction (XRD) signals often requires significant (manual) expert work to find refined signals that are similar to the ideal theoretical ones. Automatically refining the raw XRD signals utilizing simulated theoretical data is thus desirable. We propose imitation refinement, a novel approach to refine imperfect input signals, guided by a pre-trained classifier incorporating prior knowledge from simulated theoretical data, such that the refined signals imitate the ideal ones. The classifier is trained on the ideal simulated data to classify signals and learns an embedding space where each class is represented by a prototype. The refiner learns to refine the imperfect signals with small modifications, such that their embeddings are closer to the corresponding prototypes. We show that the refiner can be trained in both supervised and unsupervised fashions. We further illustrate the effectiveness of the proposed approach both qualitatively and quantitatively in an X-ray diffraction signal refinement task in materials discovery.

Cascades represent rapid changes in networks. A cascading phenomenon of ecological and economic impact is the spread of invasive species in geographic landscapes. The most promising management strategy is often biocontrol, which entails introducing a natural predator able to control the invading population, a setting that can be treated as two interacting cascades of predator and prey populations. We formulate and study a nonlinear problem of optimal biocontrol: optimally seeding the predator cascade over time to minimize the harmful prey population. Recurring budgets, which typically face conservation organizations, naturally leads to sparse constraints which make the problem amenable to approximation algorithms. Available methods based on continuous relaxations scale poorly, to remedy this we develop a novel and scalable randomized algorithm based on a width relaxation, applicable to a broad class of combinatorial optimization problems. We evaluate our contributions in the context of biocontrol for the insect pest Hemlock Wolly Adelgid (HWA) in eastern North America. Our algorithm outperforms competing methods in terms of scalability and solution quality and finds near-optimal strategies for the control of the HWA for fine-grained networks -- an important problem in computational sustainability.

Multi-Entity Dependence Learning (MEDL) explores conditional correlations among multiple entities. The availability of rich contextual information requires a nimble learning scheme that tightly integrates with deep neural networks and has the ability to capture correlation structures among exponentially many outcomes. We propose MEDL_CVAE, which encodes a conditional multivariate distribution as a generating process. As a result, the variational lower bound of the joint likelihood can be optimized via a conditional variational auto-encoder and trained end-to-end on GPUs. Our MEDL_CVAE was motivated by two real-world applications in computational sustainability: one studies the spatial correlation among multiple bird species using the eBird data and the other models multi-dimensional landscape composition and human footprint in the Amazon rainforest with satellite images. We show that MEDL_CVAE captures rich dependency structures, scales better than previous methods, and further improves on the joint likelihood taking advantage of very large datasets that are beyond the capacity of previous methods.

Real-world problems are often not fully characterized by a single optimal solution, as they frequently involve multiple competing objectives; it is therefore important to identify the so-called Pareto frontier, which captures solution trade-offs. We propose a fully polynomial-time approximation scheme based on Dynamic Programming (DP) for computing a polynomially succinct curve that approximates the Pareto frontier to within an arbitrarily small epsilon > 0 on tree-structured networks. Given a set of objectives, our approximation scheme runs in time polynomial in the size of the instance and 1/epsilon. We also propose a Mixed Integer Programming (MIP) scheme to approximate the Pareto frontier. The DP and MIP Pareto frontier approaches have complementary strengths and are surprisingly effective. We provide empirical results showing that our methods outperform other approaches in efficiency and accuracy. Our work is motivated by a problem in computational sustainability concerning the proliferation of hydropower dams throughout the Amazon basin. Our goal is to support decision-makers in evaluating impacted ecosystem services on the full scale of the Amazon basin. Our work is general and can be applied to approximate the Pareto frontier of a variety of multiobjective problems on tree-structured networks.

