Do LLMs Truly Generalize in the Molecular Domain? A Perturbation-Based Analysis

Large Language Models (LLMs) have recently shown promise in molecular discovery, yet a gap remains between their probabilistic nature over discrete sequential tokens and the rigid topological constraints of chemical space. This raises the question of whether molecular LLMs can generalize beyond the local neighborhoods induced by their sequence-based representations. To systematically investigate this question, we introduce a Molecular Perturbation framework that generates syntax-valid structural variants of training molecules under controlled Graph Edit Distance (GED) to probe the manifold regularity of molecular LLMs. Our analysis shows that even a single edit can cause substantial performance drops on common molecular tasks, revealing a narrow local trust region and fragile sensitivity to structural changes. Since similar molecules tend to exhibit similar properties, In-Context Tuning (ICT), which anchors predictions on structurally similar molecules, offers a natural way to mitigate such fragility. Our experiments also examine whether ICT confers robustness under controlled structural perturbations, and the results suggest that it can partially expand the local trust region and offer a promising direction for stabilizing molecular LLMs against structural variation.

Social Structure Matters in 3D Human-Human Interaction Generation

Although text-to-motion generation has achieved strong progress in synthesizing realistic single-person motions from language, extending it to text-driven 3D human-human interaction (HHI) remains non-trivial, as HHI requires modeling the underlying \textbf{social structure} that governs phase progression, actor roles, and inter-actor coordination. In this paper, we formulate HHI generation as a social structure modeling and grounding problem: the model must first infer how an interaction unfolds and how the two actors coordinate their roles, and then realize this structure as continuous, physically plausible, and partner-aware 3D motion. To study how such structure should be modeled, we first examine the capability boundary of large language models (LLMs) for HHI generation. Our analysis shows that LLMs can \textit{think} by recovering phase decompositions and partner-aware roles, but cannot directly \textit{move}, as they fail to generate dynamic, physically plausible, and interaction-aware motion. This motivates our planner-executor paradigm, \textbf{Think with LLM, Move with Motion Skill}. The LLM planner converts implicit interaction semantics into motion-aligned social supervision by decomposing interactions into phases, assigning partner-aware actor roles, and aligning them with motion sequence. The motion executor then grounds the planned social structure into coordinated two-person motion by adapting a pretrained solo motion model with LoRA, previous-phase self-conditioning, and ego-relative partner conditioning. Together, our Solo-to-Social framework bridges social organization and motion realization, producing 3D HHI with improved phase consistency, role alignment, and partner-aware coordination.

Unified Energy for Invariant and Independent Decoding in Diffusion Language Models

Diffusion Language Models (DLMs) enable parallel text generation by iteratively denoising a full sequence, offering attractive flexibility compared to auto-regressive (AR) decoding. However, existing methods fail to fully capture token relationships, leading to a performance gap relative to AR baselines, especially as the degree of parallelism increases. In this paper, we give a systematic analysis of the gap, identifying three key factors: (i) model capacity, (ii) dependency, and (iii) invariance. To address these issues, we first propose an invariant energy (Inv-E) together with an effective sampling-based estimator to handle the invariance issue. By further combining with the independent energy (Ind-E), we obtain a unified energy (Uni-E), that accounts for all these factors. Uni-E enjoys a unique advantage: it can be computed exactly without sampling-based partition estimation. Besides, Uni-E is model agnostic and can therefore be scaled to models of arbitrary size. We further prove that Uni-E can correct the distribution shift caused by dependency and invariance. Extensive experiments across Diffusion Language Models (DLMs) and Diffusion Large Language Models (DLLMs) demonstrate the effectiveness of the proposed Uni-E.

