When LLMs are deployed in sensitive, human-facing settings, it is crucial that they do not output unsafe, biased, or privacy-violating outputs. For this reason, models are both trained and instructed to refuse to answer unsafe prompts such as ``Tell me how to build a bomb." We find that, despite these safeguards, it is possible to break model defenses simply by appending a space or other single character token to the end of a model's input. In a study of a variety of open-source models, we demonstrate that this simple perturbation is able to cause the majority of models to generate harmful outputs with very high probability. We further find that both Claude and GPT-3.5 demonstrate the same behavior. We examine the causes of this behavior, finding that the contexts in which single spaces occur in tokenized training data encourage models answer in lists or other formatted responses, overriding training signals to refuse unsafe requests. Our findings underscore the fragile state of current model alignment and promote the importance of developing more robust alignment methods.

Do Xuan Long, Duy Dinh, Ngoc-Hai Nguyen, Kenji Kawaguchi, Nancy F. Chen, Shafiq Joty, Min-Yen Kan. Proceedings of the 63rd Annual Meeting of the Association for Computational Linguistics (Volume 1: Long Papers). 2025.

Reasoning and predicting human opinions with large language models (LLMs) is essential yet challenging. Current methods employ role-playing with personae but face two major issues: LLMs are sensitive to even a single irrelevant persona, skewing predictions by up to 30%; and LLMs fail to reason strategically over personae. We propose Chain-of-Opinion (COO), a simple four-step solution modeling which and how to reason with personae, inspired by the Value–Belief–Norm (VBN) theory. COO differentiates between explicit personae (demographics and ideology) and implicit personae (historical opinions), involves: (1) filtering irrelevant attributes from explicit personae; (2) ranking implicit personae into a preferential list for selecting top-k; (3) applying novel VBN reasoning to extract user environmental and personal value, belief, and norm variables for accurate and reliable predictions; and (4) iterating VBN reasoning with progressively larger lists of implicit personae to handle potential persona insufficiency. COO efficiently achieves new state-of-the-art opinion prediction via prompting with only 5 inference calls, improving prior techniques by up to 4%. Notably, fine-tuning LMs with COO’s data results in significantly better opinion-aligned models, by up to 23%.

Safety alignment for large language models (LLMs) has become a critical issue due to their rapid progress. However, our understanding of effective safety mechanisms in LLMs remains limited, leading to safety alignment training that mainly focuses on improving optimization, data-level enhancement, or adding extra structures to intentionally block harmful outputs. To address this gap, we develop a neuron detection method to identify safety neurons—those consistently crucial for handling and defending against harmful queries. Our findings reveal that these safety neurons constitute less than $1\%$ of all parameters, are language-specific and are predominantly located in self-attention layers. Moreover, safety is collectively managed by these neurons in the first several layers. Based on these observations, we introduce a $\underline{S}$afety $\underline{N}$euron $\underline{Tun}$ing method, named $\texttt{SN-Tune}$, that exclusively tune safety neurons without compromising models' general capabilities. $\texttt{SN-Tune}$ significantly enhances the safety of instruction-tuned models, notably reducing the harmful scores of Llama3-8B-Instruction from $65.5$ to $2.0$, Mistral-7B-Instruct-v0.2 from $70.8$ to $4.5$, and Vicuna-13B-1.5 from $93.5$ to $3.0$. Moreover, $\texttt{SN-Tune}$ can be applied to base models on efficiently establishing LLMs' safety mechanism. In addition, we propose $\underline{R}$obust $\underline{S}$afety $\underline{N}$euron $\underline{Tun}$ing method ($\texttt{RSN-Tune}$), which preserves the integrity of LLMs' safety mechanisms during downstream task fine-tuning by separating the safety neurons from models' foundation neurons.

Red-teaming, or identifying prompts that elicit harmful responses, is a critical step in ensuring the safe and responsible deployment of large language models (LLMs). Developing effective protection against many modes of attack prompts requires discovering diverse attacks. Automated red-teaming typically uses reinforcement learning to fine-tune an attacker language model to generate prompts that elicit undesirable responses from a target LLM, as measured, for example, by an auxiliary toxicity classifier. We show that even with explicit regularization to favor novelty and diversity, existing approaches suffer from mode collapse or fail to generate effective attacks. As a flexible and probabilistically principled alternative, we propose to use GFlowNet fine-tuning, followed by a secondary smoothing phase, to train the attacker model to generate *diverse* and *effective* attack prompts. We find that the attacks generated by our method are effective against a wide range of target LLMs, both with and without safety tuning, and transfer well between target LLMs. Finally, we demonstrate that models safety-tuned using a dataset of red-teaming prompts generated by our method are robust to attacks from other RL-based red-teaming approaches.

3D molecule generation is crucial for drug discovery and material design. While prior efforts focus on 3D diffusion models for their benefits in modeling continuous 3D conformers, they overlook the advantages of 1D SELFIES-based Language Models (LMs), which can generate 100\% valid molecules and leverage the billion-scale 1D molecule datasets. To combine these advantages for 3D molecule generation, we propose a foundation model -- NExT-Mol: 3D Diffusion Meets 1D Language Modeling for 3D Molecule Generation. NExT-Mol uses an extensively pretrained molecule LM for 1D molecule generation, and subsequently predicts the generated molecule's 3D conformers with a 3D diffusion model. We enhance NExT-Mol's performance by scaling up the LM's model size, refining the diffusion neural architecture, and applying 1D to 3D transfer learning. Notably, our 1D molecule LM significantly outperforms baselines in distributional similarity while ensuring validity, and our 3D diffusion model achieves leading performances in conformer prediction. Given these improvements in 1D and 3D modeling, NExT-Mol achieves a 26\% relative improvement in 3D FCD for de novo 3D generation on GEOM-DRUGS, and a 13\% average relative gain for conditional 3D generation on QM9-2014. Our codes and pretrained checkpoints are available at https://github.com/acharkq/NExT-Mol.

Large Language Models (LLMs) have been observed to process non-human-readable text sequences, such as jailbreak prompts, often viewed as a bug for aligned LLMs. In this work, we present a systematic investigation challenging this perception, demonstrating that unnatural languages - strings that appear incomprehensible to humans but maintain semantic meanings for LLMs - contain latent features usable by models. Notably, unnatural languages possess latent features that can be generalized across different models and tasks during inference. Furthermore, models fine-tuned on unnatural versions of instruction datasets perform on-par with those trained on natural language, achieving $49.71$ win rates in Length-controlled AlpacaEval 2.0 in average across various base models. In addition, through comprehensive analysis, we demonstrate that LLMs process unnatural languages by filtering noise and inferring contextual meaning from filtered words. Our code is publicly available at https://github.com/John-AI-Lab/Unnatural_Language.

Recent advances in generative models have demonstrated remarkable capabilities in producing high-quality images, but their reliance on large-scale unlabeled data has raised significant safety and copyright concerns. Efforts to address these issues by erasing unwanted concepts have shown promise. However, many existing erasure methods involve excessive modifications that compromise the overall utility of the model. In this work, we address these issues by formulating a novel minimalist concept erasure objective based *only* on the distributional distance of final generation outputs. Building on our formulation, we derive a tractable loss for differentiable optimization that leverages backpropagation through all generation steps in an end-to-end manner. We also conduct extensive analysis to show theoretical connections with other models and methods. To improve the robustness of the erasure, we incorporate neuron masking as an alternative to model fine-tuning. Empirical evaluations on state-of-the-art flow-matching models demonstrate that our method robustly erases concepts without degrading overall model performance, paving the way for safer and more responsible generative models.

Do Xuan Long, Ngoc-Hai Nguyen, Tiviatis Sim, Hieu Dao, Shafiq Joty, Kenji Kawaguchi, Nancy F. Chen, Min-Yen Kan. Proceedings of the 2025 Conference of the Nations of the Americas Chapter of the Association for Computational Linguistics: Human Language Technologies (Volume 1: Long Papers). 2025.

Haonan Wang, Minbin Huang, Runhui Huang, Lanqing Hong, Hang Xu, Tianyang Hu, Xiaodan Liang, Zhenguo Li, Hong Cheng, Kenji Kawaguchi. Proceedings of the 2025 Conference of the Nations of the Americas Chapter of the Association for Computational Linguistics: Human Language Technologies (Volume 1: Long Papers). 2025.

Yiran Zhao, Wenxuan Zhang, Huiming Wang, Kenji Kawaguchi, Lidong Bing. Proceedings of the 2025 Conference of the Nations of the Americas Chapter of the Association for Computational Linguistics: Human Language Technologies (Volume 1: Long Papers). 2025.

As large language models (LLMs) continue to advance, their capacity to function effectively across a diverse range of languages has shown marked improvement. Preliminary studies observe that the hidden activations of LLMs often resemble English, even when responding to non-English prompts. This has led to the widespread assumption that LLMs may ``think'' in English. However, more recent results showing strong multilingual performance, even surpassing English performance on specific tasks in other languages, challenge this view. In this work, we find that LLMs progressively develop a core language-agnostic parameter space—a remarkably small subset of parameters whose deactivation results in significant performance degradation across all languages. This compact yet critical set of parameters underlies the model’s ability to generalize beyond individual languages, supporting the emergence of abstract thought that is not tied to any specific linguistic system. Specifically, we identify language-related neurons—those are consistently activated during the processing of particular languages, and categorize them as either shared (active across multiple languages) or exclusive (specific to one). As LLMs undergo continued development over time, we observe a marked increase in both the proportion and functional importance of shared neurons, while exclusive neurons progressively diminish in influence. These shared neurons constitute the backbone of the core language-agnostic parameter space, supporting the emergence of abstract thought. Motivated by these insights, we propose neuron-specific training strategies tailored to LLMs' language-agnostic levels at different development stages. Experiments across diverse LLM families support our approach. Our codes are available at https://anonymous.4open.science/status/S-C393.

