Zeroth-order (ZO) optimization, learning from finite differences of function evaluations without backpropagation, has recently regained attention in deep learning due to its memory efficiency and applicability to gray- or black-box pipelines. Yet, ZO methods are often dismissed as fundamentally unscalable because of estimator variance and unfavorable query complexity. We argue that this conclusion might be misguided: ZO optimization is underexplored, not underpowered. We show that many perceived limitations stem from myopic development practices, most notably full-space, element-wise, estimator-centric designs. We articulate six positions spanning the algorithmic, systems, and evaluation stack. First, we revisit the feasibility boundaries of estimator-centric ZO methods through variance control, variance–query tradeoffs, and directional-derivative lenses. Then, we identify three underexplored opportunities: (i) subspace and spectral views of ZO that enable interpretable variance reduction with graceful query scaling, (ii) the forward-only nature of ZO as a systems advantage for communication-efficient, pipeline-friendly, and resource-constrained training, and (iii) the need to de-obfuscate ZO evaluations from task complexity. We strongly advocate rethinking ZO optimization around its unique strengths and acting accordingly, opening a viable path toward large-scale, system-aware, and resource-efficient learning with ZO optimization.

Large language models (LLMs) can produce harmful content when prompted with unsafe inputs, yet inference-time safety interventions often degrade general-purpose performance through over-refusal. We propose SURE (Semi-supervised Uncertainty-weighted Representation-based External detection), a framework that trains a lightweight classifier on the LLM’s hidden state representations to detect harmful inputs entirely outside the inference pipeline, preserving the model’s original capabilities. To overcome annotation scarcity, SURE queries the target LLM to assess unlabeled inputs and weights each pseudo-label by the classifier’s confidence, the LLM’s uncertainty, measured as the perplexity of its single-token safety self-assessment, and their agreement. Experiments across three open-source LLMs (8B–70B parameters) show that SURE achieves average harmonic mean scores of 88–90% with only 80 labeled samples, surpassing both inference-time and representation-based baselines. Performance plateaus at 40 labeled examples, and cross-category generalization confirms over 90% accuracy on held-out categories, indicating that the learned representations capture general safety features.

Deep learning has shown promise in solving partial differential equations (PDEs) in computational fluid dynamics, particularly for enhancing solutions from coarse-mesh simulations. However, integrating deep learning with traditional PDE solvers requires these solvers to support automatic differentiation, a feature often unavailable in existing black-box solvers. This study explores a novel training framework for hybrid models combining a black-box PDE solver and a graph neural network. By replacing the gradient of the mesh nodes positions with its estimation, we optimize both mesh parameters and network weights without requiring solver differentiation. Although the method underperforms exact differentiation in some cases, it surpasses models trained on fixed meshes. With a warm-start strategy, we achieve faster convergence and improved generalization. Our approach demonstrates that effective hybrid modeling is possible even with non-differentiable solvers, expanding accessibility to standard PDE correction workflows.

Advances in deep learning and generative modeling have driven interest in data-driven molecule discovery pipelines, whereby machine learning (ML) models are used to filter and design novel molecules without requiring prohibitively expensive first-principles simulations. Although the discovery of novel molecules that extend the boundaries of known chemistry requires accurate out-of-distribution (OOD) predictions, ML models often struggle to generalize OOD. Furthermore, there are currently no systematic benchmarks for molecular OOD prediction tasks. We present BOOM, benchmarks for out-of-distribution molecular property predictions – a benchmark study of property-based out-of-distribution models for common molecular property prediction models. We evaluate more than 140 combinations of models and property prediction tasks to benchmark deep learning models on their OOD performance. Overall, we do not find any existing models that achieve strong OOD generalization across all tasks: even the top performing model exhibited an average OOD error 3x larger than in-distribution. We find that deep learning models with high inductive bias can perform well on OOD tasks with simple, specific properties. Although chemical foundation models with transfer and in-context learning offer a promising solution for limited training data scenarios, we find that current foundation models do not show strong OOD extrapolation capabilities. We perform extensive ablation experiments to highlight how OOD performance is impacted by data generation, pre-training, hyperparameter optimization, model architecture, and molecular representation. We propose that developing ML models with strong OOD generalization is a new frontier challenge in chemical ML model development. This open-source benchmark will be made available on Github.