MolViBench: Evaluating LLMs on Molecular Vibe Coding

Molecular Vibe Coding, a paradigm where chemists interact with LLMs to generate executable programs for molecular tasks, has emerged as a flexible alternative to chemical agents with predefined tools, enabling chemists to express arbitrarily complex, customized workflows. Unlike general coding tasks, molecular coding imposes a distinctive challenge that LLMs should jointly equip programming, molecular understanding, and domain-specific reasoning capabilities. However, existing benchmarks remain disconnected. General code generation benchmarks such as HumanEval and SWE-bench require no chemistry knowledge, while chemistry-focused benchmarks such as S^2-Bench and ChemCoTBench evaluate knowledge recall or property prediction rather than executable code generation. To bridge this gap, we introduce MolViBench, the first benchmark tailored for Molecular Vibe Coding. MolViBench comprises 358 curated tasks across five cognitive levels, ranging from single-API recall to end-to-end virtual screening pipeline design, spanning 12 real-world drug discovery workflows. To rigorously assess generated code, we also propose a multi-layered evaluation framework that combines type-aware output comparison and AST-based API-semantic fallback analysis, which jointly measures executability and chemical correctness. We systematically evaluate 9 frontier coding LLMs and compare three real-world Molecular Vibe Coding paradigms, providing a practical and fine-grained testbed for diagnosing LLMs' coding capabilities in AI-accelerated molecular discovery.

StoryBlender: Inter-Shot Consistent and Editable 3D Storyboard with Spatial-temporal Dynamics

Storyboarding is a core skill in visual storytelling for film, animation, and games. However, automating this process requires a system to achieve two properties that current approaches rarely satisfy simultaneously: inter-shot consistency and explicit editability. While 2D diffusion-based generators produce vivid imagery, they often suffer from identity drift along with limited geometric control; conversely, traditional 3D animation workflows are consistent and editable but require expert-heavy, labor-intensive authoring. We present StoryBlender, a grounded 3D storyboard generation framework governed by a Story-centric Reflection Scheme. At its core, we propose the StoryBlender system, which is built on a three-stage pipeline: (1) Semantic-Spatial Grounding, to construct a continuity memory graph to decouple global assets from shot-specific variables for long-horizon consistency; (2) Canonical Asset Materialization, to instantiate entities in a unified coordinate space to maintain visual identity; and (3) Spatial-Temporal Dynamics, to achieve layout design and cinematic evolution through visual metrics. By orchestrating multiple agents in a hierarchical manner within a verification loop, StoryBlender iteratively self-corrects spatial hallucinations via engine-verified feedback. The resulting native 3D scenes support direct, precise editing of cameras and visual assets while preserving unwavering multi-shot continuity. Experiments demonstrate that StoryBlender significantly improves consistency and editability over both diffusion-based and 3D-grounded baselines. Code, data, and demonstration video will be available on https://engineeringai-lab.github.io/StoryBlender/

Beyond the Dirac Delta: Mitigating Diversity Collapse in Reinforcement Fine-Tuning for Versatile Image Generation

Reinforcement learning (RL) has emerged as a powerful paradigm for fine-tuning large-scale generative models, such as diffusion and flow models, to align with complex human preferences and user-specified tasks. A fundamental limitation remains \textit{the curse of diversity collapse}, where the objective formulation and optimization landscape inherently collapse the policy to a Dirac delta distribution. To address this challenge, we propose \textbf{DRIFT} (\textbf{D}ive\textbf{R}sity-\textbf{I}ncentivized Reinforcement \textbf{F}ine-\textbf{T}uning for Versatile Image Generation), an innovative framework that systematically incentivizes output diversity throughout the on-policy fine-tuning process, reconciling strong task alignment with high generation diversity to enhance versatility essential for applications that demand diverse candidate generations. We approach the problem across three representative perspectives: i) \textbf{sampling} a reward-concentrated subset that filters out reward outliers to prevent premature collapse; ii) \textbf{prompting} with stochastic variations to expand the conditioning space, and iii) \textbf{optimization} of the intra-group diversity with a potential-based reward shaping mechanism. Experimental results show that DRIFT achieves superior Pareto dominance regarding task alignment and generation diversity, yielding a $ 9.08\%\!\sim\! 43.46\%$ increase in diversity at equivalent alignment levels and a $ 59.65\% \!\sim\! 65.86\%$ increase in alignment at equivalent levels of diversity.