This paper addresses the challenge of achieving high-quality and fast image generation that aligns with complex human preferences. While recent advancements in diffusion models and distillation have enabled rapid generation, the effective integration of reward feedback for improved abilities like controllability and preference alignment remains a key open problem. Existing reward-guided post-training approaches targeting accelerated few-step generation often deem diffusion distillation losses indispensable. However, in this paper, we identify an interesting yet fundamental paradigm shift: as conditions become more specific, well-designed reward functions emerge as the primary driving force in training strong, few-step image generative models. Motivated by this insight, we introduce Reward-Instruct, a novel and surprisingly simple reward-centric approach for converting pre-trained base diffusion models into reward-enhanced few-step generators. Unlike existing methods, Reward-Instruct does not rely on expensive yet tricky diffusion distillation losses. Instead, it iteratively updates the few-step generator's parameters by directly sampling from a reward-tilted parameter distribution. Such a training approach entirely bypasses the need for expensive diffusion distillation losses, making it favorable to scale in high image resolutions. Despite its simplicity, Reward-Instruct yields surprisingly strong performance. Our extensive experiments on text-to-image generation have demonstrated that Reward-Instruct achieves state-of-the-art results in visual quality and quantitative metrics compared to distillation-reliant methods, while also exhibiting greater robustness to the choice of reward function.

3D molecule generation is crucial for drug discovery and material science, requiring models to process complex multi-modalities, including atom types, chemical bonds, and 3D coordinates. A key challenge is integrating these modalities of different shapes while maintaining SE(3) equivariance for 3D coordinates. To achieve this, existing approaches typically maintain separate latent spaces for invariant and equivariant modalities, reducing efficiency in both training and sampling. In this work, we propose **U**nified Variational **A**uto-**E**ncoder for **3D** Molecular Latent Diffusion Modeling (**UAE-3D**), a multi-modal VAE that compresses 3D molecules into latent sequences from a unified latent space, while maintaining near-zero reconstruction error. This unified latent space eliminates the complexities of handling multi-modality and equivariance when performing latent diffusion modeling. We demonstrate this by employing the Diffusion Transformer--a general-purpose diffusion model without any molecular inductive bias--for latent generation. Extensive experiments on GEOM-Drugs and QM9 datasets demonstrate that our method significantly establishes new benchmarks in both *de novo* and conditional 3D molecule generation, achieving leading efficiency and quality. On GEOM-Drugs, it reduces FCD by 72.6% over the previous best result, while achieving over 70% relative average improvements in geometric fidelity. Our code is released at [https://github.com/lyc0930/UAE-3D/](https://github.com/lyc0930/UAE-3D/).

We solve high-dimensional steady-state Fokker-Planck equations on the whole space by applying tensor neural networks. The tensor networks are a linear combination of tensor products of one-dimensional feedforward networks or a linear combination of several selected radial basis functions. The use of tensor feedforward networks allows us to efficiently exploit auto-differentiation (in physical variables) in major Python packages while using radial basis functions can fully avoid auto-differentiation, which is rather expensive in high dimensions. We then use the physics-informed neural networks and stochastic gradient descent methods to learn the tensor networks. One essential step is to determine a proper bounded domain or numerical support for the Fokker-Planck equation. To better train the tensor radial basis function networks, we impose some constraints on parameters, which lead to relatively high accuracy. We demonstrate numerically that the tensor neural networks in physics-informed machine learning are efficient for steady-state Fokker-Planck equations from two to ten dimensions.

Deep neural networks are susceptible to catastrophic forgetting when trained on sequential tasks. Various continual learning (CL) methods often rely on exemplar buffers or/and network expansion for balancing model stability and plasticity, which, however, compromises their practical value due to privacy and memory concerns. Instead, this paper considers a strict yet realistic setting, where the training data from previous tasks is unavailable and the model size remains relatively constant during sequential training. To achieve such desiderata, we propose a conceptually simple yet effective method that attributes forgetting to layer-wise parameter overwriting and the resulting decision boundary distortion. This is achieved by the synergy between two key components: HSIC-Bottleneck Orthogonalization (HBO) implements non-overwritten parameter updates mediated by Hilbert-Schmidt independence criterion in an orthogonal space and EquiAngular Embedding (EAE) enhances decision boundary adaptation between old and new tasks with predefined basis vectors. Extensive experiments demonstrate that our method achieves competitive accuracy performance, even with absolute superiority of zero exemplar buffer and 1.02x the base model.

Zhiyuan Liu, An Zhang, Hao Fei, Enzhi Zhang, Xiang Wang, Kenji Kawaguchi, Tat-Seng Chua. Proceedings of the 62nd Annual Meeting of the Association for Computational Linguistics (Volume 1: Long Papers). 2024.

Xuan Long Do, Yiran Zhao, Hannah Brown, Yuxi Xie, James Xu Zhao, Nancy F. Chen, Kenji Kawaguchi, Michael Shieh, Junxian He. Proceedings of the 62nd Annual Meeting of the Association for Computational Linguistics (Volume 1: Long Papers). 2024.

The booming use of text-to-image generative models has raised concerns about their high risk of producing copyright-infringing content. While probabilistic copyright protection methods provide a probabilistic guarantee against such infringement, in this paper, we introduce Virtually Assured Amplification Attack (VA3), a novel online attack framework that exposes the vulnerabilities of these protection mechanisms. The proposed framework significantly amplifies the probability of generating infringing content on the sustained interactions with generative models and a non-trivial lower-bound on the success probability of each engagement. Our theoretical and experimental results demonstrate the effectiveness of our approach under various scenarios. These findings highlight the potential risk of implementing probabilistic copyright protection in practical applications of text-to-image generative models. Code is available at https://github.com/South7X/VA3.

Esther Gan, Yiran Zhao, Liying Cheng, Mao Yancan, Anirudh Goyal, Kenji Kawaguchi, Min-Yen Kan, Michael Shieh. Proceedings of the 2024 Conference on Empirical Methods in Natural Language Processing. 2024.

We present Multi-expert Prompting 1 , a novel enhancement of ExpertPrompting (Xu et al., 2023), designed to improve the large language model (LLM) generation.Specifically, it guides an LLM to fulfill an input instruction by simulating multiple experts, aggregating their responses, and selecting the best among individual and aggregated responses.This process is performed in a single chain of thoughts through our seven carefully designed subtasks derived from the Nominal Group Technique (Ven and Delbecq, 1974), a well-established decision-making framework.Our evaluations demonstrate that Multi-expert Prompting significantly outperforms ExpertPrompting and comparable baselines in enhancing the truthfulness, factuality, informativeness, and usefulness of responses while reducing toxicity and hurtfulness.It further achieves state-ofthe-art truthfulness by outperforming the best baseline by 8.69% with ChatGPT.Multi-expert Prompting is efficient, explainable, and highly adaptable to diverse scenarios, eliminating the need for manual prompt construction. * Equal contribution.1 Our codes and data will be made publicly available here.

Diffusion-based generative methods have proven effective in modeling trajectories with offline datasets. However, they often face computational challenges and can falter in generalization, especially in capturing temporal abstractions for long-horizon tasks. To overcome this, we introduce the Hierarchical Diffuser, a simple, fast, yet effective planning method combining the advantages of hierarchical and diffusion-based planning. Our model adopts a “jumpy” planning strategy at the high level, which allows it to have a larger receptive field but at a lower computational cost—a crucial factor for diffusion-based planning methods, as we have empirically verified. Additionally, the jumpy sub-goals guide our low-level planner, facilitating a fine-tuning stage and further improving our approach’s effectiveness. We conducted empirical evaluations on standard offline reinforcement learning benchmarks, demonstrating our method’s superior performance and efficiency in terms of training and planning speed compared to the non-hierarchical Diffuser as well as other hierarchical planning methods. Moreover, we explore our model’s generalization capability, particularly on how our method improves generalization capabilities on compositional out-of-distribution tasks.

Dataset distillation aims to optimize a small set so that a model trained on the set achieves performance similar to that of a model trained on the full dataset. While many supervised methods have achieved remarkable success in distilling a large dataset into a small set of representative samples, however, they are not designed to produce a distilled dataset that can be effectively used to facilitate self-supervised pre-training. To this end, we propose a novel problem of distilling an unlabeled dataset into a set of small synthetic samples for efficient self-supervised learning (SSL). We first prove that a gradient of synthetic samples with respect to a SSL objective in naive bilevel optimization is \textit{biased} due to the randomness originating from data augmentations or masking for inner optimization. To address this issue, we propose to minimize the mean squared error (MSE) between a model's representations of the synthetic examples and their corresponding learnable target feature representations for the inner objective, which does not introduce any randomness. Our primary motivation is that the model obtained by the proposed inner optimization can mimic the \textit{self-supervised target model}. To achieve this, we also introduce the MSE between representations of the inner model and the self-supervised target model on the original full dataset for outer optimization. We empirically validate the effectiveness of our method on transfer learning. Our code is available at https://github.com/db-Lee/selfsup_dd

Language Models (LMs) have greatly influenced diverse domains. However, their inherent limitation in comprehending 3D molecular structures has considerably constrained their potential in the biomolecular domain. To bridge this gap, we focus on 3D molecule-text interpretation, and propose 3D-MoLM: 3D-Molecular Language Modeling. Specifically, 3D-MoLM enables an LM to interpret and analyze 3D molecules by equipping the LM with a 3D molecular encoder. This integration is achieved by a 3D molecule-text projector, bridging the 3D molecular encoder’s representation space and the LM’s input space. Moreover, to enhance 3DMoLM’s ability of cross-modal molecular understanding and instruction following, we meticulously curated a 3D molecule-centric instruction tuning dataset – 3D-MoIT. Through 3D molecule-text alignment and 3D molecule-centric instruction tuning, 3D-MoLM establishes an integration of 3D molecular encoder and LM. It significantly surpasses existing baselines on downstream tasks, including moleculetext retrieval, molecule captioning, and more challenging open-text molecular QA tasks, especially focusing on 3D-dependent properties. We will release our codes and datasets at https://github.com/lsh0520/3D-MoLM.

