Molecular dynamics (MD) provides insights into atomic-scale processes by integrating over time the equations that describe the motion of atoms under the action of interatomic forces. Machine learning models have substantially accelerated MD by providing inexpensive predictions of the forces, but they remain constrained to minuscule time integration steps, which are required by the fast time scale of atomic motion. In this work, we propose FlashMD, a method to predict the evolution of positions and momenta over strides that are between one and two orders of magnitude longer than typical MD time steps. We incorporate considerations on the mathematical and physical properties of Hamiltonian dynamics in the architecture, generalize the approach to allow the simulation of any thermodynamic ensemble, and carefully assess the possible failure modes of such a long-stride MD approach. We validate FlashMD's accuracy in reproducing equilibrium and time-dependent properties, using both system-specific and general-purpose models, extending the ability of MD simulation to reach the long time scales needed to model microscopic processes of high scientific and technological relevance.

Membership inference tests aim to determine whether a particular data point was included in a language model's training set. However, recent works have shown that such tests often fail under the strict definition of membership based on exact matching, and have suggested relaxing this definition to include semantic neighbors as members as well. In this work, we show that membership inference tests are still unreliable under this relaxation -- it is possible to poison the training dataset in a way that causes the test to produce incorrect predictions for a target point. We theoretically reveal a trade-off between a test's accuracy and its robustness to poisoning. We also present a concrete instantiation of this poisoning attack and empirically validate its effectiveness. Our results show that it can degrade the performance of existing tests to well below random.

Out-of-distribution (OOD) problems commonly occur when models process data with a distribution significantly deviates from the in-distribution (InD) training data. In this paper, we hypothesize that a field or potential more essential than features exists, and features are not the ultimate essence of the data but rather manifestations of them during training. With this in mind, we first treat the output of the feature extractor as charged particles and investigate their collective behavior dynamics within a self-consistent electric field. Then, to characterize the relationship between OOD problems and dynamical equations, we introduce the basin of attraction and prove that its boundary can be represented as the zero level set of a differentiable function of the potential, i.e., the spatial integral of field. We further demonstrate that: i) InD and OOD inputs can be effectively separated based on whether they are steady state solutions for specific field conditions, enabling robust OOD detection and outperforming prior methods over three benchmarks.

The rise of API-only access to state-of-the-art LLMs highlights the need for effective black-box jailbreak methods to identify model vulnerabilities in real-world settings. Without a principled objective for gradient-based optimization, most existing approaches rely on genetic algorithms, which are limited by their initialization and dependence on manually curated prompt pools. Furthermore, these methods require individual optimization for each prompt, failing to provide a comprehensive characterization of model vulnerabilities. To address this gap, we introduce VERA: Variational infErence fRamework for jAilbreaking. VERA casts black-box jailbreak prompting as a variational inference problem, training a small attacker LLM to approximate the target LLM's posterior over adversarial prompts. Once trained, the attacker can generate diverse, fluent jailbreak prompts for a target query without re-optimization. Experimental results show that VERA achieves strong performance across a range of target LLMs, highlighting the value of probabilistic inference for adversarial prompt generation.

Text-to-image diffusion models have shown an impressive ability to generate highquality images from input textual descriptions/prompts.

With the advancement of artificial intelligence (AI) and increasing integrated circuit (IC) design complexity, efficient chip design through electronic design automation (EDA) has become critical. Fast and accurate congestion prediction in chip layout and routing can significantly enhance automated design performance. Existing congestion modeling methods are limited by (i) ineffective processing and fusion of multi-view circuit data information, and (ii) insufficient reliability and interpretability in the prediction process. To address these challenges, we propose the Multi-view Interpretable Hypergraph for Chip (MIHC), a trustworthy multi-view hypergraph neural network framework that (i) processes both graph and image information in unified hypergraph representations, capturing topological and geometric circuit data; (ii) implements a novel subgraph Information Bottleneck mechanism, identifying critical congestion-correlated regions to guide predictions. This work is the first attempt to incorporate such interpretability into congestion prediction through informative graph reasoning. Experiments show that the MIHC method reduces NMAE by 16.67% and 8.57% in cell-based and grid-based predictions on ISPD2015, and 5.26% and 2.44% on CircuitNet-N28, respectively, compared to state-of-the-art methods. Rigorous cross-design generalization experiments further validate our method's capability to handle entirely unseen circuit designs.

Compiler auto-tuning optimizes pass sequences to improve performance metrics such as Intermediate Representation (IR) instruction count. Although recent advances leveraging Large Language Models (LLMs) have shown promise in automating compiler tuning, two significant challenges still remain: the absence of highquality reasoning datasets for agents training, and limited effective interactions with the compilation environment. In this work, we introduce Compiler-R1, the first reinforcement learning (RL)-driven framework specifically augmenting LLM capabilities for compiler auto-tuning. Compiler-R1 features a curated, high-quality reasoning dataset and a novel two-stage end-to-end RL training pipeline, enabling efficient environment exploration and learning through an outcome-based reward. Extensive experiments across seven datasets demonstrate Compiler-R1 achieving an average 8.46% IR instruction count reduction compared to opt -Oz, showcasing the strong potential of RL-trained LLMs for compiler optimization.

Generative modeling is increasingly important for data-driven computational design. Conventional approaches pair a generative model with a discriminative model to select or guide samples toward optimized designs. Yet discriminative models often struggle in data-scarce settings, common in scientific applications, and are unreliable in the tails of the distribution where optimal designs typically lie. We introduce generative property enhancer (GPE), an approach that implicitly guides generation by matching samples with lower property values to higher-value ones. Formulated as conditional density estimation, our framework defines a target distribution with improved properties, compelling the generative model to produce enhanced, diverse designs without auxiliary predictors. GPE is simple, scalable, end-to-end, modality-agnostic, and integrates seamlessly with diverse generative model architectures and losses. We demonstrate competitive empirical results on standard in silico offline (non-sequential) protein fitness optimization benchmarks. Finally, we propose iterative training on a combination of limited real data and self-generated synthetic data, enabling extrapolation beyond the original property ranges.

Spatio-Temporal (ST) Foundation Models (STFMs) promise cross-dataset generalization, yet joint ST pretraining is computationally costly and struggles with domain-specific spatial correlations. To address this, we propose FactoST, a factorized STFM that decouples universal temporal pretraining from ST adaptation. The first stage trains a space-agnostic backbone via multi-task learning to capture multifrequency, cross-domain temporal patterns at low cost. The second stage attaches an lightweight adapter that rapidly adapts the backbone to specific ST domains via metadata fusion, interaction pruning, domain alignment, and memory replay. Extensive forecasting experiments show that in few-shot settings, FactoST reduces MAE by up to 46.4% versus UniST, uses 46.2% fewer parameters, achieves 68% faster inference than OpenCity, and remains competitive with expert models. This factorized view offers a practical, scalable path toward truly universal STFMs.

Prompt engineering is crucial for leveraging the full potential of large language models (LLMs). While automatic prompt optimization offers a scalable alternative to costly manual design, generating effective prompts remains challenging. Existing methods often struggle to stably generate improved prompts, leading to low efficiency, and overlook that prompt optimization easily gets trapped in local optima. Addressing this, we propose GRACE, a framework that integrates two synergistic strategies: Gated Refinement and Adaptive Compression, achieving Efficient prompt optimization. The gated refinement strategy introduces a feedback regulation gate and an update rejection gate, which refine update signals to produce stable and effective prompt improvements.