Structure-Aware Variational Learning of a Class of Generalized Diffusions

Learning the underlying potential energy of stochastic gradient systems from partial and noisy observations is a fundamental problem arising in physics, chemistry, and data-driven modeling. Classical approaches often rely on direct regression of governing equations or velocity fields, which can be sensitive to noise and external perturbations and may fail when observations are incomplete. In this work, we propose a structure-aware, energy-based learning framework for inferring unknown potential functions in generalized diffusion processes, grounded in the energetic variational approach. Starting from the energy-dissipation law associated with the Fokker-Planck equation, we construct loss functions based on the De Giorgi dissipation functional, which consistently couple the free energy and the dissipation mechanism of the system. This formulation avoids explicit enforcement of the governing partial differential equation and preserves the underlying variational structure of the dynamics. Through numerical experiments in one, two, and three dimensions, we demonstrate that the proposed energy-based loss exhibits enhanced robustness with respect to observation time, noise level, and the diversity and amount of available training data. These results highlight the effectiveness of energy-dissipation principles as a reliable foundation for learning stochastic diffusion dynamics from data.

How Creative Are Large Language Models in Generating Molecules?

Molecule generation requires satisfying multiple chemical and biological constraints while searching a large and structured chemical space. This makes it a non-binary problem, where effective models must identify non-obvious solutions under constraints while maintaining exploration to improve success by escaping local optima. From this perspective, creativity is a functional requirement in molecular generation rather than an aesthetic notion. Large language models (LLMs) can generate molecular representations directly from natural language prompts, but it remains unclear what type of creativity they exhibit in this setting and how it should be evaluated. In this work, we study the creative behavior of LLMs in molecular generation through a systematic empirical evaluation across physicochemical, ADMET, and biological activity tasks. We characterize creativity along two complementary dimensions, convergent creativity and divergent creativity, and analyze how different factors shape these behaviors. Our results indicate that LLMs exhibit distinct patterns of creative behavior in molecule generation, such as an increase in constraint satisfaction when additional constraints are imposed. Overall, our work is the first to reframe the abilities required for molecule generation as creativity, providing a systematic understanding of creativity in LLM-based molecular generation and clarifying the appropriate use of LLMs in molecular discovery pipelines.

VideoStir: Understanding Long Videos via Spatio-Temporally Structured and Intent-Aware RAG

Scaling multimodal large language models (MLLMs) to long videos is constrained by limited context windows. While retrieval-augmented generation (RAG) is a promising remedy by organizing query-relevant visual evidence into a compact context, most existing methods (i) flatten videos into independent segments, breaking their inherent spatio-temporal structure, and (ii) depend on explicit semantic matching, which can miss cues that are implicitly relevant to the query's intent. To overcome these limitations, we propose VideoStir, a structured and intent-aware long-video RAG framework. It firstly structures a video as a spatio-temporal graph at clip level, and then performs multi-hop retrieval to aggregate evidence across distant yet contextually related events. Furthermore, it introduces an MLLM-backed intent-relevance scorer that retrieves frames based on their alignment with the query's reasoning intent. To support this capability, we curate IR-600K, a large-scale dataset tailored for learning frame-query intent alignment. Experiments show that VideoStir is competitive with state-of-the-art baselines without relying on auxiliary information, highlighting the promise of shifting long-video RAG from flattened semantic matching to structured, intent-aware reasoning. Codes and checkpoints are available at Github.