Graph Neural Networks (GNNs) have become the de facto standard for modeling graph-structured data in various applications. Among them, implicit GNNs have shown a superior ability to effectively capture long-range dependencies in underlying graphs. However, implicit GNNs tend to be computationally expensive and have high memory usage, due to 1) their use of full-batch training; and 2) they require a large number of iterations to solve a fixed-point equation. These compromise the scalability and efficiency of implicit GNNs especially on large graphs. In this paper, we aim to answer the question: how can we efficiently train implicit GNNs to provide effective predictions on large graphs? We propose a new scalable and effective implicit GNN (SEIGNN) with a mini-batch training method and a stochastic solver, which can be trained efficiently on large graphs. Specifically, SEIGNN can more effectively incorporate global and long-range information by introducing coarse-level nodes in the mini-batch training method. It also achieves reduced training time by obtaining unbiased approximate solutions with fewer iterations in the proposed solver. Comprehensive experiments on various large graphs demonstrate that SEIGNN outperforms baselines and achieves higher accuracy with less training time compared with existing implicit GNNs.

Generalizing to out-of-distribution (OOD) data or unseen domain, termed OOD generalization, still lacks appropriate theoretical guarantees. Canonical OOD bounds focus on different distance measurements between source and target domains but fail to consider the optimization property of the learned model. As empirically shown in recent work, sharpness of learned minimum influences OOD generalization. To bridge this gap between optimization and OOD generalization, we study the effect of sharpness on how a model tolerates data change in domain shift which is usually captured by "robustness" in generalization. In this paper, we give a rigorous connection between sharpness and robustness, which gives better OOD guarantees for robust algorithms. It also provides a theoretical backing for "flat minima leads to better OOD generalization". Overall, we propose a sharpness-based OOD generalization bound by taking robustness into consideration, resulting in a tighter bound than non-robust guarantees. Our findings are supported by the experiments on a ridge regression model, as well as the experiments on deep learning classification tasks.

Models prone to spurious correlations in training data often produce brittle predictions and introduce unintended biases. Addressing this challenge typically involves methods relying on prior knowledge and group annotation to remove spurious correlations, which may not be readily available in many applications. In this paper, we establish a novel connection between unsupervised object-centric learning and mitigation of spurious correlations. Instead of directly inferring subgroups with varying correlations with labels, our approach focuses on discovering concepts: discrete ideas that are shared across input samples. Leveraging existing object-centric representation learning, we introduce CoBalT: a concept balancing technique that effectively mitigates spurious correlations without requiring human labeling of subgroups. Evaluation across the benchmark datasets for sub-population shifts demonstrate superior or competitive performance compared state-of-the-art baselines, without the need for group annotation. Code is available at https://github.com/rarefin/CoBalT

Despite the recent advancements in offline RL, no unified algorithm could achieve superior performance across a broad range of tasks. Offline value function learning, in particular, struggles with sparse-reward, long-horizon tasks due to the difficulty of solving credit assignment and extrapolation errors that accumulates as the horizon of the task grows. On the other hand, models that can perform well in long-horizon tasks are designed specifically for goal-conditioned tasks, which commonly perform worse than value function learning methods on short-horizon, dense-reward scenarios. To bridge this gap, we propose a hierarchical planner designed for offline RL called PlanDQ. PlanDQ incorporates a diffusion-based planner at the high level, named D-Conductor, which guides the low-level policy through sub-goals. At the low level, we used a Q-learning based approach called the Q-Performer to accomplish these sub-goals. Our experimental results suggest that PlanDQ can achieve superior or competitive performance on D4RL continuous control benchmark tasks as well as AntMaze, Kitchen, and Calvin as long-horizon tasks.

In-Context Learning (ICL) has been a powerful emergent property of large language models that has attracted increasing attention in recent years. In contrast to regular gradient-based learning, ICL is highly interpretable and does not require parameter updates. In this paper, we show that, for linearized transformer networks, ICL can be made explicit and permanent through the inclusion of bias terms. We mathematically demonstrate the equivalence between a model with ICL demonstration prompts and the same model with the additional bias terms. Our algorithm (ICLCA) allows for exact conversion in an inexpensive manner. Existing methods are not exact and require expensive parameter updates. We demonstrate the efficacy of our approach through experiments that show the exact incorporation of ICL tokens into a linear transformer. We further suggest how our method can be adapted to achieve cheap approximate conversion of ICL tokens, even in regular transformer networks that are not linearized. Our experiments on GPT-2 show that, even though the conversion is only approximate, the model still gains valuable context from the included bias terms.

Fragment-based drug discovery is an effective strategy for discovering drug candidates in the vast chemical space, and has been widely employed in molecular generative models. However, many existing fragment extraction methods in such models do not take the target chemical properties into account or rely on heuristic rules. Additionally, the existing fragment-based generative models cannot update the fragment vocabulary with goal-aware fragments newly discovered during the generation. To this end, we propose a molecular generative framework for drug discovery, named *Goal-aware fragment Extraction, Assembly, and Modification* (GEAM). GEAM consists of three modules, each responsible for goal-aware fragment extraction, fragment assembly, and fragment modification. The fragment extraction module identifies important fragments contributing to the desired target properties with the information bottleneck principle, thereby constructing an effective goal-aware fragment vocabulary. Moreover, GEAM can explore beyond the initial vocabulary with the fragment modification module, and the exploration is further enhanced through the dynamic goal-aware vocabulary update. We experimentally demonstrate that GEAM effectively discovers drug candidates through the generative cycle of the three modules in various drug discovery tasks. Our code is available at https://github.com/SeulLee05/GEAM.

As a dominant force in text-to-image generation tasks, Diffusion Probabilistic Models (DPMs) face a critical challenge in controllability, struggling to adhere strictly to complex, multi-faceted instructions. In this work, we aim to address this alignment challenge for conditional generation tasks. First, we provide an alternative view of state-of-the-art DPMs as a way of inverting advanced Vision-Language Models (VLMs). With this formulation, we naturally propose a training-free approach that bypasses the conventional sampling process associated with DPMs. By directly optimizing images with the supervision of discriminative VLMs, the proposed method can potentially achieve a better text-image alignment. As proof of concept, we demonstrate the pipeline with the pre-trained BLIP-2 model and identify several key designs for improved image generation. To further enhance the image fidelity, a Score Distillation Sampling module of Stable Diffusion is incorporated. By carefully balancing the two components during optimization, our method can produce high-quality images with near state-of-the-art performance on T2I-Compbench. The code is available at https://github.com/Pepper-lll/VLMinv.

With the incorporation of the UNet architecture, diffusion probabilistic models have become a dominant force in image generation tasks. One key design in UNet is the skip connections between the encoder and decoder blocks. Although skip connections have been shown to improve training stability and model performance, we point out that such shortcuts can be a limiting factor for the complexity of the transformation. As the sampling steps decrease, the generation process and the role of the UNet get closer to the push-forward transformations from Gaussian distribution to the target, posing a challenge for the network's complexity. To address this challenge, we propose Skip-Tuning, a simple yet surprisingly effective training-free tuning method on the skip connections. For instance, our method can achieve 100% FID improvement for pretrained EDM on ImageNet 64 with only 19 NFEs (1.75), breaking the limit of ODE samplers regardless of sampling steps. Surprisingly, the improvement persists when we increase the number of sampling steps and can even surpass the best result from EDM-2 (1.58) with only 39 NFEs (1.57). Comprehensive exploratory experiments are conducted to shed light on the surprising effectiveness of our Skip-Tuning. We observe that while Skip-Tuning increases the score-matching losses in the pixel space, the losses in the feature space are reduced, particularly at intermediate noise levels, which coincide with the most effective range accounting for image quality improvement.

The commercialization of text-to-image diffusion models (DMs) brings forth potential copyright concerns. Despite numerous attempts to protect DMs from copyright issues, the vulnerabilities of these solutions are underexplored. In this study, we formalized the Copyright Infringement Attack on generative AI models and proposed a backdoor attack method, SilentBadDiffusion, to induce copyright infringement without requiring access to or control over training processes. Our method strategically embeds connections between pieces of copyrighted information and text references in poisoning data while carefully dispersing that information, making the poisoning data inconspicuous when integrated into a clean dataset. Our experiments show the stealth and efficacy of the poisoning data. When given specific text prompts, DMs trained with a poisoning ratio of 0.20% can produce copyrighted images. Additionally, the results reveal that the more sophisticated the DMs are, the easier the success of the attack becomes. These findings underline potential pitfalls in the prevailing copyright protection strategies and underscore the necessity for increased scrutiny to prevent the misuse of DMs.

Most works studying representation learning focus only on classification and neglect regression. Yet, the learning objectives and, therefore, the representation topologies of the two tasks are fundamentally different: classification targets class separation, leading to disconnected representations, whereas regression requires ordinality with respect to the target, leading to continuous representations. We thus wonder how the effectiveness of a regression representation is influenced by its topology, with evaluation based on the Information Bottleneck (IB) principle. The IB principle is an important framework that provides principles for learning effective representations. We establish two connections between it and the topology of regression representations. The first connection reveals that a lower intrinsic dimension of the feature space implies a reduced complexity of the representation $Z$. This complexity can be quantified as the conditional entropy of $Z$ on the target $Y$, and serves as an upper bound on the generalization error. The second connection suggests a feature space that is topologically similar to the target space will better align with the IB principle. Based on these two connections, we introduce PH-Reg, a regularizer specific to regression that matches the intrinsic dimension and topology of the feature space with the target space. Experiments on synthetic and real-world regression tasks demonstrate the benefits of PH-Reg. Code: https://github.com/needylove/PH-Reg.