We provide an exact and approximation algorithm based on Dynamic Programming and an approximation algorithm based on Mixed Integer Programming for optimizing for the so-called dendritic connectivity on tree-structured networks in a multi-objective setting. Dendritic connectivity describes the degree of connectedness of a network. We consider different variants of dendritic connectivity to capture both network connectivity with respect to long and short-to-middle distances. Our work is motivated by a problem in computational sustainability concerning the evaluation of trade-offs in ecosystem services due to the proliferation of hydropower dams throughout the Amazon basin. In particular, we consider trade-offs between energy production and river connectivity. River fragmentation can dramatically affect fish migrations and other ecosystem services, such as navigation and transportation. In the context of river networks, different variants of dendritic connectivity are important to characterize the movements of different fish species and human populations. Our approaches are general and can be applied to optimizing for dendritic connectivity for a variety of multi-objective problems on tree-structured networks.

The multivariate probit model (MVP) is a popular classic model for studying binary responses of multiple entities. Nevertheless, the computational challenge of learning the MVP model, given that its likelihood involves integrating over a multidimensional constrained space of latent variables, significantly limits its application in practice. We propose a flexible deep generalization of the classic MVP, the Deep Multivariate Probit Model (DMVP), which is an end-to-end learning scheme that uses an efficient parallel sampling process of the multivariate probit model to exploit GPU-boosted deep neural networks. We present both theoretical and empirical analysis of the convergence behavior of DMVP’s sampling process with respect to the resolution of the correlation structure. We provide convergence guarantees for DMVP and our empirical analysis demonstrates the advantages of DMVP’s sampling compared with standard MCMC-based methods. We also show that when applied to multi-entity modelling problems, which are natural DMVP applications, DMVP trains faster than classical MVP, by at least an order of magnitude, captures rich correlations among entities, and further improves the joint likelihood of entities compared with several competitive models.

Batch normalization (BN) is a technique to normalize activations in intermediate layers of deep neural networks. Its tendency to improve accuracy and speed up training have established BN as a favorite technique in deep learning. Yet, despite its enormous success, there remains little consensus on the exact reason and mechanism behind these improvements. In this paper we take a step towards a better understanding of BN, following an empirical approach. We conduct several experiments, and show that BN primarily enables training with larger learning rates, which is the cause for faster convergence and better generalization. For networks without BN we demonstrate how large gradient updates can result in diverging loss and activations growing uncontrollably with network depth, which limits possible learning rates. BN avoids this problem by constantly correcting activations to be zero-mean and of unit standard deviation, which enables larger gradient steps, yields faster convergence and may help bypass sharp local minima. We further show various ways in which gradients and activations of deep unnormalized networks are ill-behaved. We contrast our results against recent findings in random matrix theory, shedding new light on classical initialization schemes and their consequences.

Maintaining landscape connectivity is increasingly important in wildlife conservation, especially for species experiencing the effects of habitat loss and fragmentation. We propose a novel approach to dynamically optimize landscape connectivity. Our approach is based on a mixed integer program formulation, embedding a spatial capture-recapture model that estimates the density, space usage, and landscape connectivity for a given species. Our method takes into account the fact that local animal density and connectivity change dynamically and non-linearly with different habitat protection plans. In order to scale up our encoding, we propose a sampling scheme via random partitioning of the search space using parity functions. We show that our method scales to real-world size problems and dramatically outperforms the solution quality of an expectation maximization approach and a sample average approximation approach.

Understanding how species are distributed across landscapes over time is a fundamental question in biodiversity research. Unfortunately, most species distribution models only target a single species at a time, despite strong ecological evidence that species are not independently distributed. We propose Deep Multi-Species Embedding (DMSE), which jointly embeds vectors corresponding to multiple species as well as vectors representing environmental covariates into a common high-dimensional feature space via a deep neural network. Applied to bird observational data from the citizen science project eBird, we demonstrate how the DMSE model discovers inter-species relationships to outperform single-species distribution models (random forests and SVMs) as well as competing multi-label models. Additionally, we demonstrate the benefit of using a deep neural network to extract features within the embedding and show how they improve the predictive performance of species distribution modelling. An important domain contribution of the DMSE model is the ability to discover and describe species interactions while simultaneously learning the shared habitat preferences among species. As an additional contribution, we provide a graphical embedding of hundreds of bird species in the Northeast US.