Hierarchical, Interpretable, Label-Free Concept Bottleneck Model

Concept Bottleneck Models (CBMs) introduce interpretability to black-box deep learning models by predicting labels through human-understandable concepts. However, unlike humans, who identify objects at different levels of abstraction using both general and specific features, existing CBMs operate at a single semantic level in both concept and label space. We propose HIL-CBM, a Hierarchical Interpretable Label-Free Concept Bottleneck Model that extends CBMs into a hierarchical framework to enhance interpretability by more closely mirroring the human cognitive process. HIL-CBM enables classification and explanation across multiple semantic levels without requiring relational concept annotations. HIL-CBM aligns the abstraction level of concept-based explanations with that of model predictions, progressing from abstract to concrete. This is achieved by (i) introducing a gradient-based visual consistency loss that encourages abstraction layers to focus on similar spatial regions, and (ii) training dual classification heads, each operating on feature concepts at different abstraction levels. Experiments on benchmark datasets demonstrate that HIL-CBM outperforms state-of-the-art sparse CBMs in classification accuracy. Human evaluations further show that HIL-CBM provides more interpretable and accurate explanations, while maintaining a hierarchical and label-free approach to feature concepts.

Finding Distributed Object-Centric Properties in Self-Supervised Transformers

Self-supervised Vision Transformers (ViTs) like DINO show an emergent ability to discover objects, typically observed in [CLS] token attention maps of the final layer. However, these maps often contain spurious activations resulting in poor localization of objects. This is because the [CLS] token, trained on an image-level objective, summarizes the entire image instead of focusing on objects. This aggregation dilutes the object-centric information existing in the local, patch-level interactions. We analyze this by computing inter-patch similarity using patch-level attention components (query, key, and value) across all layers. We find that: (1) Object-centric properties are encoded in the similarity maps derived from all three components ($q, k, v$), unlike prior work that uses only key features or the [CLS] token. (2) This object-centric information is distributed across the network, not just confined to the final layer. Based on these insights, we introduce Object-DINO, a training-free method that extracts this distributed object-centric information. Object-DINO clusters attention heads across all layers based on the similarities of their patches and automatically identifies the object-centric cluster corresponding to all objects. We demonstrate Object-DINO's effectiveness on two applications: enhancing unsupervised object discovery (+3.6 to +12.4 CorLoc gains) and mitigating object hallucination in Multimodal Large Language Models by providing visual grounding. Our results demonstrate that using this distributed object-centric information improves downstream tasks without additional training.

HighlightBench: Benchmarking Markup-Driven Table Reasoning in Scientific Documents

Visual markups such as highlights, underlines, and bold text are common in table-centric documents. Although multimodal large language models (MLLMs) have made substantial progress in document understanding, their ability to treat such cues as explicit logical directives remains under-explored. More importantly, existing evaluations cannot distinguish whether a model fails to see the markup or fails to reason with it. This creates a key blind spot in assessing markup-conditioned behavior over tables. To address this gap, we introduce HighlightBench, a diagnostic benchmark for markup-driven table understanding that decomposes evaluation into five task families: Markup Grounding, Constrained Retrieval, Local Relations, Aggregation \& Comparison, and Consistency \& Missingness. We further provide a reference pipeline that makes intermediate decisions explicit, enabling reproducible baselines and finer-grained attribution of errors along the perception-to-execution chain. Experiments show that even strong models remain unstable when visual cues must be consistently aligned with symbolic reasoning under structured output constraints.

Anatomical Prior-Driven Framework for Autonomous Robotic Cardiac Ultrasound Standard View Acquisition

Cardiac ultrasound diagnosis is critical for cardiovascular disease assessment, but acquiring standard views remains highly operator-dependent. Existing medical segmentation models often yield anatomically inconsistent results in images with poor textural differentiation between distinct feature classes, while autonomous probe adjustment methods either rely on simplistic heuristic rules or black-box learning. To address these issues, our study proposed an anatomical prior (AP)-driven framework integrating cardiac structure segmentation and autonomous probe adjustment for standard view acquisition. A YOLO-based multi-class segmentation model augmented by a spatial-relation graph (SRG) module is designed to embed AP into the feature pyramid. Quantifiable anatomical features of standard views are extracted. Their priors are fitted to Gaussian distributions to construct probabilistic APs. The probe adjustment process of robotic ultrasound scanning is formalized as a reinforcement learning (RL) problem, with the RL state built from real-time anatomical features and the reward reflecting the AP matching. Experiments validate the efficacy of the framework. The SRG-YOLOv11s improves mAP50 by 11.3% and mIoU by 6.8% on the Special Case dataset, while the RL agent achieves a 92.5% success rate in simulation and 86.7% in phantom experiments.