Large language models (LLMs) have demonstrated impressive capabilities across diverse languages. This study explores how LLMs handle multilingualism. Based on observed language ratio shifts among layers and the relationships between network structures and certain capabilities, we hypothesize the LLM's multilingual workflow ($\texttt{MWork}$): LLMs initially understand the query, converting multilingual inputs into English for task-solving. In the intermediate layers, they employ English for thinking and incorporate multilingual knowledge with self-attention and feed-forward structures, respectively. In the final layers, LLMs generate responses aligned with the original language of the query. To verify $\texttt{MWork}$, we introduce Parallel Language-specific Neuron Detection ($\texttt{PLND}$) to identify activated neurons for inputs in different languages without any labeled data. Using $\texttt{PLND}$, we validate $\texttt{MWork}$ through extensive experiments involving the deactivation of language-specific neurons across various layers and structures. Moreover, $\texttt{MWork}$ allows fine-tuning of language-specific neurons with a small dataset, enhancing multilingual abilities in a specific language without compromising others. This approach results in an average improvement of $3.6\%$ for high-resource languages and $2.3\%$ for low-resource languages across all tasks with just $400$ documents.

Safety of Large Language Models (LLMs) has become a central issue given their rapid progress and wide applications. Greedy Coordinate Gradient (GCG) is shown to be effective in constructing prompts containing adversarial suffixes to break the presumingly safe LLMs, but the optimization of GCG is time-consuming and limits its practicality. To reduce the time cost of GCG and enable more comprehensive studies of LLM safety, in this work, we study a new algorithm called $\texttt{Probe sampling}$ to accelerate the GCG algorithm. At the core of the algorithm is a mechanism that dynamically determines how similar a smaller draft model's predictions are to the target model's predictions for prompt candidates. When the target model is similar to the draft model, we rely heavily on the draft model to filter out a large number of potential prompt candidates to reduce the computation time. Probe sampling achieves up to $5.6$ times speedup using Llama2-7b-chat and leads to equal or improved attack success rate (ASR) on the AdvBench. Furthermore, probe sampling is also able to accelerate other prompt optimization techniques and adversarial attack methods, leading to acceleration of $1.8\times$ for AutoPrompt, $2.4\times$ for APE and $2.4\times$ for AutoDAN.

Bi-level optimizaiton (BO) has become a fundamental mathematical framework for addressing hierarchical machine learning problems. As deep learning models continue to grow in size, the demand for scalable bi-level optimization has become increasingly critical. Traditional gradient-based bi-level optimizaiton algorithms, due to their inherent characteristics, are ill-suited to meet the demands of large-scale applications. In this paper, we introduce **F**orward **G**radient **U**nrolling with **F**orward **G**radient, abbreviated as **$($FG$)^2$U**, which achieves an unbiased stochastic approximation of the meta gradient for bi-level optimizaiton. $($FG$)^2$U circumvents the memory and approximation issues associated with classical bi-level optimizaiton approaches, and delivers significantly more accurate gradient estimates than existing large-scale bi-level optimizaiton approaches. Additionally, $($FG$)^2$U is inherently designed to support parallel computing, enabling it to effectively leverage large-scale distributed computing systems to achieve significant computational efficiency. In practice, $($FG$)^2$U and other methods can be strategically placed at different stages of the training process to achieve a more cost-effective two-phase paradigm. Further, $($FG$)^2$U is easy to implement within popular deep learning frameworks, and can be conveniently adapted to address more challenging zeroth-order bi-level optimizaiton scenarios. We provide a thorough convergence analysis and a comprehensive practical discussion for $($FG$)^2$U, complemented by extensive empirical evaluations, showcasing its superior performance in diverse large-scale bi-level optimizaiton tasks.

Optimizing neural networks with loss that contain high-dimensional and high-order differential operators is expensive to evaluate with back-propagation due to $\mathcal{O}(d^{k})$ scaling of the derivative tensor size and the $\mathcal{O}(2^{k-1}L)$ scaling in the computation graph, where $d$ is the dimension of the domain, $L$ is the number of ops in the forward computation graph, and $k$ is the derivative order. In previous works, the polynomial scaling in $d$ was addressed by amortizing the computation over the optimization process via randomization. Separately, the exponential scaling in $k$ for univariate functions ($d=1$) was addressed with high-order auto-differentiation (AD). In this work, we show how to efficiently perform arbitrary contraction of the derivative tensor of arbitrary order for multivariate functions, by properly constructing the input tangents to univariate high-order AD, which can be used to efficiently randomize any differential operator. When applied to Physics-Informed Neural Networks (PINNs), our method provides >1000$\times$ speed-up and >30$\times$ memory reduction over randomization with first-order AD, and we can now solve 1-million-dimensional PDEs in 8 minutes on a single NVIDIA A100 GPU. This work opens the possibility of using high-order differential operators in large-scale problems.

The curse-of-dimensionality taxes computational resources heavily with exponentially increasing computational cost as the dimension increases. This poses great challenges in solving high-dimensional partial differential equations (PDEs), as Richard E. Bellman first pointed out over 60 years ago. While there has been some recent success in solving numerical PDEs in high dimensions, such computations are prohibitively expensive, and true scaling of general nonlinear PDEs to high dimensions has never been achieved. We develop a new method of scaling up physics-informed neural networks (PINNs) to solve arbitrary high-dimensional PDEs. The new method, called Stochastic Dimension Gradient Descent (SDGD), decomposes a gradient of PDEs' and PINNs' residual into pieces corresponding to different dimensions and randomly samples a subset of these dimensional pieces in each iteration of training PINNs. We prove theoretically the convergence and other desired properties of the proposed method. We demonstrate in various diverse tests that the proposed method can solve many notoriously hard high-dimensional PDEs, including the Hamilton-Jacobi-Bellman (HJB) and the Schrödinger equations in tens of thousands of dimensions very fast on a single GPU using the PINNs mesh-free approach. Notably, we solve nonlinear PDEs with nontrivial, anisotropic, and inseparable solutions in less than one hour for 1000 dimensions and in 12 h for 100,000 dimensions on a single GPU using SDGD with PINNs. Since SDGD is a general training methodology of PINNs, it can be applied to any current and future variants of PINNs to scale them up for arbitrary high-dimensional PDEs.

Vector Quantization (VQ) is a method for discretizing latent representations and has become a major part of the deep learning toolkit. It has been theoretically and empirically shown that discretization of representations leads to improved generalization, including in reinforcement learning where discretization can be used to bottleneck multi-agent communication to promote agent specialization and robustness. The discretization tightness of most VQ-based methods is defined by the number of discrete codes in the representation vector and the codebook size, which are fixed as hyperparameters. In this work, we propose learning to dynamically select discretization tightness conditioned on inputs, based on the hypothesis that data naturally contains variations in complexity that call for different levels of representational coarseness which is observed in many heterogeneous data sets. We show that dynamically varying tightness in communication bottlenecks can improve model performance on visual reasoning and reinforcement learning tasks with heterogeneity in representations.

Models that can actively seek out the best quality training data hold the promise of more accurate, adaptable, and efficient machine learning. Active learning techniques often tend to prefer examples that are the most difficult to classify. While this works well on homogeneous datasets, we find that it can lead to catastrophic failures when performed on multiple distributions with different degrees of label noise or heteroskedasticity. These active learning algorithms strongly prefer to draw from the distribution with more noise, even if their examples have no informative structure (such as solid color images with random labels). To this end, we demonstrate the catastrophic failure of these active learning algorithms on heteroskedastic distributions and propose a fine-tuning-based approach to mitigate these failures. Further, we propose a new algorithm that incorporates a model difference scoring function for each data point to filter out the noisy examples and sample clean examples that maximize accuracy, outperforming the existing active learning techniques on the heteroskedastic datasets. We hope these observations and techniques are immediately helpful to practitioners and can help to challenge common assumptions in the design of active learning algorithms. Our code is available at https://github.com/savya08/Active-Learning-on-Heteroskedastic-Distributions.

Language Models (LMs) have demonstrated impressive molecule understanding ability on various 1D text-related tasks.However, they inherently lack 2D graph perception -a critical ability of human professionals in comprehending molecules' topological structures.To bridge this gap, we propose MolCA: Molecular Graph-Language Modeling with Cross-Modal Projector and Uni-Modal Adapter.MolCA enables an LM (i.e., Galactica) to understand both text-and graph-based molecular contents via the cross-modal projector.Specifically, the cross-modal projector is implemented as a Q-Former to connect a graph encoder's representation space and an LM's text space.Further, MolCA employs a uni-modal adapter (i.e., LoRA) for the LM's efficient adaptation to downstream tasks.Unlike previous studies that couple an LM with a graph encoder via cross-modal contrastive learning, MolCA retains the LM's ability of open-ended text generation and augments it with 2D graph information.To showcase its effectiveness, we extensively benchmark MolCA on tasks of molecule captioning, IUPAC name prediction, and molecule-text retrieval, on which MolCA significantly outperforms the baselines.Our codes and checkpoints can be found at https: //github.com/acharkq/MolCA.

