Nanoporous materials (NPMs) are suitable for solving some of the society's biggest challenges including carbon capture and conversion, storing hydrogen and methane, and sensing gases. The key challenge in discovering high-performing NPMs for a target application is that making and evaluating candidate NPMs requires performing resource-expensive wet-lab experiments. We consider the problem of discovering NPMs using existing experimental data of NPM evaluations. The overall goal is to find better NPMs than the best NPMs from the past experimental data. A simple approach is to create a surrogate model to match the objective values on the given dataset and employ it to score candidate NPMs to discover optimized NPMs. However, this surrogate model will fail because it does not have the appropriate search bias for the goal of optimization. To address this challenge, we propose a novel surrogate modeling approach that combines value matching loss with an optimization bias as regularizer. The key idea is to algorithmically realize search bias is to mimic the search behavior of monotonically increasing sequences of NPMs from the given dataset. Experiments on multiple real-world NPM discovery tasks demonstrate that our proposed surrogate model discovers significantly better NPMs than baselines including value matching surrogate model and one-step Bayesian optimization.

Configuring the parameters of additive manufacturing processes for metal alloys is a challenging problem due to complex relationships between input parameters (e.g., laser power, scan speed) and quality of printed outputs. The standard trial-and-error approach to find feasible parameter configurations is highly inefficient because validating each configuration is expensive in terms of resources (physical and human labor) and the configuration space is very large. This paper combines the general principles of AI-driven adaptive experimental design with domain knowledge to address the challenging problem of discovering feasible configurations. The key idea is to build a surrogate model from past experiments to intelligently select a small batch of input configurations for validation in each iteration. To demonstrate the effectiveness of this methodology, we deploy it for Directed Energy Deposition process to print GRCop-42, a high-performance copper–chromium–niobium alloy developed by NASA for aerospace applications. Within three months, our approach yielded multiple defect-free outputs across a range of laser powers—dramatically reducing time-to-result and resource expenditure compared to several months of manual experimentation by domain scientists with no success. By enabling high-quality GRCop-42 fabrication on readily available infrared laser platforms for the first time, we democratize access to this critical alloy, paving the way for cost-effective, decentralized production for aerospace applications.

Offline safe reinforcement learning (OSRL) involves learning a decision-making policy to maximize rewards from a fixed batch of training data to satisfy pre-defined safety constraints. However, adapting to varying safety constraints during deployment without retraining remains an under-explored challenge. To address this challenge, we introduce constraint-adaptive policy switching (CAPS), a wrapper framework around existing offline RL algorithms. During training, CAPS uses offline data to learn multiple policies with a shared representation that optimize different reward and cost trade-offs. During testing, CAPS switches between those policies by selecting at each state the policy that maximizes future rewards among those that satisfy the current cost constraint. Our experiments on 38 tasks from the DSRL benchmark demonstrate that CAPS consistently outperforms existing methods, establishing a strong wrapper-based baseline for OSRL.

Artificial Intelligence (AI) and Machine Learning hold immense potential to accelerate scientific discovery and engineering design. A fundamental challenge in these domains involves efficiently exploring a large space of hypotheses using expensive experiments in a resource-efficient manner. My research focuses on developing novel adaptive experimental design methods to address this broad challenge. Specifically, I develop new probabilistic modeling and decision making tools that operate in small data settings. These approaches have yielded substantial improvements in sample-efficiency, particularly for black-box optimization over high-dimensional combinatorial spaces (e.g., sequences and graphs). This cover letter outlines key methods I have developed and their real-world sustainability applications in areas such as nano-porous materials discovery, hardware design, and additive manufacturing. Additionally, I highlight my initiatives to foster collaboration between Science/Engineering and AI communities.

Selecting an optimal set of exemplars is critical for good performance of in-context learning.However, prior exemplar search methods narrowly optimize for predictive accuracy, critically neglecting model calibration-a key determinant of trustworthiness and safe deployment.In this paper, we formulate exemplar selection as a multi-objective optimization problem, explicitly targeting both the maximization of predictive accuracy and the minimization of expected calibration error.We solve this problem with a sample-efficient Combinatorial Bayesian Optimization algorithm (COM-BOM) to find the Pareto front that optimally trades off the two objectives of accuracy and calibration.We evaluate COM-BOM on multiple tasks from unsaturated MMLU-Pro benchmark and find that COM-BOM beats or matches the baselines at jointly optimizing the two objectives, while requiring a minimal number of LLM API calls.