As Large Language Models (LLMs) are integrated into safety-critical applications involving sequential decision-making in the real world, it is essential to know when to trust LLM decisions. Existing LLM Uncertainty Quantification (UQ) methods are primarily designed for single-turn question-answering formats, resulting in multi-step decision-making scenarios, e.g., LLM agentic system, being underexplored. In this paper, we introduce a principled, information-theoretic framework that decomposes LLM sequential decision uncertainty into two parts: (i) internal uncertainty intrinsic to the current decision, which is focused on existing UQ methods, and (ii) extrinsic uncertainty, a Mutual-Information (MI) quantity describing how much uncertainty should be inherited from preceding decisions. We then propose UProp, an efficient and effective extrinsic uncertainty estimator that converts the direct estimation of MI to the estimation of Pointwise Mutual Information (PMI) over multiple Trajectory-Dependent Decision Processes (TDPs). UProp is evaluated over extensive multi-step decision-making benchmarks, e.g., AgentBench and HotpotQA, with state-of-the-art LLMs, e.g., GPT-4.1 and DeepSeek-V3. Experimental results demonstrate that UProp significantly outperforms existing single-turn UQ baselines equipped with thoughtful aggregation strategies. Moreover, we provide a comprehensive analysis of UProp, including sampling efficiency, potential applications, and intermediate uncertainty propagation, to demonstrate its effectiveness. Codes will be available at https://github.com/jinhaoduan/UProp.

Large language model unlearning has become a critical challenge in ensuring safety and controlled model behavior by removing undesired data-model influences from the pretrained model while preserving general utility. Significant recent efforts have been dedicated to developing LLM unlearning benchmarks such as WMDP (Weapons of Mass Destruction Proxy) and MUSE (Machine Unlearning Six-way Evaluation), facilitating standardized unlearning performance assessment and method comparison. Despite their usefulness, we uncover for the first time a novel coreset effect within these benchmarks. Specifically, we find that LLM unlearning achieved with the original (full) forget set can be effectively maintained using a significantly smaller subset (functioning as a "coreset"), e.g., as little as 5 when selected at random. This suggests that LLM unlearning in these benchmarks can be performed surprisingly easily, even in an extremely low-data regime. We demonstrate that this coreset effect remains strong, regardless of the LLM unlearning method used, such as NPO (Negative Preference Optimization) and RMU (Representation Misdirection Unlearning), the popular ones in these benchmarks. The surprisingly strong coreset effect is also robust across various data selection methods, ranging from random selection to more sophisticated heuristic approaches. We explain the coreset effect in LLM unlearning through a keyword-based perspective, showing that keywords extracted from the forget set alone contribute significantly to unlearning effectiveness and indicating that current unlearning is driven by a compact set of high-impact tokens rather than the entire dataset. We further justify the faithfulness of coreset-unlearned models along additional dimensions, such as mode connectivity and robustness to jailbreaking attacks. Codes are available at https://github.com/OPTML-Group/MU-Coreset.

HPC trends favor algorithms and implementations that reduce data motion relative to FLOPS. We investigate the use of lossy compressed data arrays in place of traditional IEEE floating point arrays to store the primary data of calculations. Simulation is fundamentally an exercise in controlled approximation, and error introduced by finite-precision arithmetic (or lossy compression) is just one of several sources of error that need to be managed to ensure sufficient accuracy in a computed result. We describe ZFP, a compressed numerical format designed for in-memory storage of multidimensional arrays, and summarize theoretical results that demonstrate that the error of repeated lossy compression can be bounded and controlled. Furthermore, we establish a relationship between grid resolution and compression-induced errors and show that, contrary to conventional floating point, ZFP reduces finite-difference errors with finer grids. We present example calculations that demonstrate data reduction by 4x or more with negligible impact on solution accuracy. Our results further demonstrate several orders-of-magnitude increase in accuracy using ZFP over IEEE floating point and Posits for the same storage budget.

