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MolVision: Molecular Property Prediction with Vision Language Models

Neural Information Processing Systems

Molecular property prediction is a fundamental task in computational chemistry with critical applications in drug discovery and materials science. While recent works have explored Large Language Models (LLMs) for this task, they primarily rely on textual molecular representations such as SMILES/SELFIES, which can be ambiguous and structurally less informative. In this work, we introduce MolVision, a novel approach that leverages Vision-Language Models (VLMs) by integrating both molecular structure as images and textual descriptions to enhance property prediction. We construct a benchmark spanning ten diverse datasets, covering classification, regression and description tasks. Evaluating nine different VLMs in zero-shot, few-shot, and fine-tuned settings, we find that visual information improves prediction performance, particularly when combined with efficient fine-tuning strategies such as LoRA. Our results reveal that while visual information alone is insufficient, multimodal fusion significantly enhances generalization across molecular properties. Adaptation of vision encoder for molecular images in conjunction with LoRA further improves the performance.


OpenAI Launches Full-Scale Effort to Patch Open-Source Bugs as It Takes on Anthropic's Mythos

WIRED

OpenAI Launches Full-Scale Effort to Patch Open-Source Bugs as It Takes on Anthropic's Mythos Amid concerns about AI models' cybersecurity capabilities, OpenAI revealed an improved version of GPT-5.5-Cyber and its "Patch the Planet" initiative to fix open-source software bugs. As fears about AI hacking capabilities grow, OpenAI on Monday made a slew of cybersecurity-focused announcements, including an improved version of its limited-access security-specialized model GPT-5.5-Cyber, As advances across the AI industry leave critical open-source projects at increasing risk of falling behind, though, the company also said on Monday that it is launching an effort known as Patch the Planet, founded with the prominent research-focused security firm Trail of Bits and in collaboration with vulnerability management firms HackerOne and Calif. The project has already begun its work offering free security consulting services to open source maintainers to not only help them find and patch vulnerabilities, but also support them in strengthening their code bases and incorporating AI security tools into their development process. The idea is to give individualized support to as many open-source projects as possible to improve both their current security and long-term resilience in a way that will actually be sustainable.


Vocabulary In-Context Learning in Transformers: Benefits of Positional Encoding

Neural Information Processing Systems

Numerous studies have demonstrated that the Transformer architecture possesses the capability for in-context learning (ICL). In scenarios involving function approximation, context can serve as a control parameter for the model, endowing it with the universal approximation property (UAP). In practice, context is represented by tokens from a finite set, referred to as a vocabulary, which is the case considered in this paper, i.e., vocabulary in-context learning (VICL). We demonstrate that VICL in single-layer Transformers, without positional encoding, does not possess the UAP; however, it is possible to achieve the UAP when positional encoding is included. Several sufficient conditions for the positional encoding are provided. Our findings reveal the benefits of positional encoding from an approximation theory perspective in the context of ICL.


c42c8d51556fabb4b57fc86d3d3d0d09-Paper-Datasets_and_Benchmarks_Track.pdf

Neural Information Processing Systems

QuestBench: acquire inf Can ormation LLMs ask in reasoning the right tasks? question to Lar ingly ge being language applied models to reasoning (LLMs) tasks are increassuch as math ning/coding tions typically [15, 34 [ , 18 46 assume , ], 59 logic , 63 all , 6 [ necessary 70 , 10 , 12 ]. Users orld scenarios may omit often crucial violate details this in in such en math cas vironme es, problems, LLMs nts with need and partial the robots ability observ might to proacti ability operate v .


Leveraging semantic similarity for experimentation with AI-generated treatments

Neural Information Processing Systems

Large Language Models (LLMs) enable a new form of digital experimentation where treatments combine human and model-generated content in increasingly sophisticated ways. The main methodological challenge in this setting is representing these high-dimensional treatments without losing their semantic meaning or rendering analysis intractable. Here we address this problem by focusing on learning low-dimensional representations that capture the underlying structure of such treatments. These representations enable downstream applications such as guiding generative models to produce meaningful treatment variants and facilitating adaptive assignment in online experiments. We propose double kernel representation learning, which models the causal effect through the inner product of kernel-based representations of treatments and user covariates. We develop an alternating-minimization algorithm that learns these representations efficiently from data and provide convergence guarantees under a low-rank factor model. As an application of this framework, we introduce an adaptive design strategy for online experimentation and demonstrate the method's effectiveness through numerical experiments.