We study the problem of Offline Safe Reinforcement Learning (OSRL), where the goal is to learn a reward-maximizing policy from fixed data under a cumulative cost constraint. We propose a novel OSRL approach that frames the problem as a minimax objective and solves it by combining offline RL with online optimization algorithms. We prove the approximate optimality of this approach when integrated with an approximate offline RL oracle and no-regret online optimization. We also present a practical approximation that can be combined with any offline RL algorithm, eliminating the need for offline policy evaluation. Empirical results on the DSRL benchmark demonstrate that our method reliably enforces safety constraints under stringent cost budgets, while achieving high rewards. The code is available at https://github.com/yassineCh/O3SRL.

We introduce BO4Mob, a new benchmark framework for high-dimensional Bayesian Optimization (BO), driven by the challenge of origin-destination (OD) travel demand estimation in large urban road networks. Estimating OD travel demand from limited traffic sensor data is a difficult inverse optimization problem, particularly in real-world, large-scale transportation networks. This problem involves optimizing over high-dimensional continuous spaces where each objective evaluation is computationally expensive, stochastic, and non-differentiable. BO4Mob comprises five scenarios based on real-world San Jose, CA road networks, with input dimensions scaling up to 10,100. These scenarios utilize high-resolution, open-source traffic simulations that incorporate realistic nonlinear and stochastic dynamics. We demonstrate the benchmark's utility by evaluating five optimization methods: three state-of-the-art BO algorithms and two non-BO baselines. This benchmark is designed to support both the development of scalable optimization algorithms and their application for the design of data-driven urban mobility models, including high-resolution digital twins of metropolitan road networks. Code and documentation are available at https://github.com/UMN-Choi-Lab/BO4Mob.

Offline optimization is an emerging problem in many experimental engineering domains including protein, drug or aircraft design, where online experimentation to collect evaluation data is too expensive or dangerous. To avoid that, one has to optimize an unknown function given only its offline evaluation at a fixed set of inputs. A naive solution to this problem is to learn a surrogate model of the unknown function and optimize this surrogate instead. However, such a naive optimizer is prone to erroneous overestimation of the surrogate (possibly due to over-fitting on a biased sample of function evaluation) on inputs outside the offline dataset. Prior approaches addressing this challenge have primarily focused on learning robust surrogate models. However, their search strategies are derived from the surrogate model rather than the actual offline data. To fill this important gap, we introduce a new learning-to-search perspective for offline optimization by reformulating it as an offline reinforcement learning problem. Our proposed policy-guided gradient search approach explicitly learns the best policy for a given surrogate model created from the offline data. Our empirical results on multiple benchmarks demonstrate that the learned optimization policy can be combined with existing offline surrogates to significantly improve the optimization performance.

Offline design optimization problem arises in numerous science and engineering applications including material and chemical design, where expensive online experimentation necessitates the use of *in silico* surrogate functions to predict and maximize the target objective over candidate designs. Although these surrogates can be learned from offline data, their predictions are often inaccurate outside the offline data regime. This challenge raises a fundamental question about the impact of imperfect surrogate model on the performance gap between its optima and the true optima, and to what extent the performance loss can be mitigated. Although prior work developed methods to improve the robustness of surrogate models and their associated optimization processes, a provably quantifiable relationship between an imperfect surrogate and the corresponding performance gap, as well as whether prior methods directly address it, remain elusive. To shed light on this important question, we present a theoretical framework to understand offline black-box optimization, by explicitly bounding the optimization quality based on how well the surrogate matches the latent gradient field that underlines the offline data. Inspired by our theoretical analysis, we propose a principled black-box gradient matching algorithm to create effective surrogate models for offline optimization, improving over prior approaches on various real-world benchmarks.