Reinforcement learning (RL) is a critical component of large language model (LLM) post-training. However, on-policy algorithms used for post-training are not naturally robust to a diversified content of experience replay buffers, which asynchronous off-policy actors can efficiently populate in parallel to training. We propose efficiently learning on such off-policy data via Trajectory Balance with Asynchrony (TBA), an approach to asynchronous RL for LLMs that leverages the principled off-policy TB objective. On math, preference-tuning, and automated red-teaming tasks, we post-train models ranging from Pythia 410M to Qwen 2.5 7B, finding TBA offers speed and performance boosts over strong baselines like Online DPO and Dr. GRPO. Beyond TBA's performance benefits (high accuracy even as asynchrony grows) and speedups ($4\times$ or more), we show its reward- and recency-prioritizing sampling enable further gains as data generation is scaled. Our code is available at https://github.com/bbartoldson/TBA.

With the increasing reliance on AI models for weather forecasting, it is imperative to evaluate their vulnerability to adversarial perturbations. This work introduces Weather Adaptive Adversarial Perturbation Optimization (WAAPO), a novel framework for generating targeted adversarial perturbations that are both effective in manipulating forecasts and stealthy to avoid detection. WAAPO achieves this by incorporating constraints for channel sparsity, spatial localization, and smoothness, ensuring that perturbations remain physically realistic and imperceptible. Using the ERA5 dataset and FourCastNet (Pathak et al. 2022), we demonstrate WAAPO's ability to generate adversarial trajectories that align closely with predefined targets, even under constrained conditions. Our experiments highlight critical vulnerabilities in AI-driven forecasting models, where small perturbations to initial conditions can result in significant deviations in predicted weather patterns. These findings underscore the need for robust safeguards to protect against adversarial exploitation in operational forecasting systems.

Object Hallucination (OH) has been acknowledged as one of the major trustworthy challenges in Large Vision-Language Models (LVLMs). Recent advancements in Large Language Models (LLMs) indicate that internal states, such as hidden states, encode the "overall truthfulness" of generated responses. However, it remains under-explored how internal states in LVLMs function and whether they could serve as "per-token" hallucination indicators, which is essential for mitigating OH. In this paper, we first conduct an in-depth exploration of LVLM internal states with OH issues and discover that (1) LVLM internal states are high-specificity per-token indicators of hallucination behaviors. Moreover, (2) different LVLMs encode universal patterns of hallucinations in common latent subspaces, indicating that there exist "generic truthful directions" shared by various LVLMs. Based on these discoveries, we propose Truthful-Guided Pre-Intervention (TruthPrInt) that first learns the truthful direction of LVLM decoding and then applies truthful-guided inference-time intervention during LVLM decoding. We further propose TruthPrInt to enhance both cross-LVLM and cross-data hallucination detection transferability by constructing and aligning hallucination latent subspaces. We evaluate TruthPrInt in extensive experimental settings, including in-domain and out-of-domain scenarios, over popular LVLMs and OH benchmarks. Experimental results indicate that TruthPrInt significantly outperforms state-of-the-art methods. Codes will be available at https://github.com/jinhaoduan/TruthPrInt.

Polymers-macromolecular systems composed of repeating chemical units-constitute the molecular foundation of living organisms, while their synthetic counterparts drive transformative advances across medicine, consumer products, and energy technologies. While machine learning (ML) models have been trained on millions of quantum chemical atomistic simulations for materials and/or small molecular structures to enable efficient, accurate, and transferable predictions of chemical properties, polymers have largely not been included in prior datasets due to the computational expense of high quality electronic structure calculations on representative polymeric structures. Here, we address this shortcoming with the creation of the Open Polymers 2026 (OPoly26) dataset, which contains more than 6.57 million density functional theory (DFT) calculations on up to 360 atom clusters derived from polymeric systems, comprising over 1.2 billion total atoms. OPoly26 captures the chemical diversity that makes polymers intrinsically tunable and versatile materials, encompassing variations in monomer composition, degree of polymerization, chain architectures, and solvation environments. We show that augmenting ML model training with the OPoly26 dataset improves model performance for polymer prediction tasks. We also publicly release the OPoly26 dataset to help further the development of ML models for polymers, and more broadly, strive towards universal atomistic models.