Numerous deep learning algorithms have been inspired by and understood via the notion of information bottleneck, where unnecessary information is (often implicitly) minimized while task-relevant information is maximized. However, a rigorous argument for justifying why it is desirable to control information bottlenecks has been elusive. In this paper, we provide the first rigorous learning theory for justifying the benefit of information bottleneck in deep learning by mathematically relating information bottleneck to generalization errors. Our theory proves that controlling information bottleneck is one way to control generalization errors in deep learning, although it is not the only or necessary way. We investigate the merit of our new mathematical findings with experiments across a range of architectures and learning settings. In many cases, generalization errors are shown to correlate with the degree of information bottleneck: i.e., the amount of the unnecessary information at hidden layers. This paper provides a theoretical foundation for current and future methods through the lens of information bottleneck. Our new generalization bounds scale with the degree of information bottleneck, unlike the previous bounds that scale with the number of parameters, VC dimension, Rademacher complexity, stability or robustness. Our code is publicly available at: https://github.com/xu-ji/information-bottleneck

Bayesian inference offers principled tools to tackle many critical problems with modern neural networks such as poor calibration and generalization, and data inefficiency. However, scaling Bayesian inference to large architectures is challenging and requires restrictive approximations. Monte Carlo Dropout has been widely used as a relatively cheap way to approximate inference and estimate uncertainty with deep neural networks. Traditionally, the dropout mask is sampled independently from a fixed distribution. Recent research shows that the dropout mask can be seen as a latent variable, which can be inferred with variational inference. These methods face two important challenges: (a) the posterior distribution over masks can be highly multi-modal which can be difficult to approximate with standard variational inference and (b) it is not trivial to fully utilize sample-dependent information and correlation among dropout masks to improve posterior estimation. In this work, we propose GFlowOut to address these issues. GFlowOut leverages the recently proposed probabilistic framework of Generative Flow Networks (GFlowNets) to learn the posterior distribution over dropout masks. We empirically demonstrate that GFlowOut results in predictive distributions that generalize better to out-of-distribution data and provide uncertainty estimates which lead to better performance in downstream tasks.

Auxiliary learning is an effective method for enhancing the generalization capabilities of trained models, particularly when dealing with small datasets. However, this approach may present several difficulties: (i) optimizing multiple objectives can be more challenging, and (ii) how to balance the auxiliary tasks to best assist the main task is unclear. In this work, we propose a novel approach, named AuxiNash, for balancing tasks in auxiliary learning by formalizing the problem as generalized bargaining game with asymmetric task bargaining power. Furthermore, we describe an efficient procedure for learning the bargaining power of tasks based on their contribution to the performance of the main task and derive theoretical guarantees for its convergence. Finally, we evaluate AuxiNash on multiple multi-task benchmarks and find that it consistently outperforms competing methods.

Deep neural networks perform well on classification tasks where data streams are i.i.d. and labeled data is abundant. Challenges emerge with non-stationary training data streams such as continual learning. One powerful approach that has addressed this challenge involves pre-training of large encoders on volumes of readily available data, followed by task-specific tuning. Given a new task, however, updating the weights of these encoders is challenging as a large number of weights needs to be fine-tuned, and as a result, they forget information about the previous tasks. In the present work, we propose a model architecture to address this issue, building upon a discrete bottleneck containing pairs of separate and learnable key-value codes. Our paradigm will be to encode; process the representation via a discrete bottleneck; and decode. Here, the input is fed to the pre-trained encoder, the output of the encoder is used to select the nearest keys, and the corresponding values are fed to the decoder to solve the current task. The model can only fetch and re-use a sparse number of these key-value pairs during inference, enabling *localized and context-dependent model updates*. We theoretically investigate the ability of the discrete key-value bottleneck to minimize the effect of learning under distribution shifts and show that it reduces the complexity of the hypothesis class. We empirically verify the proposed method under challenging class-incremental learning scenarios and show that the proposed model --- without any task boundaries --- reduces catastrophic forgetting across a wide variety of pre-trained models, outperforming relevant baselines on this task.

Recent work on mini-batch consistency (MBC) for set functions has brought attention to the need for sequentially processing and aggregating chunks of a partitioned set while guaranteeing the same output for all partitions. However, existing constraints on MBC architectures lead to models with limited expressive power. Additionally, prior work has not addressed how to deal with large sets during training when the full set gradient is required. To address these issues, we propose a Universally MBC (UMBC) class of set functions which can be used in conjunction with arbitrary non-MBC components while still satisfying MBC, enabling a wider range of function classes to be used in MBC settings. Furthermore, we propose an efficient MBC training algorithm which gives an unbiased approximation of the full set gradient and has a constant memory overhead for any set size for both train- and test-time. We conduct extensive experiments including image completion, text classification, unsupervised clustering, and cancer detection on high-resolution images to verify the efficiency and efficacy of our scalable set encoding framework. Our code is available at github.com/jeffwillette/umbc

Given a stream of graph edges from a dynamic graph, how can we assign anomaly scores to edges and subgraphs in an online manner, for the purpose of detecting unusual behavior, using constant time and memory? For example, in intrusion detection, existing work seeks to detect either anomalous edges or anomalous subgraphs, but not both. In this paper, we first extend the count-min sketch data structure to a higher-order sketch. This higher-order sketch has the useful property of preserving the dense subgraph structure (dense subgraphs in the input turn into dense submatrices in the data structure). We then propose 4 online algorithms that utilize this enhanced data structure, which (a) detect both edge and graph anomalies; (b) process each edge and graph in constant memory and constant update time per newly arriving edge, and; (c) outperform state-of-the-art baselines on 4 real-world datasets. Our method is the first streaming approach that incorporates dense subgraph search to detect graph anomalies in constant memory and time.

Large Language Models (LLMs) have shown promising performance in knowledge-intensive reasoning tasks that require a compound understanding of knowledge. However, deployment of the LLMs in real-world applications can be challenging due to their high computational requirements and concerns on data privacy. Previous studies have focused on building task-specific small Language Models (LMs) by fine-tuning them with labeled data or distilling LLMs. However, these approaches are ill-suited for knowledge-intensive reasoning tasks due to the limited capacity of small LMs in memorizing the knowledge required. Motivated by our theoretical analysis on memorization, we propose Knowledge-Augmented Reasoning Distillation (KARD), a novel method that fine-tunes small LMs to generate rationales obtained from LLMs with augmented knowledge retrieved from an external knowledge base. Moreover, we further propose a neural reranker to obtain documents relevant to rationale generation. We empirically show that KARD significantly improves the performance of small T5 and GPT models on the challenging knowledge-intensive reasoning datasets, namely MedQA-USMLE, StrategyQA, and OpenbookQA. Notably, our method makes the 250M T5 models achieve superior performance against the fine-tuned 3B models, having 12 times larger parameters, on both MedQA-USMLE and StrategyQA benchmarks.

Masked graph modeling excels in the self-supervised representation learning of molecular graphs. Scrutinizing previous studies, we can reveal a common scheme consisting of three key components: (1) graph tokenizer, which breaks a molecular graph into smaller fragments (\ie subgraphs) and converts them into tokens; (2) graph masking, which corrupts the graph with masks; (3) graph autoencoder, which first applies an encoder on the masked graph to generate the representations, and then employs a decoder on the representations to recover the tokens of the original graph. However, the previous MGM studies focus extensively on graph masking and encoder, while there is limited understanding of tokenizer and decoder. To bridge the gap, we first summarize popular molecule tokenizers at the granularity of node, edge, motif, and Graph Neural Networks (GNNs), and then examine their roles as the MGM's reconstruction targets. Further, we explore the potential of adopting an expressive decoder in MGM. Our results show that a subgraph-level tokenizer and a sufficiently expressive decoder with remask decoding have a \yuan{large impact on the encoder's representation learning}. Finally, we propose a novel MGM method SimSGT, featuring a Simple GNN-based Tokenizer (SGT) and an effective decoding strategy. We empirically validate that our method outperforms the existing molecule self-supervised learning methods. Our codes and checkpoints are available at https://github.com/syr-cn/SimSGT.

Standard approaches for uncertainty quantification in deep learning and physics-informed learning have persistent limitations. Indicatively, strong assumptions regarding the data likelihood are required, the performance highly depends on the selection of priors, and the posterior can be sampled only approximately, which leads to poor approximations because of the associated computational cost. This paper introduces and studies confidence interval (CI) estimation for deterministic partial differential equations as a novel problem. That is, to propagate confidence, in the form of CIs, from data locations to the entire domain with probabilistic guarantees. We propose a method, termed Physics-Informed Confidence Propagation (PICProp), based on bi-level optimization to compute a valid CI without making heavy assumptions. We provide a theorem regarding the validity of our method, and computational experiments, where the focus is on physics-informed learning. Code is available at https://github.com/ShenQianli/PICProp.

Variance-Invariance-Covariance Regularization (VICReg) is a self-supervised learning (SSL) method that has shown promising results on a variety of tasks. However, the fundamental mechanisms underlying VICReg remain unexplored. In this paper, we present an information-theoretic perspective on the VICReg objective. We begin by deriving information-theoretic quantities for deterministic networks as an alternative to unrealistic stochastic network assumptions. We then relate the optimization of the VICReg objective to mutual information optimization, highlighting underlying assumptions and facilitating a constructive comparison with other SSL algorithms and derive a generalization bound for VICReg, revealing its inherent advantages for downstream tasks. Building on these results, we introduce a family of SSL methods derived from information-theoretic principles that outperform existing SSL techniques.

Breaking down a problem into intermediate steps has demonstrated impressive performance in Large Language Model (LLM) reasoning. However, the growth of the reasoning chain introduces uncertainty and error accumulation, making it challenging to elicit accurate final results. To tackle this challenge of uncertainty in multi-step reasoning, we introduce a stepwise self-evaluation mechanism to guide and calibrate the reasoning process of LLMs. We propose a decoding algorithm integrating the self-evaluation guidance via stochastic beam search. The self-evaluation guidance serves as a better-calibrated automatic criterion, facilitating an efficient search in the reasoning space and resulting in superior prediction quality. Stochastic beam search balances exploitation and exploration of the search space with temperature-controlled randomness. Our approach surpasses the corresponding Codex-backboned baselines in few-shot accuracy by $6.34$%, $9.56$%, and $5.46$% on the GSM8K, AQuA, and StrategyQA benchmarks, respectively. Experiment results with Llama-2 on arithmetic reasoning demonstrate the efficiency of our method in outperforming the baseline methods with comparable computational budgets. Further analysis in multi-step reasoning finds our self-evaluation guidance pinpoints logic failures and leads to higher consistency and robustness. Our code is publicly available at [https://guideddecoding.github.io/](https://guideddecoding.github.io/).