Many network optimization problems can be formulated as stochastic network design problems in which edges are present or absent stochastically. Furthermore, protective actions can guarantee that edges will remain present. We consider the problem of finding the optimal protection strategy under a budget limit in order to maximize some connectivity measurements of the network. Previous approaches rely on the assumption that edges are independent. In this paper, we consider a more realistic setting where multiple edges are not independent due to natural disasters or regional events that make the states of multiple edges stochastically correlated. We use Markov Random Fields to model the correlation and define a new stochastic network design framework. We provide a novel algorithm based on Sample Average Approximation (SAA) coupled with a Gibbs or XOR sampler. The experimental results on real road network data show that the policies produced by SAA with the XOR sampler have higher quality and lower variance compared to SAA with Gibbs sampler.

The ability to represent complex high dimensional probability distributions in a compact form is one of the key insights in the field of graphical models. Factored representations are ubiquitous in machine learning and lead to major computational advantages. We explore a different type of compact representation based on discrete Fourier representations, complementing the classical approach based on conditional independencies. We show that a large class of probabilistic graphical models have a compact Fourier representation. This theoretical result opens up an entirely new way of approximating a probability distribution. We demonstrate the significance of this approach by applying it to the variable elimination algorithm. Compared with the traditional bucket representation and other approximate inference algorithms, we obtain significant improvements.

Arising from many applications at the intersection of decision-making and machine learning, Marginal Maximum A Posteriori (Marginal MAP) problems unify the two main classes of inference, namely maximization (optimization) and marginal inference (counting), and are believed to have higher complexity than both of them. We propose XORMMAP, a novel approach to solve the Marginal MAP problem, which represents the intractable counting subproblem with queries to NP oracles, subject to additional parity constraints. XORMMAP provides a constant factor approximation to the Marginal MAP problem, by encoding it as a single optimization in a polynomial size of the original problem. We evaluate our approach in several machine learning and decision-making applications, and show that our approach outperforms several state-of-the-art Marginal MAP solvers.

Identifying important components or factors in large amounts of noisy data is a key problem in machine learning and data mining. Motivated by a pattern decomposition problem in materials discovery, aimed at discovering new materials for renewable energy, e.g. for fuel and solar cells, we introduce CombiFD, a framework for factor based pattern decomposition that allows the incorporation of a-priori knowledge as constraints, including complex combinatorial constraints. In addition, we propose a new pattern decomposition algorithm, called AMIQO, based on solving a sequence of (mixed-integer) quadratic programs. Our approach considerably outperforms the state of the art on the materials discovery problem, scaling to larger datasets and recovering more precise and physically meaningful decompositions. We also show the effectiveness of our approach for enforcing background knowledge on other application domains.

Understanding spatio-temporal resource preferences is paramount in the design of policies for sustainable development. Unfortunately, resource preferences are often unknown to policy-makers and have to be inferred from data. In this paper we consider the problem of inferring agents' preferences from observed movement trajectories, and formulate it as an Inverse Reinforcement Learning (IRL) problem . With the goal of informing policy-making, we take a probabilistic approach and consider generative models that can be used to simulate behavior under new circumstances such as changes in resource availability, access policies, or climate. We study the Dynamic Discrete Choice (DDC) models from econometrics and prove that they generalize the Max-Entropy IRL model, a widely used probabilistic approach from the machine learning literature. Furthermore, we develop SPL-GD, a new learning algorithm for DDC models that is considerably faster than the state of the art and scales to very large datasets. We consider an application in the context of pastoralism in the arid and semi-arid regions of Africa, where migratory pastoralists face regular risks due to resource availability, droughts, and resource degradation from climate change and development. We show how our approach based on satellite and survey data can accurately model migratory pastoralism in East Africa and that it considerably outperforms other approaches on a large-scale real-world dataset of pastoralists' movements in Ethiopia collected over 3 years.