Although recent works have demonstrated that Large Language Models (LLMs) are starting to excel at following human instructions, their strategic thinking, planning, and long-term decision-making skills remain unclear. To rigorously evaluate these capabilities, we propose leveraging strategic gaming environments as they provide well-defined, structured benchmarks with clear success criteria. Specifically, we adopt multiple popular reasoning-oriented autonomous agents and analyze their performances over two popular strategic gaming environments: Tic-Tac-Toe (one of the most popular complete information gaming) and Texas Hold’em Poker (one of the most popular incomplete information games). To our surprise, we find that even one of the most advanced LLMs, ChatGPT, is largely ineffective in these two gaming scenarios. An even more surprising finding is that state-of-the-art reasoning methods, e.g., Chain-of-Thought, ReAct, etc., do not help much. For instance, in the naive 3×3 Tic-Tac-Toe environment, nearly all agents only perform slightly better than the random agent, i.e., the agent that randomly selects an action at each step. To understand this failure mode in more depth, we carry out a detailed demographic analysis. Our analysis uncovers two potential reasons behind this weakness: 1) autonomous agents lack gaming intents, i.e., they cannot “think ahead” to defend against opponents’ future moves; 2) LLMs suffer from severe hallucinations and factual errors, e.g., even advanced reasoning agents fail to recognize immediate win/lose situations. With these insights, we take the first step to propose a simple yet effective Think Ahead Language-powered Gaming Agent (TALAGA). TALAGA recursively thinks ahead of the opponent’s move, evaluates current gaming situations, and adjusts action selection with reward signal backtrack. We further empower TALAGA with additional features to alleviate hallucinations and factual errors, such as uncertainty estimation. Experimental results demonstrate that TALAGA significantly outperforms existing reasoning autonomous agents. A broader implication of our exploration is that games can serve as stress tests for LLMs, pushing them to their limits and uncovering vulnerabilities or weaknesses. We hope that this paper sheds new light on the limitations of current autonomous reasoning agents, which, in turn, would help with model improvements and achieve greater robustness.

Compressing high-capability Large Language Models (LLMs) has emerged as a favored strategy for resource-efficient inferences. While state-of-the-art (SoTA) compression methods boast impressive advancements in preserving benign task performance, the potential risks of compression in terms of safety and trustworthiness have been largely neglected. This study conducts the first, thorough evaluation ofthree (3) leading LLMsusingfive (5) SoTA compression techniquesacrosseight (8) trustworthiness dimensions. Our experiments highlight the intricate interplay between compression and trustworthiness, revealing some interesting patterns. We find that quantization is currently a more effective approach than pruning in achieving efficiency and trustworthiness simultaneously. For instance, a 4-bit quantized model retains the trustworthiness of its original counterpart, but model pruning significantly degrades trustworthiness, even at 50% sparsity. Moreover, employing quantization within a moderate bit range could unexpectedly improve certain trustworthiness dimensions such as ethics and fairness. Conversely, extreme quantization to very low bit levels (3 bits) tends to reduce trustworthiness significantly. This increased risk cannot be uncovered by looking at benign performance alone, in turn, mandating comprehensive trustworthiness evaluation in practice. These findings culminate in practical recommendations for simultaneously achieving high utility, efficiency, and trustworthiness in LLMs. Code and models are available at https://decoding-comp-trust.github.io.

Spiking Neural Networks (SNN) are now demonstrating comparable accuracy to intricate convolutional neural networks (CNN), all while delivering remarkable energy and latency efficiency when deployed on neuromorphic hardware. In particular, ANN-to-SNN conversion has recently gained significant traction in developing deep SNNs with close to state-of-the-art (SOTA) test accuracy on complex image recognition tasks. However, advanced ANN-to-SNN conversion approaches demonstrate that for lossless conversion, the number of SNN time steps must equal the number of quantization steps in the ANN activation function. Reducing the number of time steps significantly increases the conversion error, incurring a significant drop in test accuracy. Moreover, the spiking activity of the SNN, which dominates the compute energy in neuromorphic chips, does not reduce proportionally with the number of time steps. To mitigate the accuracy concern, we propose a novel ANN-to-SNN conversion framework, that incurs an exponentially lower number of time steps compared to that required in the SOTA conversion approaches. Our framework modifies the SNN integrate-and-fire (IF) neuron model with identical complexity and shifts the bias term of each batch normalization (BN) layer in the trained ANN. To mitigate the spiking activity concern, we propose training the source ANN with a fine-grained $\ell_1$ regularizer with surrogate gradients that encourages high spike sparsity in the converted SNN. Our proposed framework thus yields lossless SNNs with ultra-low latency, ultra-low compute energy, thanks to the ultra-low timesteps and high spike sparsity, and ultra-high test accuracy, for example, $73.30%$ test accuracy with only $4$ time steps on the ImageNet dataset.