Mixup is a popular data augmentation technique for training deep neural networks where additional samples are generated by linearly interpolating pairs of inputs and their labels. This technique is known to improve the generalization performance in many learning paradigms and applications. In this work, we first analyze Mixup and show that it implicitly regularizes infinitely many directional derivatives of all orders. Based on this new insight, we propose an improved version of Mixup, theoretically justified to deliver better generalization performance than the vanilla Mixup. To demonstrate the effectiveness of the proposed method, we conduct experiments across various domains such as images, tabular data, speech, and graphs. Our results show that the proposed method improves Mixup across multiple datasets using a variety of architectures, for instance, exhibiting an improvement over Mixup by 0.8% in ImageNet top-1 accuracy.

Physics-Informed Neural Networks (PINNs) and extended PINNs (XPINNs) have emerged as a promising approach in computational science and engineering for solving partial differential equations (PDEs) by combining the power of artificial intelligence (AI) with the underlying physics to accurately model and predict the solutions to complex problems in science and engineering. In this work, we propose the augmented physics-informed neural network (APINN), which adopts soft and trainable domain decomposition and flexible parameter sharing to further improve the extended PINN (XPINN) as well as the vanilla PINN methods. Concretely, a trainable gate network is employed to mimic the hard decomposition of XPINN, which can be flexibly fine-tuned for discovering a potentially better partition. The gate network satisfying the partition-of-unity property, weighted averages several sub-networks as the final output. APINN does not require complex interface conditions, whose sub-nets can utilize all training samples rather than just part of the training data in their subdomains. Lastly, each sub-net shares part of the common parameters to capture the similar components in each decomposed function. Furthermore, following the PINN generalization theory (Hu et al., 2022), APINN is shown to improve generalization by proper gate network initialization and general domain & function decomposition. Extensive experiments on different partial differential equations (PDEs) demonstrate how APINN improves PINN and XPINN. Specifically, we present examples where XPINN performs similarly to or worse than PINN, so that APINN can significantly improve both. We also show cases where XPINN is already better than PINN, so APINN can still slightly improve XPINN. Furthermore, we visualize the optimized gating networks and their optimization trajectories, and connect them with their performance, which helps discover the possibly optimal decomposition. Interestingly, if initialized by different decomposition, the performances of corresponding APINNs can differ drastically. This, in turn, shows the potential to design an optimal domain decomposition for the PDE under consideration.

Recent developments in multimodal training methodologies, including CLIP and ALIGN, obviate the necessity for individual data labeling. These approaches utilize pairs of data and corresponding textual information found online as a form of weak supervision signal. However, models employing this kind of weak supervision are not as competitive as their supervised and semi-supervised counterparts when sufficient labeled data is accessible. This performance gap constrains the applicability of weekly supervised models. In this paper, we narrow the gap by proposing a combined scaling method, named BASIC, that achieves 85.7% top-1 accuracy on the ImageNet ILSVRC-2012 validation set without learning from any labeled ImageNet example. This accuracy surpasses best-published similar models, CLIP and ALIGN, by 9.3%. Our BASIC model also shows significant improvements in robustness benchmarks. For instance, on 5 test sets with natural distribution shifts such as ImageNet-{A,R,V2,Sketch} and ObjectNet, our model achieves 84.3% top-1 average accuracy, only a small drop from its original ImageNet accuracy. To achieve these results, we first develop a theoretical framework which shows that larger contrastive batch sizes lead to smaller generalization gaps for image-text models such as CLIP and ALIGN. Based on this theoretical result, we scale up the contrastive learning framework of CLIP and ALIGN in three dimensions (data size, model size, and batch size) by proposing a new method using gradient checkpointing and model parallelism. As a result, our dataset has 6.6B noisy image-text pairs, which is 4x larger than ALIGN, and 16x larger than CLIP. Our largest model has 3B weights, which is 3.75x larger in parameters and 8x larger in FLOPs than ALIGN and CLIP. Finally, our batch size is 65536 which is 2x more than CLIP and 4x more than ALIGN.

This paper proves that robustness implies generalization via data-dependent generalization bounds. As a result, robustness and generalization are shown to be connected closely in a data-dependent manner. Our bounds improve previous bounds in two directions, to solve an open problem that has seen little development since 2010. The first is to reduce the dependence on the covering number. The second is to remove the dependence on the hypothesis space. We present several examples, including ones for lasso and deep learning, in which our bounds are provably preferable. The experiments on real-world data and theoretical models demonstrate near-exponential improvements in various situations. To achieve these improvements, we do not require additional assumptions on the unknown distribution; instead, we only incorporate an observable and computable property of the training samples. A key technical innovation is an improved concentration bound for multinomial random variables that is of independent interest beyond robustness and generalization.

In Multi-task learning (MTL), a joint model is trained to simultaneously make predictions for several tasks. Joint training reduces computation costs and improves data efficiency; however, since the gradients of these different tasks may conflict, training a joint model for MTL often yields lower performance than its corresponding single-task counterparts. A common method for alleviating this issue is to combine per-task gradients into a joint update direction using a particular heuristic. In this paper, we propose viewing the gradients combination step as a bargaining game, where tasks negotiate to reach an agreement on a joint direction of parameter update. Under certain assumptions, the bargaining problem has a unique solution, known as the Nash Bargaining Solution, which we propose to use as a principled approach to multi-task learning. We describe a new MTL optimization procedure, Nash-MTL, and derive theoretical guarantees for its convergence. Empirically, we show that Nash-MTL achieves state-of-the-art results on multiple MTL benchmarks in various domains.

In many machine learning applications, it is important for the model to provide confidence scores that accurately capture its prediction uncertainty. Although modern learning methods have achieved great success in predictive accuracy, generating calibrated confidence scores remains a major challenge. Mixup, a popular yet simple data augmentation technique based on taking convex combinations of pairs of training examples, has been empirically found to significantly improve confidence calibration across diverse applications. However, when and how Mixup helps calibration is still a mystery. In this paper, we theoretically prove that Mixup improves calibration in high-dimensional settings by investigating natural statistical models. Interestingly, the calibration benefit of Mixup increases as the model capacity increases. We support our theories with experiments on common architectures and datasets. In addition, we study how Mixup improves calibration in semi-supervised learning. While incorporating unlabeled data can sometimes make the model less calibrated, adding Mixup training mitigates this issue and provably improves calibration. Our analysis provides new insights and a framework to understand Mixup and calibration.

Goal-conditioned reinforcement learning (RL) is a promising direction for training agents that are capable of solving multiple tasks and reach a diverse set of objectives. How to \textit{specify} and \textit{ground} these goals in such a way that we can both reliably reach goals during training as well as generalize to new goals during evaluation remains an open area of research. Defining goals in the space of noisy, high-dimensional sensory inputs is one possibility, yet this poses a challenge for training goal-conditioned agents, or even for generalization to novel goals. We propose to address this by learning compositional representations of goals and processing the resulting representation via a discretization bottleneck, for coarser specification of goals, through an approach we call DGRL. We show that discretizing outputs from goal encoders through a bottleneck can work well in goal-conditioned RL setups, by experimentally evaluating this method on tasks ranging from maze environments to complex robotic navigation and manipulation tasks. Additionally, we show a theoretical result which bounds the expected return for goals not observed during training, while still allowing for specifying goals with expressive combinatorial structure.

Meta-learning approaches enable machine learning systems to adapt to new tasks given few examples by leveraging knowledge from related tasks. However, a large number of meta-training tasks are still required for generalization to unseen tasks during meta-testing, which introduces a critical bottleneck for real-world problems that come with only few tasks, due to various reasons including the difficulty and cost of constructing tasks. Recently, several task augmentation methods have been proposed to tackle this issue using domain-specific knowledge to design augmentation techniques to densify the meta-training task distribution. However, such reliance on domain-specific knowledge renders these methods inapplicable to other domains. While Manifold Mixup based task augmentation methods are domain-agnostic, we empirically find them ineffective on non-image domains. To tackle these limitations, we propose a novel domain-agnostic task augmentation method, Meta-Interpolation, which utilizes expressive neural set functions to densify the meta-training task distribution using bilevel optimization. We empirically validate the efficacy of Meta-Interpolation on eight datasets spanning across various domains such as image classification, molecule property prediction, text classification and speech recognition. Experimentally, we show that Meta-Interpolation consistently outperforms all the relevant baselines. Theoretically, we prove that task interpolation with the set function regularizes the meta-learner to improve generalization. We provide our source code in the supplementary material.

Recently, implicit graph neural networks (GNNs) have been proposed to capture long-range dependencies in underlying graphs. In this paper, we introduce and justify two weaknesses of implicit GNNs: the constrained expressiveness due to their limited effective range for capturing long-range dependencies, and their lack of ability to capture multiscale information on graphs at multiple resolutions. To show the limited effective range of previous implicit GNNs, we first provide a theoretical analysis and point out the intrinsic relationship between the effective range and the convergence of iterative equations used in these models. To mitigate the mentioned weaknesses, we propose a multiscale graph neural network with implicit layers (MGNNI) which is able to model multiscale structures on graphs and has an expanded effective range for capturing long-range dependencies. We conduct comprehensive experiments for both node classification and graph classification to show that MGNNI outperforms representative baselines and has a better ability for multiscale modeling and capturing of long-range dependencies.

Given a stream of entries over time in a multi-dimensional data setting where concept drift is present, how can we detect anomalous activities? Most of the existing unsupervised anomaly detection approaches seek to detect anomalous events in an offline fashion and require a large amount of data for training. This is not practical in real-life scenarios where we receive the data in a streaming manner and do not know the size of the stream beforehand. Thus, we need a data-efficient method that can detect and adapt to changing data trends, or concept drift, in an online manner. In this work, we propose MemStream, a streaming anomaly detection framework, allowing us to detect unusual events as they occur while being resilient to concept drift. We leverage the power of a denoising autoencoder to learn representations and a memory module to learn the dynamically changing trend in data without the need for labels. We prove the optimum memory size required for effective drift handling. Furthermore, MemStream makes use of two architecture design choices to be robust to memory poisoning. Experimental results show the effectiveness of our approach compared to state-of-the-art streaming baselines using 2 synthetic datasets and 11 real-world datasets.

