Einsum expressions specify an output tensor in terms of several input tensors. They offer a simple yet expressive abstraction for many computational tasks in artificial intelligence and beyond. However, evaluating einsum expressions poses hard algorithmic problems that depend on the representation of the tensors. Two popular representations are multidimensional arrays and coordinate lists. The latter is a more compact representation for sparse tensors, that is, tensors where a significant proportion of the entries are zero. So far, however, most of the popular einsum implementations use the multidimensional array representation for tensors. Here, we show on a non-trivial example that, when evaluating einsum expressions, coordinate lists can be exponentially more efficient than multidimensional arrays. In practice, however, coordinate lists can also be significantly less efficient than multidimensional arrays, but it is hard to decide from the input tensors whether this will be the case.

SO(3)-equivariant networks are the dominant models for machine learning interatomic potentials (MLIPs). The key operation of such networks is the Clebsch-Gordan (CG) tensor product, which is computationally expensive. To accelerate the computation, we develop tensor decomposition networks (TDNs) as a class of approximately equivariant networks whose 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(L^3) CG paths into a single shared parameter set without compromising equivariance, where L is the maximum angular degree.

Polymers are large macromolecules composed of repeating structural units known as monomers and are widely applied in fields such as energy storage, construction, medicine, and aerospace. However, existing graph neural network methods, though effective for small molecules, only model the single unit of polymers and fail to produce consistent vector representations for the true polymer structure with varying numbers of units. To address this challenge, we introduce Graph Repetition Invariance (GRIN), a novel method to learn polymer representations that are invariant to the number of repeating units in their graph representations. GRIN integrates a graph-based maximum spanning tree alignment with repeat-unit augmentation to ensure structural consistency. We provide theoretical guarantees for repetition invariance from both model and data perspectives, demonstrating that three repeating units are the minimal augmentation required for optimal invariant representation learning. GRIN outperforms state-of-the-art baselines on both homopolymer and copolymer benchmarks, learning stable, repetition-invariant representations that generalize effectively to polymer chains of unseen sizes.

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 $\textit{field}$ or $\textit{potential}$ more essential than features exists, and features are not the ultimate essence of the data but rather manifestations of them during training.

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 high-quality images from input textual descriptions/prompts.

With AI advancement and increasing circuit complexity, efficient chip design through Electronic Design Automation (EDA) is critical. Fast and accurate congestion prediction in chip layout and routing can significantly enhance automated design performance.

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 high-quality 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 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.

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.