We consider the problem of optimizing expensive black-box functions over high-dimensional combinatorial spaces which arises in many science, engineering, and ML applications. We use Bayesian Optimization (BO) and propose a novel surrogate modeling approach for efficiently handling a large number of binary and categorical parameters. The key idea is to select a number of discrete structures from the input space (the dictionary) and use them to define an ordinal embedding for high-dimensional combinatorial structures. This allows us to use existing Gaussian process models for continuous spaces. We develop a principled approach based on binary wavelets to construct dictionaries for binary spaces, and propose a randomized construction method that generalizes to categorical spaces. We provide theoretical justification to support the effectiveness of the dictionary-based embeddings. Our experiments on diverse real-world benchmarks demonstrate the effectiveness of our proposed surrogate modeling approach over state-of-the-art BO methods.

We introduce GAUCHE, an open-source library for GAUssian processes in CHEmistry. Gaussian processes have long been a cornerstone of probabilistic machine learning, affording particular advantages for uncertainty quantification and Bayesian optimisation. Extending Gaussian processes to molecular representations, however, necessitates kernels defined over structured inputs such as graphs, strings and bit vectors. By providing such kernels in a modular, robust and easy-to-use framework, we seek to enable expert chemists and materials scientists to make use of state-of-the-art black-box optimization techniques. Motivated by scenarios frequently encountered in practice, we showcase applications for GAUCHE in molecular discovery, chemical reaction optimisation and protein design. The codebase is made available at https://github.com/leojklarner/gauche.

The complexity of manycore System-on-chips (SoCs) is growing faster than our ability to manage them to reduce the overall energy consumption. Further, as SoC design moves toward three-dimensional (3D) architectures, the core's power density increases leading to unacceptable high peak chip temperatures. In this article, we consider the optimization problem of dynamic power management (DPM) in manycore SoCs for an allowable performance penalty (say, 5%) and admissible peak chip temperature. We employ a machine learning– (ML) based DPM policy, which selects the voltage/frequency levels for different cluster of cores as a function of the application workload features such as core computation and inter-core traffic, and so on. We propose a novel learning-to-search (L2S) framework to automatically identify an optimized sequence of DPM decisions from a large combinatorial space for joint energy-thermal optimization for one or more given applications. The optimized DPM decisions are given to a supervised learning algorithm to train a DPM policy, which mimics the corresponding decision-making behavior. Our experiments on two different manycore architectures designed using wireless interconnect and monolithic 3D demonstrate that principles behind the L2S framework are applicable for more than one configuration. Moreover, L2S-based DPM policies achieve up to 30% energy-delay product savings and reduce the peak chip temperature by up to 17 °C compared to the state-of-the-art ML methods for an allowable performance overhead of only 5%.

Optimizing expensive to evaluate black-box functions over an input space consisting of all permutations of d objects is an important problem with many real-world applications. For example, placement of functional blocks in hardware design to optimize performance via simulations. The overall goal is to minimize the number of function evaluations to find high-performing permutations. The key challenge in solving this problem using the Bayesian optimization (BO) framework is to trade-off the complexity of statistical model and tractability of acquisition function optimization. In this paper, we propose and evaluate two algorithms for BO over Permutation Spaces (BOPS). First, BOPS-T employs Gaussian process (GP) surrogate model with Kendall kernels and a Tractable acquisition function optimization approach to select the sequence of permutations for evaluation. Second, BOPS-H employs GP surrogate model with Mallow kernels and a Heuristic search approach to optimize the acquisition function. We theoretically analyze the performance of BOPS-T to show that their regret grows sub-linearly. Our experiments on multiple synthetic and real-world benchmarks show that both BOPS-T and BOPS-H perform better than the state-of-the-art BO algorithm for combinatorial spaces. To drive future research on this important problem, we make new resources and real-world benchmarks available to the community.

Resistive random-access memory (ReRAM)-based architectures can be used to accelerate convolutional neural network (CNN) training. However, existing architectures either do not support normalization at all or they support only a limited version of it. Moreover, it is common practice for CNNs to add normalization layers after every convolution layer. In this work, we show that while normalization layers are necessary to train deep CNNs, only a few such layers are sufficient for effective training. A large number of normalization layers do not improve prediction accuracy; it necessitates additional hardware and gives rise to performance bottlenecks. To address this problem, we proposeDeepTrain, a heterogeneous architecture enabled by a Bayesian optimization (BO) methodology; together, they provide adequate hardware and software support for normalization operations. The proposed BO methodology determines the minimum number of normalization operations necessary for a given CNN. Experimental evaluation indicates that the BO-enabledDeepTrainarchitecture achieves up to$15\times $speedup compared to a conventional GPU for training CNNs with no accuracy loss while utilizing only a few normalization layers.