Energy-Guided Flow Matching Enables Few-Step Conformer Generation and Ground-State Identification

Generating low-energy conformer ensembles and identifying ground-state conformations from molecular graphs remain computationally demanding with physics-based pipelines. Current learning-based approaches often suffer from a fragmented paradigm: generative models capture diversity but lack reliable energy calibration, whereas deterministic predictors target a single structure and fail to represent ensemble variability. Here we present EnFlow, a unified framework that couples flow matching (FM) with an explicitly learned energy model through an energy-guided sampling scheme defined along a non-Gaussian FM path. By incorporating energy-gradient guidance during sampling, our method steers trajectories toward lower-energy regions, substantially improving conformational fidelity, particularly in the few-step regime. The learned energy function further enables efficient energy-based ranking of generated ensembles for accurate ground-state identification. Extensive experiments on GEOM-QM9 and GEOM-Drugs demonstrate that EnFlow simultaneously improves generation metrics with 1--2 ODE-steps and reduces ground-state prediction errors compared with state-of-the-art methods.

Think Consistently, Reason Efficiently: Energy-Based Calibration for Implicit Chain-of-Thought

Large Language Models (LLMs) have demonstrated strong reasoning capabilities through \emph{Chain-of-Thought} (CoT) prompting, which enables step-by-step intermediate reasoning. However, explicit CoT methods rely on discrete token-level reasoning processes that are prone to error propagation and limited by vocabulary expressiveness, often resulting in rigid and inconsistent reasoning trajectories. Recent research has explored implicit or continuous reasoning in latent spaces, allowing models to perform internal reasoning before generating explicit output. Although such approaches alleviate some limitations of discrete CoT, they generally lack explicit mechanisms to enforce consistency among reasoning steps, leading to divergent reasoning paths and unstable outcomes. To address this issue, we propose EBM-CoT, an Energy-Based Chain-of-Thought Calibration framework that refines latent thought representations through an energy-based model (EBM). Our method dynamically adjusts latent reasoning trajectories toward lower-energy, high-consistency regions in the embedding space, improving both reasoning accuracy and consistency without modifying the base language model. Extensive experiments across mathematical, commonsense, and symbolic reasoning benchmarks demonstrate that the proposed framework significantly enhances the consistency and efficiency of multi-step reasoning in LLMs.

Right Question is Already Half the Answer: Fully Unsupervised LLM Reasoning Incentivization

While large language models (LLMs) have demonstrated exceptional capabilities in challenging tasks such as mathematical reasoning, existing methods to enhance reasoning ability predominantly rely on supervised fine-tuning (SFT) followed by reinforcement learning (RL) on reasoning-specific data after pre-training. However, these approaches critically depend on external supervisions--such as human labelled reasoning traces, verified golden answers, or pre-trained reward models--which limits scalability and practical applicability. In this work, we propose Entropy Minimized Policy Optimization (EMPO), which makes an early attempt at fully unsupervised LLM reasoning incentivization. EMPO does not require any supervised information for incentivizing reasoning capabilities (i.e., neither verifiable reasoning traces, problems with golden answers, nor additional pre-trained reward models). By continuously minimizing the predictive entropy of LLMs on unlabeled user queries in a latent semantic space, EMPO enables purely self-supervised evolution of reasoning capabilities with strong flexibility and practicality. Our experiments demonstrate competitive performance of EMPO on both mathematical reasoning and free-form commonsense reasoning tasks. Specifically, without any supervised signals, EMPO boosts the accuracy of Qwen2.5-Math-7B Base from 30.7\% to 48.1\% on mathematical benchmarks and improves truthfulness accuracy of Qwen2.5-7B Instruct from 87.16\% to 97.25\% on TruthfulQA.

InversionGNN: A Dual Path Network for Multi-Property Molecular Optimization

Exploring chemical space to find novel molecules that simultaneously satisfy multiple properties is crucial in drug discovery. However, existing methods often struggle with trading off multiple properties due to the conflicting or correlated nature of chemical properties. To tackle this issue, we introduce InversionGNN framework, an effective yet sample-efficient dual-path graph neural network (GNN) for multi-objective drug discovery. In the direct prediction path of InversionGNN, we train the model for multi-property prediction to acquire knowledge of the optimal combination of functional groups. Then the learned chemical knowledge helps the inversion generation path to generate molecules with required properties. In order to decode the complex knowledge of multiple properties in the inversion path, we propose a gradient-based Pareto search method to balance conflicting properties and generate Pareto optimal molecules. Additionally, InversionGNN is able to search the full Pareto front approximately in discrete chemical space. Comprehensive experimental evaluations show that InversionGNN is both effective and sample-efficient in various discrete multi-objective settings including drug discovery.