Newly-discovered materials have been central to recent technological advances. They have contributed significantly to breakthroughs in electronics, renewable energy and green buildings, and overall, have promoted the advancement of global human welfare. Yet, only a fraction of all possible materials have been explored. Accelerating the pace of discovery of materials would foster technological innovations, and would potentially address pressing issues in sustainability, such as energy production or consumption. The bottleneck of this discovery cycle lies, however, in the analysis of the materials data. As materials scientists have recently devised techniques to efficiently create thousands of materials and experimentalists have developed new methods and tools to characterize these materials, the limiting factor has become the data analysis itself. Hence, the goal of this paper is to stimulate the development of new computational techniques for the analysis of materials data, by bringing together the complimentary expertise of materials scientists and computer scientists. In collaboration with two major research laboratories in materials science, we provide the first publicly available dataset for the phase map identification problem. In addition, we provide a parameterized synthetic data generator to assess the quality of proposed approaches, as well as tools for data visualization and solution evaluation.

Markov Chains are a fundamental tool for the analysis of real world phenomena and randomized algorithms. Given a graph with some specified sink nodes and an initial probability distribution,we consider the problem of designing an absorbing Markov Chain that minimizes the time required to reach a sink node, by selecting transition probabilities subject to some natural regularity constraints. By exploiting the Markovian structure, we obtain closed form expressions for the objective function as well as its gradient, which can be thus evaluated efficiently without any simulation of the underlying process and fed to a gradient-based optimization package. For the special case of designing reversible Markov Chains, we show that global optimum can be efficiently computed by exploiting convexity. We demonstrate how our method can be used for the evaluation and design of local search methods tailored for certain domains.

We propose a general framework for boosting combinatorial solvers through human computation. Our framework combines insights from human workers with the power of combinatorial optimization. The combinatorial solver is also used to guide requests for the workers, and thereby obtain the most useful human feedback quickly. Our approach also incorporates a problem decomposition approach with a general strategy for discarding incorrect human input. We apply this framework in the domain of materials discovery, and demonstrate a speedup of over an order of magnitude.

In recent years, a number of probabilistic inference and counting techniques have been proposed that exploit pairwise independent hash functions to infer properties of succinctly defined high-dimensional sets. While providing desirable statistical guarantees, typical constructions of such hash functions are themselves not amenable to efficient inference. Inspired by the success of LDPC codes, we propose the use of low-density parity constraints to make inference more tractable in practice. While not strongly universal, we show that such sparse constraints belong to a new class of hash functions that we call Average Universal. These weaker hash functions retain the desirable statistical guarantees needed by most such probabilistic inference methods. Thus, they continue to provide provable accuracy guarantees while at the same time making a number of algorithms significantly more scalable in practice. Using this technique, we provide new, tighter bounds for challenging discrete integration and model counting problems.

Complex (imaginary) signals arise commonly in the field of communications in the form of time series in the complex space. In this work we propose a symbolic approach for such signals based on string kernels derived from a complex SAX representation and apply it to a challenging counting problem. Our approach, that we call cStrings, is within a Gaussian process regression framework and outperforms established Fourier transforms and complex kernels, achieving a correlation coefficient of 0.985 when predicting the number of targets sensed by a pulsed Doppler radar.

Our work is motivated by an important network design application in computational sustainability concerning wildlife conservation. In the face of human development and climate change, it is important that conservation plans for protecting landscape connectivity exhibit certain level of robustness. While previous work has focused on conservation strategies that result in a connected network of habitat reserves, the robustness of the proposed solutions has not been taken into account. In order to address this important aspect, we formalize the problem as a node-weighted bi-criteria network design problem with connectivity requirements on the number of disjoint paths between pairs of nodes. While in most previous work on survivable network design the objective is to minimize the cost of the selected network, our goal is to optimize the quality of the selected paths within a specified budget, while meeting the connectivity requirements. We characterize the complexity of the problem under different restrictions. We provide a mixed-integer programming encoding that allows for finding solutions with optimality guarantees, as well as a hybrid local search method with better scaling behavior but no guarantees. We evaluate the typical-case performance of our approaches using a synthetic benchmark, and apply them to a large-scale real-world network design problem concerning the conservation of wolverine and lynx populations in the U.S. Rocky Mountains (Montana).