Representations of the world environment play a crucial role in artificial intelligence. It is often inefficient to conduct reasoning and inference directly in the space of raw sensory representations, such as pixel values of images. Representation learning allows us to automatically discover suitable representations from raw sensory data. For example, given raw sensory data, a deep neural network learns nonlinear representations at its hidden layers, which are subsequently used for classification (or regression) at its output layer. This happens implicitly during training through minimizing a supervised or unsupervised loss. In this letter, we study the dynamics of such implicit nonlinear representation learning. We identify a pair of a new assumption and a novel condition, called the on-model structure assumption and the data architecture alignment condition. Under the on-model structure assumption, the data architecture alignment condition is shown to be sufficient for the global convergence and necessary for global optimality. Moreover, our theory explains how and when increasing network size does and does not improve the training behaviors in the practical regime. Our results provide practical guidance for designing a model structure; for example, the on-model structure assumption can be used as a justification for using a particular model structure instead of others. As an application, we then derive a new training framework, which satisfies the data architecture alignment condition without assuming it by automatically modifying any given training algorithm dependent on data and architecture. Given a standard training algorithm, the framework running its modified version is empirically shown to maintain competitive (practical) test performances while providing global convergence guarantees for deep residual neural networks with convolutions, skip connections, and batch normalization with standard benchmark data sets, including MNIST, CIFAR-10, CIFAR-100, Semeion, KMNIST, and SVHN.

Adversarial robustness has become a central goal in deep learning, both in the theory and the practice. However, successful methods to improve the adversarial robustness (such as adversarial training) greatly hurt generalization performance on the unperturbed data. This could have a major impact on how the adversarial robustness affects real world systems (i.e. many may opt to forego robustness if it can improve accuracy on the unperturbed data). We propose Interpolated Adversarial Training, which employs recently proposed interpolation based training methods in the framework of adversarial training. On CIFAR-10, adversarial training increases the standard test error ( when there is no adversary) from 4.43% to 12.32%, whereas with our Interpolated adversarial training we retain the adversarial robustness while achieving a standard test error of only 6.45%. With our technique, the relative increase in the standard error for the robust model is reduced from 178.1% to just 45.5%. Moreover, we provide mathematical analysis of Interpolated Adversarial Training to confirm its efficiencies and demonstrate its advantages in terms of robustness and generalization.

We introduce Interpolation Consistency Training (ICT), a simple and computation efficient algorithm for training Deep Neural Networks in the semi-supervised learning paradigm. ICT encourages the prediction at an interpolation of unlabeled points to be consistent with the interpolation of the predictions at those points. In classification problems, ICT moves the decision boundary to low-density regions of the data distribution. Our experiments show that ICT achieves state-of-the-art performance when applied to standard neural network architectures on the CIFAR-10 and SVHN benchmark datasets. Our theoretical analysis shows that ICT corresponds to a certain type of data-adaptive regularization with unlabeled points which reduces overfitting to labeled points under high confidence values.

Existing global convergence guarantees of (stochastic) gradient descent do not apply to practical deep networks in the practical regime of deep learning beyond the neural tangent kernel (NTK) regime. This paper proposes an algorithm, which is ensured to have global convergence guarantees in the practical regime beyond the NTK regime, under a verifiable condition called the expressivity condition. The expressivity condition is defined to be both data-dependent and architecture-dependent, which is the key property that makes our results applicable for practical settings beyond the NTK regime. On the one hand, the expressivity condition is theoretically proven to hold data-independently for fully-connected deep neural networks with narrow hidden layers and a single wide layer. On the other hand, the expressivity condition is numerically shown to hold data-dependently for deep (convolutional) ResNet with batch normalization with various standard image datasets. We also show that the the proposed algorithm has generalization performances comparable with those of the heuristic algorithm, with the same hyper-parameters and total number of iterations. Therefore, the proposed algorithm can be viewed as a step towards providing theoretical guarantees for deep learning in the practical regime.

We present GraphMix, a regularization method for Graph Neural Network based semi-supervised object classification, whereby we propose to train a fully-connected network jointly with the graph neural network via parameter sharing and interpolation-based regularization. Further, we provide a theoretical analysis of how GraphMix improves the generalization bounds of the underlying graph neural network, without making any assumptions about the "aggregation" layer or the depth of the graph neural networks. We experimentally validate this analysis by applying GraphMix to various architectures such as Graph Convolutional Networks, Graph Attention Networks and Graph-U-Net. Despite its simplicity, we demonstrate that GraphMix can consistently improve or closely match state-of-the-art performance using even simpler architectures such as Graph Convolutional Networks, across three established graph benchmarks: Cora, Citeseer and Pubmed citation network datasets, as well as three newly proposed datasets: Cora-Full, Co-author-CS and Co-author-Physics.

In the big data era, neural networks are the workhorse behind many applications. As an increasing size of training data are available, training complex architectures such as neural networks, is possible. Adding gradient noise has been widely used in training models with gradient descent, for example, in non-convex optimization and robust training. Previous works have experimentally shown that adding suitable step-wise shrinking noise will promote the test performance of highly over-parameterized neural networks. However, it is not well understood as to why adding suitable step-wise shrinking noise can help the test performance. In this paper, we study the role of gradient noise towards understanding such phenomenon. Motivated by the observation that there is an inherent tension between training accuracy and generalization ability due to the size and shrinkage rate of the added noise, we study the training dynamics and generalization gaps of noisy gradient descent of shallow and wide neural networks. By introducing a time dependent kernel and theoretically characterizing such inherent tension, our analysis sheds light on why gradient Langevin dynamics cannot reach good test accuracy, when compared with training without noise, while suitably shrinking gradient noise can yield good and even better test accuracy.

Despite recent successes, most contrastive self-supervised learning methods are domain-specific, relying heavily on data augmentation techniques that require knowledge about a particular domain, such as image cropping and rotation. To overcome such limitation, we propose a domain-agnostic approach to contrastive learning, named DACL, that is applicable to problems where domain-specific data augmentations are not readily available. Key to our approach is the use of Mixup noise to create similar and dissimilar examples by mixing data samples differently either at the input or hidden-state levels. We theoretically analyze our method and show advantages over the Gaussian-noise based contrastive learning approach. To demonstrate the effectiveness of DACL, we conduct experiments across various domains such as tabular data, images, and graphs. Our results show that DACL not only outperforms other domain-agnostic noising methods, such as Gaussian-noise, but also combines well with domain-specific methods, such as SimCLR, to improve self-supervised visual representation learning.

Graph Neural Networks (GNNs) have been studied through the lens of expressive power and generalization. However, their optimization properties are less well understood. We take the first step towards analyzing GNN training by studying the gradient dynamics of GNNs. First, we analyze linearized GNNs and prove that despite the non-convexity of training, convergence to a global minimum at a linear rate is guaranteed under mild assumptions that we validate on real-world graphs. Second, we study what may affect the GNNs’ training speed. Our results show that the training of GNNs is implicitly accelerated by skip connections, more depth, and/or a good label distribution. Empirical results confirm that our theoretical results for linearized GNNs align with the training behavior of nonlinear GNNs. Our results provide the first theoretical support for the success of GNNs with skip connections in terms of optimization, and suggest that deep GNNs with skip connections would be promising in practice.

From CNNs to attention mechanisms, encoding inductive biases into neural networks has been a fruitful source of improvement in machine learning. Adding auxiliary losses to the main objective function is a general way of encoding biases that can help networks learn better representations. However, since auxiliary losses are minimized only on training data, they suffer from the same generalization gap as regular task losses. Moreover, by adding a term to the loss function, the model optimizes a different objective than the one we care about. In this work we address both problems: first, we take inspiration from transductive learning and note that after receiving an input but before making a prediction, we can fine-tune our networks on any unsupervised loss. We call this process tailoring, because we customize the model to each input to ensure our prediction satisfies the inductive bias. Second, we formulate meta-tailoring, a nested optimization similar to that in meta-learning, and train our models to perform well on the task objective after adapting them using an unsupervised loss. The advantages of tailoring and meta-tailoring are discussed theoretically and demonstrated empirically on a diverse set of examples.

Progress in machine learning (ML) stems from a combination of data availability, computational resources, and an appropriate encoding of inductive biases. Useful biases often exploit symmetries in the prediction problem, such as convolutional networks relying on translation equivariance. Automatically discovering these useful symmetries holds the potential to greatly improve the performance of ML systems, but still remains a challenge. In this work, we focus on sequential prediction problems and take inspiration from Noether's theorem to reduce the problem of finding inductive biases to meta-learning useful conserved quantities. We propose Noether Networks: a new type of architecture where a meta-learned conservation loss is optimized inside the prediction function. We show, theoretically and experimentally, that Noether Networks improve prediction quality, providing a general framework for discovering inductive biases in sequential problems.

Transfer learning aims to leverage models pre-trained on source data to efficiently adapt to target setting, where only limited data are available for model fine-tuning. Recent works empirically demonstrate that adversarial training in the source data can improve the ability of models to transfer to new domains. However, why this happens is not known. In this paper, we provide a theoretical model to rigorously analyze how adversarial training helps transfer learning. We show that adversarial training in the source data generates provably better representations, so fine-tuning on top of this representation leads to a more accurate predictor of the target data. We further demonstrate both theoretically and empirically that semi-supervised learning in the source data can also improve transfer learning by similarly improving the representation. Moreover, performing adversarial training on top of semi-supervised learning can further improve transferability, suggesting that the two approaches have complementary benefits on representations. We support our theories with experiments on popular data sets and deep learning architectures.