Bayesian optimization (BO) is an efficient framework for solving black-box optimization problems with expensive function evaluations. This paper addresses the BO problem setting for combinatorial spaces (e.g., sequences and graphs) that occurs naturally in science and engineering applications. A prototypical example is molecular optimization guided by expensive experiments. The key challenge is to balance the complexity of statistical models and tractability of search to select combinatorial structures for evaluation. In this paper, we propose an efficient approach referred as Mercer Features for Combinatorial Bayesian Optimization (MerCBO). The key idea behind MerCBO is to provide explicit feature maps for diffusion kernels over discrete objects by exploiting the structure of their combinatorial graph representation. These Mercer features combined with Thompson sampling as the acquisition function allows us to employ efficient solvers for finding the next structure for evaluation. Experimental evaluation on diverse real-world benchmarks demonstrates that MerCBO performs similarly or better than prior methods.

Mobile system-on-chips (SoCs) are growing in their complexity and heterogeneity (e.g., Arm’s Big-Little architecture) to meet the needs of emerging applications, including games and artificial intelligence. This makes it very challenging to optimally manage the resources (e.g., controlling the number and frequency of different types of cores) at runtime to meet the desired trade-offs among multiple objectives such as performance and energy. This paper proposes a novel information-theoretic framework referred to as PaRMIS to create Pareto-optimal resource management policies for given target applications and design objectives. PaRMIS specifies parametric policies to manage resources and learns statistical models from candidate policy evaluation data in the form of target design objective values. The key idea is to select a candidate policy for evaluation in each iteration guided by statistical models that maximize the information gain about the true Pareto front. Experiments on a commercial heterogeneous SoC show that PaRMIS achieves better Pareto fronts and is easily usable to optimize complex objectives (e.g., performance per Watt) when compared to prior methods

We consider the problem of optimizing hybrid structures (mixture of discrete and continuous input variables) via expensive black-box function evaluations. This problem arises in many real-world applications. For example, in materials design optimization via lab experiments, discrete and continuous variables correspond to the presence/absence of primitive elements and their relative concentrations respectively. The key challenge is to accurately model the complex interactions between discrete and continuous variables. In this paper, we propose a novel approach referred as Hybrid Bayesian Optimization (HyBO) by utilizing diffusion kernels, which are naturally defined over continuous and discrete variables. We develop a principled approach for constructing diffusion kernels over hybrid spaces by utilizing the additive kernel formulation, which allows additive interactions of all orders in a tractable manner. We theoretically analyze the modeling strength of additive hybrid kernels and prove that it has the universal approximation property. Our experiments on synthetic and six diverse real-world benchmarks show that HyBO significantly outperforms the state-of-the-art methods.

We consider the problem of optimizing combinatorial spaces (e.g., sequences, trees, and graphs) using expensive black-box function evaluations. For example, optimizing molecules for drug design using physical lab experiments. Bayesian optimization (BO) is an efficient framework for solving such problems by intelligently selecting the inputs with high utility guided by a learned surrogate model. A recent BO approach for combinatorial spaces is through a reduction to BO over continuous spaces by learning a latent representation of structures using deep generative models (DGMs). The selected input from the continuous space is decoded into a discrete structure for performing function evaluation. However, the surrogate model over the latent space only uses the information learned by the DGM, which may not have the desired inductive bias to approximate the target black-box function. To overcome this drawback, this paper proposes a principled approach referred as LADDER. The key idea is to define a novel structure-coupled kernel that explicitly integrates the structural information from decoded structures with the learned latent space representation for better surrogate modeling. Our experiments on real-world benchmarks show that LADDER significantly improves over the BO over latent space method, and performs better or similar to state-of-the-art methods.