This paper revisits the simple, long-studied, yet still unsolved problem of making image classifiers robust to imperceptible perturbations. Taking CIFAR10 as an example, SOTA clean accuracy is about $100$%, but SOTA robustness to $\ell_{\infty}$-norm bounded perturbations barely exceeds $70$%. To understand this gap, we analyze how model size, dataset size, and synthetic data quality affect robustness by developing the first scaling laws for adversarial training. Our scaling laws reveal inefficiencies in prior art and provide actionable feedback to advance the field. For instance, we discovered that SOTA methods diverge notably from compute-optimal setups, using excess compute for their level of robustness. Leveraging a compute-efficient setup, we surpass the prior SOTA with $20$% ($70$%) fewer training (inference) FLOPs. We trained various compute-efficient models, with our best achieving $74$% AutoAttack accuracy ($+3$% gain). However, our scaling laws also predict robustness slowly grows then plateaus at $90$%: dwarfing our new SOTA by scaling is impractical, and perfect robustness is impossible. To better understand this predicted limit, we carry out a small-scale human evaluation on the AutoAttack data that fools our top-performing model. Concerningly, we estimate that human performance also plateaus near $90$%, which we show to be attributable to $\ell_{\infty}$-constrained attacks' generation of invalid images not consistent with their original labels. Having characterized limiting roadblocks, we outline promising paths for future research.

As Large Language Models (LLMs) are integrated into critical real-world applications, their strategic and logical reasoning abilities are increasingly crucial. This paper evaluates LLMs' reasoning abilities in competitive environments through game-theoretic tasks, e.g., board and card games that require pure logic and strategic reasoning to compete with opponents. We first propose GTBench, a language-driven environment composing 10 widely-recognized tasks, across a comprehensive game taxonomy: complete versus incomplete information, dynamic versus static, and probabilistic versus deterministic scenarios. Then, we (1) Characterize the game-theoretic reasoning of LLMs; and (2) Perform LLM-vs.-LLM competitions as reasoning evaluation. We observe that (1) LLMs have distinct behaviors regarding various gaming scenarios; for example, LLMs fail in complete and deterministic games yet they are competitive in probabilistic gaming scenarios; (2) Most open-source LLMs, e.g., CodeLlama-34b-Instruct and Llama-2-70b-chat, are less competitive than commercial LLMs, e.g., GPT-4, in complex games, yet the recently released Llama-3-70b-Instruct makes up for this shortcoming. In addition, code-pretraining greatly benefits strategic reasoning, while advanced reasoning methods such as Chain-of-Thought (CoT) and Tree-of-Thought (ToT) do not always help. We further characterize the game-theoretic properties of LLMs, such as equilibrium and Pareto Efficiency in repeated games. Detailed error profiles are provided for a better understanding of LLMs' behavior. We hope our research provides standardized protocols and serves as a foundation to spur further explorations in the strategic reasoning of LLMs.