Biodiversity underpins ecosystem goods and services and hence protecting it is key to achieving sustainability. However, the persistence of many species is threatened by habitat loss and fragmentation due to human land use and climate change. Conservation efforts are implemented under very limited economic resources, and therefore designing scalable, cost-efficient and systematic approaches for conservation planning is an important and challenging computational task. In particular, preserving landscape connectivity between good habitat has become a key conservation priority in recent years. We give an overview of landscape connectivity conservation and some of the underlying graph-theoretic optimization problems. We present a synthetic generator capable of creating families of randomized structured problems, capturing the essential features of real-world instances but allowing for a thorough typical-case performance evaluation of different solution methods. We also present two large-scale real-world datasets, including economic data on land cost, and species data for grizzly bears, wolverines and lynx.

Citizen scientists are playing an increasing role in helping collect, process, and/or analyze data used to study a variety of scientific phenomena. We address the problem of identifying tasks that are rewarding to the citizen scientists, which results in greater participation, leading to more data and better models. We apply our methodology to eBird, whose participants are avid birders interested in observing different species while contributing to science. In order to improve the birders' chances of meeting their goals, we consider the following probabilistic maximum coverage problem: Given a set of locations, select a subset of size k, such that the birders maximize the expected number of observed species by visiting such locations. We also consider a secondary objective that gives preference to birding sites not previously visited. We consider two variants of the probabilistic maximum coverage problem, provide a theoretical analysis, describe several algorithms with provable approximation guarantees, as well as heuristic approaches, and provide empirical results using eBird data. Our algorithms are fast and provide high quality recommendations.

Integration is affected by the curse of dimensionality and quickly becomes intractable as the dimensionality of the problem grows. We propose a randomized algorithm that, with high probability, gives a constant-factor approximation of a general discrete integral defined over an exponentially large set. This algorithm relies on solving only a small number of instances of a discrete combinatorial optimization problem subject to randomly generated parity constraints used as a hash function. As an application, we demonstrate that with a small number of MAP queries we can efficiently approximate the partition function of discrete graphical models, which can in turn be used, for instance, for marginal computation or model selection.

We consider the problem of sampling from a probability distribution defined over a high-dimensional discrete set, specified for instance by a graphical model. We propose a sampling algorithm, called PAWS, based on embedding the set into a higher-dimensional space which is then randomly projected using universal hash functions to a lower-dimensional subspace and explored using combinatorial search methods. Our scheme can leverage fast combinatorial optimization tools as a blackbox and, unlike MCMC methods, samples produced are guaranteed to be within an (arbitrarily small) constant factor of the true probability distribution. We demonstrate that by using state-of-the-art combinatorial search tools, PAWS can efficiently sample from Ising grids with strong interactions and from software verification instances, while MCMC and variational methods fail in both cases.

In recent years, significant progress in the area of search, constraint satisfaction, and automated reasoning has been driven in part by the study of challenge problems from combinatorics and finite algebra. This work has led to the discovery of interesting discrete structures with intricate mathematical properties. While some of those results have resolved open questions and conjectures, a shortcoming is that they generally do not provide further mathematical insights, from which one could derive more general observations. We propose an approach that integrates specialized combinatorial search, using so-called streamlining, with a human computation component. We use this approach to discover efficient constructive procedures for generating certain classes of combinatorial objects of any size. More specifically, using our framework, we discovered two complementary efficient constructions for generating so-called Spatially Balanced Latin squares (SBLS) of any order N, such that 2N+1 is prime. Previously constructions for SBLSs were not known. Our approach also enabled us to derive a new lower bound for so-called weak Schur numbers, improving on a series of earlier results for Schur numbers.