We consider the problem of black-box multi-objective optimization (MOO) using expensive function evaluations (also referred to as experiments), where the goal is to approximate the true Pareto set of solutions by minimizing the total resource cost of experiments. For example, in hardware design optimization, we need to find the designs that trade-off performance, energy, and area overhead using expensive computational simulations. The key challenge is to select the sequence of experiments to uncover high-quality solutions using minimal resources. In this paper, we propose a general framework for solving MOO problems based on the principle of output space entropy (OSE) search: select the experiment that maximizes the information gained per unit resource cost about the true Pareto front. We appropriately instantiate the principle of OSE search to derive efficient algorithms for the following four MOO problem settings: 1) The most basic single-fidelity setting, where experiments are expensive and accurate; 2) Handling black-box constraints which cannot be evaluated without performing experiments; 3) The discrete multi-fidelity setting, where experiments can vary in the amount of resources consumed and their evaluation accuracy; and 4) The continuous-fidelity setting, where continuous function approximations result in a huge space of experiments. Experiments on diverse synthetic and real-world benchmarks show that our OSE search based algorithms improve over state-of-the-art methods in terms of both computational-efficiency and accuracy of MOO solutions.

We study the novel problem of blackbox optimization of multiple objectives via multi-fidelity function evaluations that vary in the amount of resources consumed and their accuracy. The overall goal is to appromixate the true Pareto set of solutions by minimizing the resources consumed for function evaluations. For example, in power system design optimization, we need to find designs that trade-off cost, size, efficiency, and thermal tolerance using multi-fidelity simulators for design evaluations. In this paper, we propose a novel approach referred as Multi-Fidelity Output Space Entropy Search for Multi-objective Optimization (MF-OSEMO) to solve this problem. The key idea is to select the sequence of candidate input and fidelity-vector pairs that maximize the information gained about the true Pareto front per unit resource cost. Our experiments on several synthetic and real-world benchmark problems show that MF-OSEMO, with both approximations, significantly improves over the state-of-the-art single-fidelity algorithms for multi-objective optimization. Please note: A corrigendum was submitted for this paper on 24 September 2020.

We consider the problem of multi-objective (MO) blackbox optimization using expensive function evaluations, where the goal is to approximate the true Pareto set of solutions while minimizing the number of function evaluations. For example, in hardware design optimization, we need to find the designs that trade-off performance, energy, and area overhead using expensive simulations. We propose a novel uncertainty-aware search framework referred to as USeMO to efficiently select the sequence of inputs for evaluation to solve this problem. The selection method of USeMO consists of solving a cheap MO optimization problem via surrogate models of the true functions to identify the most promising candidates and picking the best candidate based on a measure of uncertainty. We also provide theoretical analysis to characterize the efficacy of our approach. Our experiments on several synthetic and six diverse real-world benchmark problems show that USeMO consistently outperforms the state-of-the-art algorithms.

Efficiency of power management system (PMS) is one of the key performance metrics for highly integrated system on chips (SoCs). Towards the goal of improving power efficiency of SoCs, we make two key technical contributions in this paper. First, we develop a multi-output switched-capacitor voltage regulator (SCVR) with a new flying capacitor crossing technique (FCCT) and cloud-capacitor method. Second, to optimize the design parameters of SCVR, we introduce a novel machine¬learning (ML)-inspired optimization framework to reduce the number of expensive design simulations. Simulation shows that power loss of the multi-output SCVR with FCCT is reduced by more than 40% compared to conventional multiple single-output SCVRs. Our ML-based design optimization framework is able to achieve more than 90% reduction in the number of simulations needed to uncover optimized circuit parameters of the proposed SCVR.

Many real-world edge applications including object detection, robotics, and smart health are enabled by deploying deep neural networks (DNNs) on energy-constrained mobile platforms. In this article, we propose a novel approach to trade off energy and accuracy of inference at runtime using a design space called Learning Energy Accuracy Tradeoff Networks (LEANets). The key idea behind LEANets is to design classifiers of increasing complexity using pretrained DNNs to perform input-specific adaptive inference. The accuracy and energy consumption of the adaptive inference scheme depends on a set of thresholds, one for each classifier. To determine the set of threshold vectors to achieve different energy and accuracy tradeoffs, we propose a novel multiobjective optimization approach. We can select the appropriate threshold vector at runtime based on the desired tradeoff. We perform experiments on multiple pretrained DNNs including ConvNet, VGG-16, and MobileNet using diverse image classification datasets. Our results show that we get up to a 50% gain in energy for negligible loss in accuracy, and optimized LEANets achieve significantly better energy and accuracy tradeoff when compared to a state-of-the-art method referred to as Slimmable neural networks.

