CauScientist: Teaching LLMs to Respect Data for Causal Discovery

Causal discovery is fundamental to scientific understanding and reliable decision-making. Existing approaches face critical limitations: purely data-driven methods suffer from statistical indistinguishability and modeling assumptions, while recent LLM-based methods either ignore statistical evidence or incorporate unverified priors that can mislead result. To this end, we propose CauScientist, a collaborative framework that synergizes LLMs as hypothesis-generating "data scientists" with probabilistic statistics as rigorous "verifiers". CauScientist employs hybrid initialization to select superior starting graphs, iteratively refines structures through LLM-proposed modifications validated by statistical criteria, and maintains error memory to guide efficient search space. Experiments demonstrate that CauScientist substantially outperforms purely data-driven baselines, achieving up to 53.8% F1 score improvement and enhancing recall from 35.0% to 100.0%. Notably, while standalone LLM performance degrades with graph complexity, CauScientist reduces structural hamming distance (SHD) by 44.0% compared to Qwen3-32B on 37-node graphs. Our project page is at https://github.com/OpenCausaLab/CauScientist.

MPM-LLM4DSE: Reaching the Pareto Frontier in HLS with Multimodal Learning and LLM-Driven Exploration

High-Level Synthesis (HLS) design space exploration (DSE) seeks Pareto-optimal designs within expansive pragma configuration spaces. To accelerate HLS DSE, graph neural networks (GNNs) are commonly employed as surrogates for HLS tools to predict quality of results (QoR) metrics, while multi-objective optimization algorithms expedite the exploration. However, GNN-based prediction methods may not fully capture the rich semantic features inherent in behavioral descriptions, and conventional multi-objective optimization algorithms often do not explicitly account for the domain-specific knowledge regarding how pragma directives influence QoR. To address these limitations, this paper proposes the MPM-LLM4DSE framework, which incorporates a multimodal prediction model (MPM) that simultaneously fuses features from behavioral descriptions and control and data flow graphs. Furthermore, the framework employs a large language model (LLM) as an optimizer, accompanied by a tailored prompt engineering methodology. This methodology incorporates pragma impact analysis on QoR to guide the LLM in generating high-quality configurations (LLM4DSE). Experimental results demonstrate that our multimodal predictive model significantly outperforms state-of-the-art work ProgSG by up to 10.25$\times$. Furthermore, in DSE tasks, the proposed LLM4DSE achieves an average performance gain of 39.90\% over prior methods, validating the effectiveness of our prompting methodology. Code and models are available at https://github.com/wslcccc/MPM-LLM4DSE.

A Navigational Approach for Comprehensive RAG via Traversal over Proposition Graphs

Standard RAG pipelines based on chunking excel at simple factual retrieval but fail on complex multi-hop queries due to a lack of structural connectivity. Conversely, initial strategies that interleave retrieval with reasoning often lack global corpus awareness, while Knowledge Graph (KG)-based RAG performs strongly on complex multi-hop tasks but suffers on fact-oriented single-hop queries. To bridge this gap, we propose a novel RAG framework: ToPG (Traversal over Proposition Graphs). ToPG models its knowledge base as a heterogeneous graph of propositions, entities, and passages, effectively combining the granular fact density of propositions with graph connectivity. We leverage this structure using iterative Suggestion-Selection cycles, where the Suggestion phase enables a query-aware traversal of the graph, and the Selection phase provides LLM feedback to prune irrelevant propositions and seed the next iteration. Evaluated on three distinct QA tasks (Simple, Complex, and Abstract QA), ToPG demonstrates strong performance across both accuracy- and quality-based metrics. Overall, ToPG shows that query-aware graph traversal combined with factual granularity is a critical component for efficient structured RAG systems. ToPG is available at https://github.com/idiap/ToPG.

