Molecular Relational Learning (MRL) is a rapidly growing field that focuses on understanding the interaction dynamics between molecules, which is crucial for applications ranging from catalyst engineering to drug discovery. Despite recent progress, ture of molecules, earlier MRL as obtaining approaches the are 3D limited interaction to using geometry only the remains 2D topological prohibiti strucvely expensive. This paper introduces a novel 3D geometric pre-training strategy for MRL (3DMRL) that incorporates a 3D virtual interaction environment, overcoming the the constructe limitations d of 3D costly virtual tradit interaction ional quantum environment, mechanical 3DMRL calculation trains 2D methods. MRL model With to learn the global and local 3D geometric information of molecular interaction. Extensive experiments on various tasks using real-world datasets, including out-ofdistribution and extrapolation scenarios, demonstrate the effectiveness of 3DMRL, sho publicly wing a up vailable to a 24.93% at https://github.com/

Despite substantial efforts in safety alignment, recent research indicates that Large Language Models (LLMs) remain highly susceptible to jailbreak attacks.

Designing neural networks within a Hamiltonian framework offers a principled way to ensure that conservation laws are respected in physical systems. While promising, these capabilities have been largely limited to discrete, analytically solvable systems. In contrast, many physical phenomena are governed by PDEs, which govern infinite-dimensional fields through Hamiltonian functionals and their functional derivatives. Building on prior work, we represent the Hamiltonian functional as a kernel integral parameterized by a neural field, enabling learnable function-to-scalar mappings and the use of automatic differentiation to calculate functional derivatives. This allows for an extension of Hamiltonian mechanics to neural PDE solvers by predicting a functional and learning in the gradient domain. We show that the resulting Hamiltonian Neural Solver (HNS) can be an effective surrogate model through improved stability and conserving energy-like quantities across 1D and 2DPDEs. This ability to respect conservation laws also allows HNS models to better generalize to longer time horizons or unseen initial conditions.

We study metric distortion in distributed voting, where nvoters are partitioned into k groups, each selecting a local representative, and a final winner is chosen from these representatives (or from the entire set of candidates). This setting models systems like U.S. presidential elections, where state-level decisions determine the national outcome. We focus on four cost objectives from Anshelevich et al. [1]: avg-avg, avg-max, max-avg, and max-max. We present improved distortion bounds for both deterministic and randomized mechanisms, offering a near-complete characterization of distortion in this model. For deterministic mechanisms, we reduce the upper bound for avg-max from 11 to 7, establish a tight lower bound of 5 for max-avg (improving on 2+ 5), and tighten the upper bound for max-max from 5 to 3. For randomized mechanisms, we consider two settings: (i) only the second stage is randomized, and (ii) both stages may be randomized. In case (i), we prove tight bounds: 5 2/k for avg-avg, 3for avg-max and max-max, and 5for max-avg. In case (ii), we show tight bounds of 3 for max-avg and max-max, and nearly tight bounds for avg-avg and avg-max within [3 2/n, 3 2/(kn)]and [3 2/n, 3], respectively, where n denotes the largest group size.

We study the problem of computing an optimal large language model (LLM) policy for the constrained alignment problem, where the goal is to maximize a primary reward objective while satisfying constraints on secondary utilities. Despite the popularity of Lagrangian-based LLM policy search in constrained alignment, iterative primal-dual methods often fail to converge, and non-iterative dual-based methods do not achieve optimality in the LLM parameter space. To address these challenges, we employ Lagrangian duality to develop an iterative dual-based alignment method that alternates between updating the LLM policy via Lagrangian maximization and updating the dual variable via dual descent. In theory, we characterize the primal-dual gap between the primal value in the distribution space and the dual value in the LLM parameter space. We further quantify the optimality gap of the learned LLM policies at near-optimal dual variables with respect to both the objective and the constraint functions. These results prove that dual-based alignment methods can find an optimal constrained LLM policy, up to an LLM parametrization gap. We demonstrate the effectiveness and merits of our approach through extensive experiments conducted on the PKU-SafeRLHF and Anthropic HH-RLHF datasets.