In this paper we describe eBird, a citizen science project that takes advantage of human observational capacity and machine learning methods to explore the synergies between human computation and mechanical computation. We call this model a Human/Computer Learning Network, whose core is an active learning feedback loop between humans and machines that dramatically improves the quality of both, and thereby continually improves the effectiveness of the network as a whole. Human/Computer Learning Networks leverage the contributions of a broad recruitment of human observers and processes their contributed data with Artificial Intelligence algorithms leading to a computational power that far exceeds the sum of the individual parts.

Given a probabilistic graphical model, its density of states is a function that, for any likelihood value, gives the number of configurations with that probability. We introduce a novel message-passing algorithm called Density Propagation (DP) for estimating this function. We show that DP is exact for tree-structured graphical models and is, in general, a strict generalization of both sum-product and max-product algorithms. Further, we use density of states and tree decomposition to introduce a new family of upper and lower bounds on the partition function. For any tree decompostion, the new upper bound based on finer-grained density of state information is provably at least as tight as previously known bounds based on convexity of the log-partition function, and strictly stronger if a general condition holds. We conclude with empirical evidence of improvement over convex relaxations and mean-field based bounds.

The conservation of wildlife corridors between existing habitat preserves is important for combating the effects of habitat loss and fragmentation facing species of concern. We introduce the Steiner Multigraph Problem to model the problem of minimum-cost wildlife corridor design for multiple species with different landscape requirements. This problem can also model other analogous settings in wireless and social networks. As a generalization of Steiner forest, the goal is to find a minimum-cost subgraph that connects multiple sets of terminals. In contrast to Steiner forest, each set of terminals can only be connected via a subset of the nodes. Generalizing Steiner forest in this way makes the problem NP-hard even when restricted to two pairs of terminals. However, we show that if the node subsets have a nested structure, the problem admits a fixed-parameter tractable algorithm in the number of terminals. We successfully test exact and heuristic solution approaches on a wildlife corridor instance for wolverines and lynx in western Montana, showing that though the problem is computationally hard, heuristics perform well, and provably optimal solutions can still be obtained.

Consider a combinatorial state spaceS, such as the set of all truth assignments toN Boolean variables. Given a partition of S, we consider the problem of estimating the size of all the subsets in which S is divided. This problem, also known as computing the density of states, is quite general and has many applications. For instance, if we consider a Boolean formula in CNF and we partition according to the number of violated constraints, computing the density of states is a generalization of both SAT, MAX-SAT and model counting. We propose a novel Markov Chain Monte Carlo algorithm to compute the density of states of Boolean formulas that is based on a flat histogram approach. Our method represents a new approach to a variety of inference, learning, and counting problems. We demonstrate its practical effectiveness by showing that the method converges quickly to an accurate solution on a range of synthetic and real-world instances. 1

We propose a novel Adaptive Markov Chain Monte Carlo algorithm to compute the partition function. In particular, we show how to accelerate a flat histogram sampling technique by significantly reducing the number of ``null moves'' in the chain, while maintaining asymptotic convergence properties. Our experiments show that our method converges quickly to highly accurate solutions on a range of benchmark instances, outperforming other state-of-the-art methods such as IJGP, TRW, and Gibbs sampling both in run-time and accuracy. We also show how obtaining a so-called density of states distribution allows for efficient weight learning in Markov Logic theories.

No abstract available.

In this paper we propose a probabilistic classification algorithm with a novel Dynamic Time Warping (DTW) kernel to automatically recognize flight calls of different species of birds. The performance of the method on a real world dataset of warbler (Parulidae) flight calls is competitive to human expert recognition levels and outperforms other classifiers trained on a variety of feature extraction approaches. In addition we offer a novel and intuitive DTW kernel formulation which is positive semi-definite in contrast with previous work. Finally we obtain promising results with a larger dataset of multiple species that we can handle efficiently due to the explicit multiclass probit likelihood of the proposed approach.

