Empowering large language models (LLMs) with chemical intelligence remains a challenge due to the scarcity of high-quality, domain-specific instruction-response datasets and the misalignment of existing synthetic data generation pipelines with the inherently hierarchical and rule-governed structure of chemical information. To address this, we propose ChemOrch, a framework that synthesizes chemically grounded instruction-response pairs through a two-stage process: task-controlled instruction generation and tool-aware response construction. ChemOrch enables controllable diversity and levels of difficulty for the generated tasks, and ensures response precision through tool planning & distillation, and tool-based self-repair mechanisms. The effectiveness of ChemOrch is evaluated based on: 1) the high quality of generated instruction data, demonstrating superior diversity and strong alignment with chemical constraints; 2) the reliable generation of evaluation tasks that more effectively reveal LLM weaknesses in chemistry; and 3) the significant improvement of LLM chemistry capabilities when the generated instruction data are used for fine-tuning. Our work thus represents a critical step toward scalable and verifiable chemical intelligence in LLMs.

Methods for split conformal prediction leverage calibration samples to transform any prediction rule into a set-prediction rule that complies with a target coverage probability. Existing methods provide remarkably strong performance guarantees with minimal computational costs. However, they require the use calibration samples composed by labeled examples different to those used for training. This requirement can be highly inconvenient, as it prevents the use of all labeled examples for training and may require acquiring additional labels solely for calibration. This paper presents an effective methodology for split conformal prediction with unsupervised calibration for classification tasks.

Achieving fine-grained control over subject identity and semantic attributes (pose, style, lighting) in text-to-image generation, particularly for multiple subjects, often undermines the editability and coherence of Diffusion Transformers (DiTs).

Large Language Models (LLMs) face significant limitations when applied to largescale graphs, struggling with context constraints and inflexible reasoning. We present GraphChain, a framework that enables LLMs to analyze complex graphs through dynamic sequences of specialized tools, mimicking human exploratory intelligence. Our approach introduces two key innovations: (1) Progressive Graph Distillation, a reinforcement learning mechanism that generates optimized tool sequences balancing task relevance with information compression, and (2) Structureaware Test-Time Adaptation, which efficiently tailors tool selection strategies to diverse graph topologies using spectral properties and lightweight adapters without costly retraining. Experiments show GraphChain significantly outperforms prior methods, enabling scalable and adaptive LLM-driven graph analysis.

Recent works have studied fair resource allocation in social settings, where fairness is judged by the impact of allocation decisions rather than more traditional minimum or maximum thresholds on the allocations themselves. Our work significantly adds to this literature by developing continuous resource allocation strategies that adhere to equality of impact, a generalization of equality of opportunity. We derive methods to maximize total welfare across groups subject to minimal violation of equality of impact, in settings where the outcomes of allocations are unknown but have a diminishing marginal effect. While focused on a two-group setting, our study addresses a broader class of welfare dynamics than explored in prior work.

Referring Image Segmentation (RIS) aims to segment the target object in an image given a natural language expression. While recent methods leverage pre-trained vision backbones and more training corpus to achieve impressive results, they predominantly focus on simple expressions--short, clear noun phrases like "red car" or "left girl". This simplification often reduces RIS to a key word/concept matching problem, limiting the model's ability to handle referential ambiguity in expressions. In this work, we identify two challenging real-world scenarios: object-distracting expressions, which involve multiple entities with contextual cues, and category-implicit expressions, where the object class is not explicitly stated. To address the challenges, we propose a novel framework, SaFiRe, which mimics the human two-phase cognitive process--first forming a global understanding, then refining it through detail-oriented inspection. This is naturally supported by Mamba's scan-then-update property, which aligns with our phased design and enables efficient multi-cycle refinement with linear complexity. We further introduce aRefCOCO, a new benchmark designed to evaluate RIS models under ambiguous referring expressions. Extensive experiments on both standard and proposed datasets demonstrate the superiority of SaFiRe over state-of-the-art baselines.

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Sequence schemas are abstract, reusable knowledge structures that facilitate rapid adaptation and generalization in novel sequential tasks. In both animals and humans, shaping is an efficient way to acquire such schemas, particularly in complex sequential tasks. As a form of curriculum learning, shaping works by progressively advancing from simple subtasks to integrated full sequences, and ultimately enabling generalization across different task variations. Despite the importance of schemas in cognition and shaping in schema acquisition, the underlying neural dynamics at play remain poorly understood. To explore this, we train recurrent neural networks on an odor-sequence task using a shaping protocol inspired by well-established paradigms in experimental neuroscience. Our model provides the first systematic reproduction of key features of schema learning observed in the orbitofrontal cortex, including rapid adaptation to novel tasks, structured neural representation geometry, and progressive dimensionality compression during learning. Crucially, analysis of the trained RNN reveals that the learned schema is implemented through sequence attractors. These attractor dynamics emerge gradually through the shaping process: starting with isolated discrete attractors in simple tasks, evolving into linked sequences, and eventually abstracting into generalizable attractors that capture shared task structure. Moreover, applying our method to a keyword spotting task shows that shaping facilitates the rapid development of sequence attractor schemas, leading to enhanced learning efficiency.

Off-policy evaluation (OPE) estimates the performance of a target policy using offline data collected from a behavior policy, and is crucial in domains such as robotics or healthcare where direct interaction with the environment is costly or unsafe. Existing OPE methods are ineffective for high-dimensional, long-horizon problems, due to exponential blow-ups in variance from importance weighting or compounding errors from learned dynamics models. To address these challenges, we propose STITCH-OPE, a model-based generative framework that leverages denoising diffusion for long-horizon OPE in high-dimensional state and action spaces. Starting with a diffusion model pre-trained on the behavior data, STITCHOPE generates synthetic trajectories from the target policy by guiding the denoising process using the score function of the target policy. STITCH-OPE proposes two technical innovations that make it advantageous for OPE: (1) prevents overregularization by subtracting the score of the behavior policy during guidance, and (2) generates long-horizon trajectories by stitching partial trajectories together end-to-end. We provide a theoretical guarantee that under mild assumptions, these modifications result in an exponential reduction in variance versus long-horizon trajectory diffusion.

Vision Transformers (ViTs) are essential in computer vision but are computationally intensive, too. Model quantization, particularly to low bit-widths like 4-bit, aims to alleviate this difficulty, yet existing Post-Training Quantization (PTQ) and Quantization-Aware Training (QAT) methods exhibit significant limitations. PTQ often incurs substantial accuracy drop, while QAT achieves high accuracy but suffers from prohibitive computational costs, limited generalization to downstream tasks, training instability, and lack of open-source codebase. To address these challenges, this paper introduces General, Practical, and Lightning Quantization (GPLQ), a novel framework designed for efficient and effective ViT quantization. GPLQ is founded on two key empirical insights: the paramount importance of activation quantization and the necessity of preserving the model's original optimization "basin" to maintain generalization. Consequently, GPLQ employs a sequential "activation-first, weights-later" strategy. Stage 1 keeps weights in FP32 while quantizing activations with a feature mimicking loss in only 1 epoch to keep it in the same "basin", thereby preserving generalization.