Estimating the per-state expected cumulative rewards is a critical aspect of reinforcement learning approaches, however the experience is obtained, but standard deep neural-network function-approximation methods are often inefficient in this setting. An alternative approach, exemplified by value iteration networks, is to learn transition and reward models of a latent Markov decision process whose value predictions fit the data. This approach has been shown empirically to converge faster to a more robust solution in many cases, but there has been little theoretical study of this phenomenon. In this paper, we explore such implicit representations of value functions via theory and focused experimentation. We prove that, for a linear parametrization, gradient descent converges to global optima despite non-linearity and non-convexity introduced by the implicit representation. Furthermore, we derive convergence rates for both cases which allow us to identify conditions under which stochastic gradient descent (SGD) with this implicit representation converges substantially faster than its explicit counterpart. Finally, we provide empirical results in some simple domains that illustrate the theoretical findings.

Graph neural networks (GNNs) are widely used for modelling graph-structured data in numerous applications. However, with their inherently finite aggregation layers, existing GNN models may not be able to effectively capture long-range dependencies in the underlying graphs. Motivated by this limitation, we propose a GNN model with infinite depth, which we call Efficient Infinite-Depth Graph Neural Networks (EIGNN), to efficiently capture very long-range dependencies. We theoretically derive a closed-form solution of EIGNN which makes training an infinite-depth GNN model tractable. We then further show that we can achieve more efficient computation for training EIGNN by using eigendecomposition. The empirical results of comprehensive experiments on synthetic and real-world datasets show that EIGNN has a better ability to capture long-range dependencies than recent baselines, and consistently achieves state-of-the-art performance. Furthermore, we show that our model is also more robust against both noise and adversarial perturbations on node features.

Deep learning has advanced from fully connected architectures to structured models organized into components, e.g., the transformer composed of positional elements, modular architectures divided into slots, and graph neural nets made up of nodes. The nature of structured models is that communication among the components has a bottleneck, typically achieved by restricted connectivity and attention. In this work, we further tighten the bottleneck via discreteness of the representations transmitted between components. We hypothesize that this constraint serves as a useful form of inductive bias. Our hypothesis is motivated by past empirical work showing the benefits of discretization in non-structured architectures as well as our own theoretical results showing that discretization increases noise robustness and reduces the underlying dimensionality of the model. Building on an existing technique for discretization from the VQ-VAE, we consider multi-headed discretization with shared codebooks as the output of each architectural component. One motivating intuition is human language in which communication occurs through multiple discrete symbols. This form of communication is hypothesized to facilitate transmission of information between functional components of the brain by providing a common interlingua, just as it does for human-to-human communication. Our experiments show that discrete-valued neural communication (DVNC) substantially improves systematic generalization in a variety of architectures—transformers, modular architectures, and graph neural networks. We also show that the DVNC is robust to the choice of hyperparameters, making the method useful in practice.

In this paper, we theoretically prove that adding one special neuron per output unit eliminates all suboptimal local minima of any deep neural network, for multi-class classification, binary classification, and regression with an arbitrary loss function, under practical assumptions. At every local minimum of any deep neural network with these added neurons, the set of parameters of the original neural network (without added neurons) is guaranteed to be a global minimum of the original neural network. The effects of the added neurons are proven to automatically vanish at every local minimum. Moreover, we provide a novel theoretical characterization of a failure mode of eliminating suboptimal local minima via an additional theorem and several examples. This paper also introduces a novel proof technique based on the perturbable gradient basis (PGB) necessary condition of local minima, which provides new insight into the elimination of local minima and is applicable to analyze various models and transformations of objective functions beyond the elimination of local minima.

We propose a new stochastic optimization framework for empirical risk minimization problems such as those that arise in machine learning. The traditional approaches, such as (mini-batch) stochastic gradient descent (SGD), utilize an unbiased gradient estimator of the empirical average loss. In contrast, we develop a computationally efficient method to construct a gradient estimator that is purposely biased toward those observations with higher current losses. On the theory side, we show that the proposed method minimizes a new ordered modification of the empirical average loss, and is guaranteed to converge at a sublinear rate to a global optimum for convex loss and to a critical point for weakly convex (non-convex) loss. Furthermore, we prove a new generalization bound for the proposed algorithm. On the empirical side, the numerical experiments show that our proposed method consistently improves the test errors compared with the standard mini-batch SGD in various models including SVM, logistic regression, and deep learning problems.

In this paper, we analyze the effects of depth and width on the quality of local minima, without strong overparameterization and simplification assumptions in the literature. Without any simplification assumption, for deep nonlinear neural networks with the squared loss, we theoretically show that the quality of local minima tends to improve toward the global minimum value as depth and width increase. Furthermore, with a locally induced structure on deep nonlinear neural networks, the values of local minima of neural networks are theoretically proven to be no worse than the globally optimal values of corresponding classical machine learning models. We empirically support our theoretical observation with a synthetic data set, as well as MNIST, CIFAR-10, and SVHN data sets. When compared to previous studies with strong overparameterization assumptions, the results in this letter do not require overparameterization and instead show the gradual effects of overparameterization as consequences of general results.

For nonconvex optimization in machine learning, this article proves that every local minimum achieves the globally optimal value of the perturbable gradient basis model at any differentiable point. As a result, nonconvex machine learning is theoretically as supported as convex machine learning with a handcrafted basis in terms of the loss at differentiable local minima, except in the case when a preference is given to the handcrafted basis over the perturbable gradient basis. The proofs of these results are derived under mild assumptions. Accordingly, the proven results are directly applicable to many machine learning models, including practical deep neural networks, without any modification of practical methods. Furthermore, as special cases of our general results, this article improves or complements several state-of-the-art theoretical results on deep neural networks, deep residual networks, and overparameterized deep neural networks with a unified proof technique and novel geometric insights. A special case of our results also contributes to the theoretical foundation of representation learning.

In this paper, we prove that depth with nonlinearity creates no bad local minima in a type of arbitrarily deep ResNets with arbitrary nonlinear activation functions, in the sense that the values of all local minima are no worse than the global minimum value of corresponding classical machine-learning models, and are guaranteed to further improve via residual representations. As a result, this paper provides an affirmative answer to an open question stated in a paper in the conference on Neural Information Processing Systems 2018. This paper advances the optimization theory of deep learning only for ResNets and not for other network architectures.

We propose semi-random features for nonlinear function approximation. The flexibility of semi-random feature lies between the fully adjustable units in deep learning and the random features used in kernel methods. For one hidden layer models with semi-random features, we prove with no unrealistic assumptions that the model classes contain an arbitrarily good function as the width increases (universality), and despite non-convexity, we can find such a good function (optimization theory) that generalizes to unseen new data (generalization bound). For deep models, with no unrealistic assumptions, we prove universal approximation ability, a lower bound on approximation error, a partial optimization guarantee, and a generalization bound. Depending on the problems, the generalization bound of deep semi-random features can be exponentially better than the known bounds of deep ReLU nets; our generalization error bound can be independent of the depth, the number of trainable weights as well as the input dimensionality. In experiments, we show that semi-random features can match the performance of neural networks by using slightly more units, and it outperforms random features by using significantly fewer units. Moreover, we introduce a new implicit ensemble method by using semi-random features.

Within the framework of probably approximately correct Markov decision processes (PAC-MDP), much theoretical work has focused on methods to attain near optimality after a relatively long period of learning and exploration. However, practical concerns require the attainment of satisfactory behavior within a short period of time. In this paper, we relax the PAC-MDP conditions to reconcile theoretically driven exploration methods and practical needs. We propose simple algorithms for discrete and continuous state spaces, and illustrate the benefits of our proposed relaxation via theoretical analyses and numerical examples. Our algorithms also maintain anytime error bounds and average loss bounds. Our approach accommodates both Bayesian and non-Bayesian methods.

In this paper, we prove a conjecture published in 1989 and also partially address an open problem announced at the Conference on Learning Theory (COLT) 2015. For an expected loss function of a deep nonlinear neural network, we prove the following statements under the independence assumption adopted from recent work: 1) the function is non-convex and non-concave, 2) every local minimum is a global minimum, 3) every critical point that is not a global minimum is a saddle point, and 4) the property of saddle points differs for shallow networks (with three layers) and deeper networks (with more than three layers). Moreover, we prove that the same four statements hold for deep linear neural networks with any depth, any widths and no unrealistic assumptions. As a result, we present an instance, for which we can answer to the following question: how difficult to directly train a deep model in theory? It is more difficult than the classical machine learning models (because of the non-convexity), but not too difficult (because of the nonexistence of poor local minima and the property of the saddle points). We note that even though we have advanced the theoretical foundations of deep learning, there is still a gap between theory and practice.

This paper considers global optimization with a black-box unknown objective function that can be non-convex and non-differentiable. Such a difficult optimization problem arises in many real-world applications, such as parameter tuning in machine learning, engineering design problem, and planning with a complex physics simulator. This paper proposes a new global optimization algorithm, called Locally Oriented Global Optimization (LOGO), to aim for both fast convergence in practice and finite-time error bound in theory. The advantage and usage of the new algorithm are illustrated via theoretical analysis and an experiment conducted with 11 benchmark test functions. Further, we modify the LOGO algorithm to specifically solve a planning problem via policy search with continuous state/action space and long time horizon while maintaining its finite-time error bound. We apply the proposed planning method to accident management of a nuclear power plant. The result of the application study demonstrates the practical utility of our method.

This paper presents a Bayesian optimization method with exponential convergence without the need of auxiliary optimization and without the delta-cover sampling. Most Bayesian optimization methods require auxiliary optimization: an additional non-convex global optimization problem, which can be time-consuming and hard to implement in practice. Also, the existing Bayesian optimization method with exponential convergence requires access to the delta-cover sampling, which was considered to be impractical. Our approach eliminates both requirements and achieves an exponential convergence rate.