In a structured prediction problem, we need to learn a predictor that can produce a structured output given a structured input (e.g., part-of-speech tagging). The key learning and inference challenge is due to the exponential size of the structured output space. This paper makes four contributions towards the goal of a computationally-efficient inference and training approach for structured prediction that allows to employ complex models and to optimize for non-decomposable loss functions. First, we define a simple class of randomized greedy search (RGS) based inference procedures that leverage classification algorithms for simple outputs. Second, we develop a RGS specific learning approach for amortized inference that can quickly produce high-quality outputs for a given set of structured inputs. Third, we plug our amortized RGS inference solver inside the inner loop of parameter-learning algorithms (e.g., structured SVM) to improve the speed of training. Fourth, we perform extensive experiments on diverse structured prediction tasks. Results show that our proposed approach is competitive or better than many state-of-the-art approaches in spite of its simplicity.

In a structured prediction problem, one needs to learn a predictor that, given a structured input, produces a structured object, such as a sequence, tree, or clustering output. Prototypical structured prediction tasks include part-of-speech tagging (predicting POS tag sequence for an input sentence) and semantic segmentation of images (predicting semantic labels for pixels of an input image). Unlike simple classification problems, here there is a need to assign values to multiple output variables accounting for the dependencies between them. Consequently, the prediction step itself (aka ``inference" or ``decoding") is computationally-expensive, and so is the learning process, that typically requires making predictions as part of it. The key learning and inference challenge is due to the exponential size of the structured output space and depend on its complexity. In this paper, we present a unifying perspective of the different frameworks that address structured prediction problems and compare them in terms of their strengths and weaknesses. We also discuss important research directions including integration of deep learning advances into structured prediction, and learning from weakly supervised signals and active querying to overcome the challenges of building structured predictors from small amount of labeled data.

We consider the problem of multi-objective (MO) blackbox optimization using expensive function evaluations, where the goal is to approximate the true Pareto-set of solutions by minimizing the number of function evaluations. For example, in hardware design optimization, we need to find the designs that trade-off performance, energy, and area overhead using expensive simulations. We propose a novel approach referred to as Max-value Entropy Search for Multi-objective Optimization (MESMO) to solve this problem. MESMO employs an output-space entropy based acquisition function to efficiently select the sequence of inputs for evaluation for quickly uncovering high-quality solutions. We also provide theoretical analysis to characterize the efficacy of MESMO. Our experiments on several synthetic and real-world benchmark problems show that MESMO consistently outperforms state-of-the-art algorithms.

The growing needs of emerging applications has posed significant challenges for the design of optimized manycore systems. Network-on-Chip (NoC) enables the integration of a large number of processing elements (PEs) in a single die. To design optimized manycore systems, we need to establish suitable trade-offs among multiple objectives including power, performance, and thermal. Therefore, we consider multi-objective design space exploration (MO-DSE) problems arising in the design of NoC-enabled manycore systems: placement of PEs and communication links to optimize two or more objectives (e.g., latency, energy, and throughput). Existing algorithms to solve MO-DSE problems suffer from scalability and accuracy challenges as size of the design space and the number of objectives grow. In this paper, we propose a novel framework referred as Multi-Objective Optimistic Search (MOOS) that performs adaptive design space exploration using a data-driven model to improve the speed and accuracy of multi-objective design optimization process. We apply MOOS to design both 3D heterogeneous and homogeneous manycore systems using Rodinia, PARSEC, and SPLASH2 benchmark suites. We demonstrate that MOOS improves the speed of finding solutions compared to state-of-the-art methods by up to 13X while uncovering designs that are up to 20% better in terms of NoC. The optimized 3D manycore systems improve the EDP up to 38% when compared to 3D mesh-based designs optimized for the placement of PEs.