Distinguishing cause and effect from bivariate observational data is a foundational problem in many disciplines, but challenging without additional assumptions. Additive noise models (ANMs) are widely used to enable sample-efficient bivariate causal discovery. However, conventional ANM-based methods fail when unobserved mediators corrupt the causal relationship between variables. This paper makes three key contributions: first, we rigorously characterize why standard ANM approaches break down in the presence of unmeasured mediators. Second, we demonstrate that prior solutions for hidden mediation are brittle in finite sample settings, limiting their practical utility. To address these gaps, we propose Bivariate Denoising Diffusion (BiDD) for causal discovery, a method designed to handle latent noise introduced by unmeasured mediators. Unlike prior methods that infer directionality through mean squared error loss comparisons, our approach introduces a novel independence test statistic: during the noising and denoising processes for each variable, we condition on the other variable as input and evaluate the independence of the predicted noise relative to this input. We prove asymptotic consistency of BiDD under the ANM, and conjecture that it performs well under hidden mediation. Experiments on synthetic and real-world data demonstrate consistent performance, outperforming existing methods in mediator-corrupted settings while maintaining strong performance in mediator-free settings.

Vision-Language Navigation (VLN) is a critical task for developing embodied agents that can follow natural language instructions to navigate in complex realworld environments. Recent advances driven by large pretrained models have significantly improved generalization and instruction grounding compared to traditional approaches. However, reasoning strategies in this task remain underexplored. Navigation is action-centric and long-horizon, while Chain-of-Thought (CoT) reasoning has mainly shown success in static tasks such as visual question answering. To address this gap, we conduct the first systematic evaluation of reasoning strategies, including No-Think (direct action prediction), Pre-Think (reasoning before action), and Post-Think (reasoning after action). Surprisingly, our findings reveal a Test-time Reasoning Collapse issue, where reasoning during testing degrades navigation accuracy, highlighting the challenges of integrating reasoning into embodied navigation.

Audio is a critical component of multimodal perception, and any truly intelligent system must demonstrate a wide range of auditory capabilities. These capabilities include transcription, classification, retrieval, reasoning, segmentation, clustering, reranking, and reconstruction. Fundamentally, each task involves transforming a raw audio signal into a meaningful'embedding'--be it a single vector, a sequence of continuous or discrete representations, or another structured form--which then serves as the basis for generating the task's final response. To accelerate progress towards robust machine auditory intelligence, we present the Massive Sound Embedding Benchmark (MSEB): an extensible framework designed to evaluate the auditory components of any multimodal system. In its first release, MSEB offers a comprehensive suite of eight core tasks, with more planned for the future, supported by diverse datasets, including the new, large-scale Simple Voice Questions (SVQ) dataset. Our initial experiments establish clear performance headrooms, highlighting the significant opportunity to improve real-world multimodal experiences where audio is a core signal. We encourage the research community to use MSEB to assess their algorithms and contribute to its growth.

Audio is a critical component of multimodal perception, and any truly intelligent system must demonstrate a wide range of auditory capabilities. These capabilities include transcription, classification, retrieval, reasoning, segmentation, clustering, reranking, and reconstruction. Fundamentally, each task involves transforming a raw audio signal into a meaningful'embedding'--be it a single vector, a sequence of continuous or discrete representations, or another structured form--which then serves as the basis for generating the task's final response. To accelerate progress towards robust machine auditory intelligence, we present the Massive Sound Embedding Benchmark (MSEB): an extensible framework designed to evaluate the auditory components of any multimodal system. In its first release, MSEB offers a comprehensive suite of eight core tasks, with more planned for the future, supported by diverse datasets, including the new, large-scale Simple Voice Questions (SVQ) dataset. Our initial experiments establish clear performance headrooms, highlighting the significant opportunity to improve real-world multimodal experiences where audio is a core signal. We encourage the research community to use MSEB to assess their algorithms and contribute to its growth.

Recently, slow-thinking systems like GPT-o1 and DeepSeek-R1 have demonstrated great potential in solving challenging problems through explicit reflection. They significantly outperform the best fast-thinking models, such as GPT-4o, on various math and science benchmarks. However, their multimodal reasoning capabilities remain on par with fast-thinking models. For instance, GPT-o1's performance on benchmarks like MathVista, MathVerse, and MathVision is similar to fast-thinking models. In this paper, we showcase how to enhance the slow-thinking capabilities of vision-language models using reinforcement learning, to advance the state of the art, without relying on costly distillation. First, we adapt the GRPO algorithm with a novel technique called Selective Sample Replay (SSR) to address the vanishing advantages problem.