Current logical reasoning evaluations of Large Language Models (LLMs) primarily focus on single-turn and static environments, such as arithmetic problems. The crucial problem of multi-turn, strategic reasoning is under-explored. In this work, we analyze the multi-turn strategic reasoning of LLMs through text-driven complete- and incomplete-information gaming, e.g., board games (TicTac-Toe, Connect-4) and poker games (Texas Hold'em Poker). Specifically, we consider two distinct scenarios: 1) Online Racing, featuring multiple LLMs/agents to facilitate direct competition and comparison; 2) Offline Probing, constructing targeted questions with verified ground truth to evaluate LLMs' strategic behaviors. Experimental results demonstrate that existing state-of-the-art LLMs and reasoning schemes are largely ineffective for strategic reasoning tasks. To mitigate these limitations, we propose a simple yet effective Recursively Thinking-Ahead (ReTA) agent, incorporating a recursive prompting mechanism that automatically analyzes the opponents' future moves/actions and assigns reward signals for these situations, to strengthen the strategic reasoning of LLMs. We hope our work could spur further research and exploration in the multi-turn strategic reasoning of LLMs. The code is available at https://github.com/jinhaoduan/ReTA.

Deep learning has been widely applied to solve partial differential equations (PDEs) in computational fluid dynamics. Recent research proposed a PDE correction framework that leverages deep learning to correct the solution obtained by a PDE solver on a coarse mesh. However, end-to-end training of such a PDE correction model over both solver-dependent parameters such as mesh parameters and neural network parameters requires the PDE solver to support automatic differentiation through the iterative numerical process. Such a feature is not readily available in many existing solvers. In this study, we explore the feasibility of end-to-end training of a hybrid model with a black-box PDE solver and a deep learning model for fluid flow prediction. Specifically, we investigate a hybrid model that integrates a black-box PDE solver into a differentiable deep graph neural network. To train this model, we use a zeroth-order gradient estimator to differentiate the PDE solver via forward propagation. Although experiments show that the proposed approach based on zeroth-order gradient estimation underperforms the baseline that computes exact derivatives using automatic differentiation, our proposed method outperforms the baseline trained with a frozen input mesh to the solver. Moreover, with a simple warm-start on the neural network parameters, we show that models trained by these zeroth-order algorithms achieve an accelerated convergence and improved generalization performance.

Zeroth-order (ZO) optimization has become a popular technique for solving machine learning (ML) problems when first-order (FO) information is difficult or impossible to obtain. However, the scalability of ZO optimization remains an open problem: Its use has primarily been limited to relatively small-scale ML problems, such as sample-wise adversarial attack generation. To our best knowledge, no prior work has demonstrated the effectiveness of ZO optimization in training deep neural networks (DNNs) without a significant decrease in performance. To overcome this roadblock, we develop DeepZero, a principled and practical ZO deep learning (DL) framework that can scale ZO optimization to DNN training from scratch through three primary innovations. First, we demonstrate the advantages of coordinate-wise gradient estimation (CGE) over randomized vector-wise gradient estimation in training accuracy and computational efficiency. Second, we propose a sparsity-induced ZO training protocol that extends the model pruning methodology using only finite differences to explore and exploit the sparse DL prior in CGE. Third, we develop the methods of feature reuse and forward parallelization to advance the practical implementations of ZO training. Our extensive experiments show that DeepZero achieves state-of-the-art (SOTA) accuracy on ResNet-20 trained on CIFAR-10, approaching FO training performance for the first time. Furthermore, we show the practical utility of DeepZero in applications of certified adversarial defense and DL-based partial differential equation error correction, achieving 10-20% improvement over SOTA. We believe our results will inspire future research on scalable ZO optimization and contribute to advancing deep learning.

Large Language Models (LLMs) have highlighted the necessity of effective unlearning mechanisms to comply with data regulations and ethical AI practices. LLM unlearning aims at removing undesired data influences and associated model capabilities without compromising utility beyond the scope of unlearning. While interest in studying LLM unlearning is growing, the impact of the optimizer choice for LLM unlearning remains unexplored. In this work, we shed light on the significance of optimizer selection in LLM unlearning for the first time, establishing a clear connection between second-order optimization and influence unlearning (a classical approach using influence functions to update the model for data influence removal). This insight propels us to develop a second-order optimization-based LLM unlearning framework, termed Second-Order UnLearning (SOUL), which extends the static, one-shot model update using influence unlearning to a dynamic, iterative unlearning process. Our extensive experiments show that SOUL consistently outperforms conventional first-order methods across various unlearning tasks, models, and metrics, indicating that second-order optimization offers an effective and broadly applicable solution for LLM unlearning.