SO(3)-equivariant networks are the dominant models for machine learning interatomic potentials (MLIPs). The key operation of such networks is the ClebschGordan (CG) tensor product, which is computationally expensive. To accelerate the computation, we develop tensor decomposition networks (TDNs) as a class of approximately equivariant networks in which CG tensor products are replaced by low-rank tensor decompositions, such as the CANDECOMP/PARAFAC (CP) decomposition. With the CP decomposition, we prove (i) a uniform bound on the induced error of SO(3)-equivariance, and (ii) the universality of approximating any equivariant bilinear map. To further reduce the number of parameters, we propose path-weight sharing that ties all multiplicity-space weights across the O(L3)CG paths into a single shared parameter set without compromising equivariance, where L is the maximum angular degree.

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.

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.

Prompt-based learning has emerged as a parameter-efficient finetuning (PEFT) approach to facilitate Large Language Model (LLM) adaptation to downstream tasks by conditioning generation with task-aware guidance. Despite its successes, current prompt-based learning methods heavily rely on laborious grid searching for optimal prompt length and typically require considerable number of prompts, introducing additional computational burden. Worse yet, our pioneer findings indicate that the task-aware prompt design is inherently limited by its absence of instance-aware information, leading to a subtle attention interplay with the input sequence. In contrast, simply incorporating instance-aware information as a part of the guidance can enhance the prompt-tuned model performance without additional fine-tuning. Moreover, we find an interesting phenomenon, namely "attention anchor," that incorporating instance-aware tokens at the earliest position of the sequence can successfully preserve strong attention to critical structural information and exhibit more active attention interaction with all input tokens. In light of our observation, we introduce Capsule Prompt-Tuning (CaPT), an efficient and effective solution that leverages off-the-shelf, informative instance semantics into prompt-based learning. Our approach innovatively integrates both instanceaware and task-aware information in a nearly parameter-free manner (i.e., one single capsule prompt). Empirical results demonstrate that our method can exhibit superior performance across various language tasks (e.g., 84.03% average accuracy on T5-Large), serving as an "attention anchor," while enjoying high parameter efficiency (e.g., 0.003% of model parameters on Llama3.2-1B).

Zeroth-order optimization (ZOO) is an important framework for stochastic optimization when gradients are unavailable or expensive to compute. A potential limitation of existing ZOO methods is the bias inherent in most gradient estimators unless the perturbation stepsize vanishes. In this paper, we overcome this biasedness issue by proposing a novel family of unbiased gradient estimators based solely on function evaluations. By reformulating directional derivatives as a telescoping series and sampling from carefully designed distributions, we construct estimators that eliminate bias while maintaining favorable variance. We analyze their theoretical properties, derive optimal scaling distributions and perturbation stepsizes of four specific constructions, and prove that SGD using the proposed estimators achieves optimal complexity for smooth non-convex objectives. Experiments on synthetic tasks and language model fine-tuning confirm the superior accuracy and convergence of our approach compared to standard methods.