Efficient Adaptive Rejection Sampling for Accelerating Speculative Decoding in Large Language Models

Speculative Decoding is a prominent technique for accelerating the autoregressive inference of large language models (LLMs) by employing a fast draft model to propose candidate token sequences and a large target model to verify them in parallel. However, its core component -- the rejection sampling mechanism -- relies on a fixed, context-independent random threshold. This leads to a significant "random rejection" problem in high-uncertainty generation scenarios, where plausible candidate tokens are frequently rejected due to random chance, undermining inference efficiency. This paper introduces Efficient Adaptive Rejection Sampling (EARS), a novel method that dynamically adjusts the acceptance threshold by incorporating the target model's own predictive uncertainty, measured as 1 - max(P_target). By introducing a tolerance term proportional to this uncertainty, EARS intelligently relaxes the acceptance criterion when the model is uncertain, effectively reducing random rejections while maintaining strict standards when the model is confident. Experiments on creative writing and open-domain QA tasks demonstrate that EARS significantly enhances the efficiency of speculative decoding, achieving up to an 18.12% increase in throughput with a negligible 0.84% accuracy drop on the GSM8K benchmark. The method requires no modifications to model architectures and can be seamlessly integrated into existing speculative decoding frameworks.

DEPO: Dual-Efficiency Preference Optimization for LLM Agents

Recent advances in large language models (LLMs) have greatly improved their reasoning and decision-making abilities when deployed as agents. Richer reasoning, however, often comes at the cost of longer chain of thought (CoT), hampering interaction efficiency in real-world scenarios. Nevertheless, there still lacks systematic definition of LLM agent efficiency, hindering targeted improvements. To this end, we introduce dual-efficiency, comprising (i) step-level efficiency, which minimizes tokens per step, and (ii) trajectory-level efficiency, which minimizes the number of steps to complete a task. Building on this definition, we propose DEPO, a dual-efficiency preference optimization method that jointly rewards succinct responses and fewer action steps. Experiments on WebShop and BabyAI show that DEPO cuts token usage by up to 60.9% and steps by up to 26.9%, while achieving up to a 29.3% improvement in performance. DEPO also generalizes to three out-of-domain math benchmarks and retains its efficiency gains when trained on only 25% of the data. Our project page is at https://opencausalab.github.io/DEPO.

Full-Atom Peptide Design via Riemannian-Euclidean Bayesian Flow Networks

Diffusion and flow matching models have recently emerged as promising approaches for peptide binder design. Despite their progress, these models still face two major challenges. First, categorical sampling of discrete residue types collapses their continuous parameters into onehot assignments, while continuous variables (e.g., atom positions) evolve smoothly throughout the generation process. This mismatch disrupts the update dynamics and results in suboptimal performance. Second, current models assume unimodal distributions for side-chain torsion angles, which conflicts with the inherently multimodal nature of side chain rotameric states and limits prediction accuracy. To address these limitations, we introduce PepBFN, the first Bayesian flow network for full atom peptide design that directly models parameter distributions in fully continuous space. Specifically, PepBFN models discrete residue types by learning their continuous parameter distributions, enabling joint and smooth Bayesian updates with other continuous structural parameters. It further employs a novel Gaussian mixture based Bayesian flow to capture the multimodal side chain rotameric states and a Matrix Fisher based Riemannian flow to directly model residue orientations on the $\mathrm{SO}(3)$ manifold. Together, these parameter distributions are progressively refined via Bayesian updates, yielding smooth and coherent peptide generation. Experiments on side chain packing, reverse folding, and binder design tasks demonstrate the strong potential of PepBFN in computational peptide design.

HPCAgentTester: A Multi-Agent LLM Approach for Enhanced HPC Unit Test Generation

Unit testing in High-Performance Computing (HPC) is critical but challenged by parallelism, complex algorithms, and diverse hardware. Traditional methods often fail to address non-deterministic behavior and synchronization issues in HPC applications. This paper introduces HPCAgentTester, a novel multi-agent Large Language Model (LLM) framework designed to automate and enhance unit test generation for HPC software utilizing OpenMP and MPI. HPCAgentTester employs a unique collaborative workflow where specialized LLM agents (Recipe Agent and Test Agent) iteratively generate and refine test cases through a critique loop. This architecture enables the generation of context-aware unit tests that specifically target parallel execution constructs, complex communication patterns, and hierarchical parallelism. We demonstrate HPCAgentTester's ability to produce compilable and functionally correct tests for OpenMP and MPI primitives, effectively identifying subtle bugs that are often missed by conventional techniques. Our evaluation shows that HPCAgentTester significantly improves test compilation rates and correctness compared to standalone LLMs, offering a more robust and scalable solution for ensuring the reliability of parallel software systems.