In Verification and in (optimal) AI Planning, a successful method is to formulate the application as boolean satisfiability (SAT), and solve it with state-of-the-art DPLL-based procedures. There is a lack of understanding of why this works so well. Focussing on the Planning context, we identify a form of problem structure concerned with the symmetrical or asymmetrical nature of the cost of achieving the individual planning goals. We quantify this sort of structure with a simple numeric parameter called AsymRatio, ranging between 0 and 1. We run experiments in 10 benchmark domains from the International Planning Competitions since 2000; we show that AsymRatio is a good indicator of SAT solver performance in 8 of these domains. We then examine carefully crafted synthetic planning domains that allow control of the amount of structure, and that are clean enough for a rigorous analysis of the combinatorial search space. The domains are parameterized by size, and by the amount of structure. The CNFs we examine are unsatisfiable, encoding one planning step less than the length of the optimal plan. We prove upper and lower bounds on the size of the best possible DPLL refutations, under different settings of the amount of structure, as a function of size. We also identify the best possible sets of branching variables (backdoors). With minimum AsymRatio, we prove exponential lower bounds, and identify minimal backdoors of size linear in the number of variables. With maximum AsymRatio, we identify logarithmic DPLL refutations (and backdoors), showing a doubly exponential gap between the two structural extreme cases. The reasons for this behavior -- the proof arguments -- illuminate the prototypical patterns of structure causing the empirical behavior observed in the competition benchmarks.

We propose a new technique for sampling the solutions of combinatorial problems in a near-uniform manner. We focus on problems specified as a Boolean formula, i.e., on SAT instances. Sampling for SAT problems has been shown to have interesting connections with probabilistic reasoning, making practical sampling algorithms for SAT highly desirable. The best current approaches are based on Markov Chain Monte Carlo methods, which have some practical limitations. Our approach exploits combinatorial properties of random parity (X O R) constraints to prune away solutions near-uniformly. The final sample is identified amongst the remaining ones using a state-of-the-art SAT solver. The resulting sampling distribution is provably arbitrarily close to uniform. Our experiments show that our technique achieves a significantly better sampling quality than the best alternative.

Recently, there has been significant progress in our understanding of the computational nature of combinatorial problems. Randomized search methods, both complete and incomplete, often outperform deterministic strategies. In this paper, we relate the performance of randomized methods to the geometric properties of the underlying search space. In particular, our study reveals the inherent fractal nature of the search space at different-length scales, for a range of combinatorial problems. We also discuss the impact of these results on the design of better search methods.

Recently, there has been much interest in enhancing purely combinatorial formalisms with numerical information. For example, planning formalisms can be enriched by taking resource constraints and probabilistic information into account. The mixed integer programming (MIP) paradigm from operations research provides a natural tool for solving optimization problems that combine such numeric and non-numeric information. The MIP approach relies heavily on linear program relaxations and branch-and-bound search. This is in contrast with depth-first or iterative deepening strategies generally used in AI. We provide a detailed characterization of the structure of the underlying search spaces as explored by these search strategies. Our analysis indicates that the traditional approach of identifying dominating search strategies for a given problem domain is inadequate. We show that much can be gained from combining search strategies for solving hard MIP problems, thereby leveraging the strength of different search strategies regarding both the combinatorial and numeric components of the problem.

A distributed problem solving approach to job shop scheduling is described. The approach views the system as an organisation. Agents are assigned different roles and functions depending on their position within the structure of the organisation. In this organisation, agents of the same level state their interests independently of each other and therefore conflict is likely to occur. A major thesis of the research reported here is that not only is it important to deal with conflict but also that conflict as a consequence of the scheduling process should be exploited as a way of integrating different scheduling perspectives, as a way of allowing agents to express their own interests independently of each other and, thus, as a way of guaranteeing pluralism by providing agents with both empirical knowledge (heuristics, dispatch rules) and theoretical knowledge (optimal algorithms).>