Improving Diffusion Generalization with Weak-to-Strong Segmented Guidance

Diffusion models generate synthetic images through an iterative refinement process. However, the misalignment between the simulation-free objective and the iterative process often causes accumulated gradient error along the sampling trajectory, which leads to unsatisfactory results and a failure to generalize. Guidance techniques like Classifier Free Guidance (CFG) and AutoGuidance (AG) alleviate this by extrapolating between the main and inferior signal for stronger generalization. Despite empirical success, the effective operational regimes of prevalent guidance methods are still under-explored, leading to ambiguity when selecting the appropriate guidance method given a precondition. In this work, we first conduct synthetic comparisons to isolate and demonstrate the effective regime of guidance methods represented by CFG and AG from the perspective of weak-to-strong principle. Based on this, we propose a hybrid instantiation called SGG under the principle, taking the benefits of both. Furthermore, we demonstrate that the W2S principle along with SGG can be migrated into the training objective, improving the generalization ability of unguided diffusion models. We validate our approach with comprehensive experiments. At inference time, evaluations on SD3 and SD3.5 confirm that SGG outperforms existing training-free guidance variants. Training-time experiments on transformer architectures demonstrate the effective migration and performance gains in both conditional and unconditional settings. Code is available at https://github.com/851695e35/SGG.

Prism-$Δ$: Differential Subspace Steering for Prompt Highlighting in Large Language Models

Prompt highlighting steers a large language model to prioritize user-specified text spans during generation. A key challenge is extracting steering directions that capture the difference between relevant and irrelevant contexts, rather than shared structural patterns common to both. We propose PRISM-$Δ$ (Projection-based Relevance-Informed Steering Method), which decomposes the difference between positive and negative cross-covariance matrices to maximize discriminative energy while eliminating shared directions. Each attention head receives a continuous softplus importance weight, letting weak-but-useful heads contribute at reduced strength. The framework extends naturally to Value representations, capturing content-channel signal that Key-only methods leave unused. Across four benchmarks and five models, PRISM-$Δ$ matches or exceeds the best existing method on 19 of 20 configurations, with relative gains up to +10.6%, while halving the fluency cost of steering. PRISM-$Δ$ also scales to long-context retrieval, outperforming the best existing method by up to +4.8% relative gain. PRISM-$Δ$ is compatible with FlashAttention and adds negligible memory overhead.

Harmonizing Dense and Sparse Signals in Multi-turn RL: Dual-Horizon Credit Assignment for Industrial Sales Agents

Optimizing large language models for industrial sales requires balancing long-term commercial objectives (e.g., conversion rate) with immediate linguistic constraints such as fluency and compliance. Conventional reinforcement learning often merges these heterogeneous goals into a single reward, causing high-magnitude session-level rewards to overwhelm subtler turn-level signals, which leads to unstable training or reward hacking. To address this issue, we propose Dual-Horizon Credit Assignment (DuCA), a framework that disentangles optimization across time scales. Its core, Horizon-Independent Advantage Normalization (HIAN), separately normalizes advantages from turn-level and session-level rewards before fusion, ensuring balanced gradient contributions from both immediate and long-term objectives to the policy update. Extensive experiments with a high-fidelity user simulator show DuCA outperforms the state-of-the-art GRPO baseline, achieving a 6.82% relative improvement in conversion rate, reducing inter-sentence repetition by 82.28%, and lowering identity detection rate by 27.35%, indicating a substantial improvement for an industrial sales scenario that effectively balances the dual demands of strategic performance and naturalistic language generation.