From Forecasting to Planning: Policy World Model for Collaborative State-Action Prediction

Neural Information Processing Systems

Despite remarkable progress in driving world models, their potential for autonomous systems remains largely untapped: the world models are mostly learned for world simulation and decoupled from trajectory planning. While recent efforts aim to unify world modeling and planning in a single framework, the synergistic facilitation mechanism of world modeling for planning still requires further exploration. In this work, we introduce a new driving paradigm named Policy World Model (PWM), which not only integrates world modeling and trajectory planning within a unified architecture, but is also able to benefit planning using the learned world knowledge through the proposed action-free future state forecasting scheme. Through collaborative state-action prediction, PWM can mimic the human-like anticipatory perception, yielding more reliable planning performance. To facilitate the efficiency of video forecasting, we further introduce a parallel token generation mechanism, equipped with a context-guided tokenizer and an adaptive dynamic focal loss. Despite utilizing only front camera input, our method matches or exceeds state-of-the-art approaches that rely on multi-view and multi-modal inputs.


Representation-Level Counterfactual Calibration for Debiased Zero-Shot Recognition

Neural Information Processing Systems

Object-context shortcuts remain a persistent challenge in vision-language models, undermining zero-shot reliability when test-time scenes differ from familiar training co-occurrences. We recast this issue as a causal inference problem and ask: Would the prediction remain if the object appeared in a different environment? To answer this at inference time, we estimate object and background expectations within CLIP's representation space, and synthesize counterfactual embeddings by recombining object features with diverse alternative contexts sampled from external datasets, batch neighbors, or text-derived descriptions. By estimating the Total Direct Effect and simulating intervention, we further subtract background-only activation, preserving beneficial object-context interactions while mitigating hallucinated scores. Without retraining or prompt design, our method substantially improves both worst-group and average accuracy on context-sensitive benchmarks, establishing a new zero-shot state of the art. Beyond performance, our framework provides a lightweight representation-level counterfactual approach, offering a practical causal avenue for debiased and reliable multimodal reasoning. The implementation is available at https://github.com/peipeng98.


c398086709acb9938fb8c4e0868e1643-Paper-Datasets_and_Benchmarks_Track.pdf

Neural Information Processing Systems

The emergence of multimodal large language models (MLLMs) has driven breakthroughs in egocentric vision applications. These applications necessitate persistent, context-aware understanding of objects, as users interact with tools in dynamic and cluttered environments. However, existing embodied benchmarks primarily focus on static scene exploration, emphasizing object's appearance and spatial attributes while neglecting the assessment of dynamic changes arising from users' interactions. To address this gap, we introduce EOC-Bench, an innovative benchmark designed to systematically evaluate object-centric embodied cognition in dynamic egocentric scenarios. Specially, EOC-Benchfeatures 3,277 meticulously annotated QA pairs categorized into three temporal categories: Past, Present, and Future, covering 11 fine-grained evaluation dimensions and 3 visual object referencing types. To ensure thorough assessment, we develop a mixed-format human-inthe-loop annotation framework with four types of questions and design a novel multi-scale temporal accuracy metric for open-ended temporal evaluation. Based on EOC-Bench, we conduct comprehensive evaluations of various proprietary, open-source, and object-level MLLMs. EOC-Bench serves as a crucial tool for advancing the embodied object cognitive capabilities of MLLMs, establishing a robust foundation for developing reliable core models for embodied systems.


SPMDM: Enhancing Masked Diffusion Models through Simplifying Sampling Path

Neural Information Processing Systems

Masked diffusion models (MDMs) address these issues by enabling controllable, any-order, and parallel generation but encounter training difficulties as token prediction complexity varies with unmasked token positions. This work identifies two key characteristics of efficient MDM sampling paths: prioritizing tokens near unmasked ones and generating subsequence earlier in reasoning. We propose the Simple Path Masked Diffusion Model (SPMDM), which partitions sequences into fixed-length, non-overlapping subsequences and applies varying noise scales to learn token-level and cross-subsequence dependencies.


Revisiting Reinforcement Learning for LLM Reasoning from ACross-Domain Perspective

Neural Information Processing Systems

Reinforcement learning (RL) has shown promise in enhancing large language model (LLM) reasoning, yet progress towards broader capabilities is limited by the availability of high-quality, multi-domain datasets. This work introduces GURU, a 92KRL-for-reasoning dataset designed to address this gap, covering six reasoning domains: Math, Code, Science, Logic, Simulation, and Tabular, each with corresponding verifiers. We build GURU via a careful data-curation pipeline, including sourcing, deduplication, reward design, and domain-specific and difficulty-based filtering. With GURU, we present a systematic investigation of cross-domain RL generalization, and reveal several key aspects affecting crossdomain transferability. We further train two models GURU-7B and GURU-32B purely with RL on our curated data and observe largely improved performance over leading open RL reasoning model baselines, with gains of 7.3% and 7.8% respectively on an extensive 17-task, six-domain evaluation suite. We are releasing our dataset, code, and evaluation suite to the community, aiming to support further research and development of more general RL-enhanced reasoning models.