Text to Sketch Generation with Multi-Styles

Recent advances in vision-language models have facilitated progress in sketch generation. However, existing specialized methods primarily focus on generic synthesis and lack mechanisms for precise control over sketch styles. In this work, we propose a training-free framework based on diffusion models that enables explicit style guidance via textual prompts and referenced style sketches. Unlike previous style transfer methods that overwrite key and value matrices in self-attention, we incorporate the reference features as auxiliary information with linear smoothing and leverage a style-content guidance mechanism. This design effectively reduces content leakage from reference sketches and enhances synthesis quality, especially in cases with low structural similarity between reference and target sketches. Furthermore, we extend our framework to support controllable multi-style generation by integrating features from multiple reference sketches, coordinated via a joint AdaIN module. Extensive experiments demonstrate that our approach achieves high-quality sketch generation with accurate style alignment and improved flexibility in style control. The official implementation of M3S is available at https://github.com/CMACH508/M3S.

Expertise need not monopolize: Action-Specialized Mixture of Experts for Vision-Language-Action Learning

Vision-Language-Action (VLA) models are experiencing rapid development and demonstrating promising capabilities in robotic manipulation tasks. However, scaling up VLA models presents several critical challenges: (1) Training new VLA models from scratch demands substantial computational resources and extensive datasets. Given the current scarcity of robot data, it becomes particularly valuable to fully leverage well-pretrained VLA model weights during the scaling process. (2) Real-time control requires carefully balancing model capacity with computational efficiency. To address these challenges, We propose AdaMoE, a Mixture-of-Experts (MoE) architecture that inherits pretrained weights from dense VLA models, and scales up the action expert by substituting the feedforward layers into sparsely activated MoE layers. AdaMoE employs a decoupling technique that decouples expert selection from expert weighting through an independent scale adapter working alongside the traditional router. This enables experts to be selected based on task relevance while contributing with independently controlled weights, allowing collaborative expert utilization rather than winner-takes-all dynamics. Our approach demonstrates that expertise need not monopolize. Instead, through collaborative expert utilization, we can achieve superior performance while maintaining computational efficiency. AdaMoE consistently outperforms the baseline model across key benchmarks, delivering performance gains of 1.8% on LIBERO and 9.3% on RoboTwin. Most importantly, a substantial 21.5% improvement in real-world experiments validates its practical effectiveness for robotic manipulation tasks.

LGE-Guided Cross-Modality Contrastive Learning for Gadolinium-Free Cardiomyopathy Screening in Cine CMR

Cardiomyopathy, a principal contributor to heart failure and sudden cardiac mortality, demands precise early screening. Cardiac Magnetic Resonance (CMR), recognized as the diagnostic 'gold standard' through multiparametric protocols, holds the potential to serve as an accurate screening tool. However, its reliance on gadolinium contrast and labor-intensive interpretation hinders population-scale deployment. We propose CC-CMR, a Contrastive Learning and Cross-Modal alignment framework for gadolinium-free cardiomyopathy screening using cine CMR sequences. By aligning the latent spaces of cine CMR and Late Gadolinium Enhancement (LGE) sequences, our model encodes fibrosis-specific pathology into cine CMR embeddings. A Feature Interaction Module concurrently optimizes diagnostic precision and cross-modal feature congruence, augmented by an uncertainty-guided adaptive training mechanism that dynamically calibrates task-specific objectives to ensure model generalizability. Evaluated on multi-center data from 231 subjects, CC-CMR achieves accuracy of 0.943 (95% CI: 0.886-0.986), outperforming state-of-the-art cine-CMR-only models by 4.3% while eliminating gadolinium dependency, demonstrating its clinical viability for wide range of populations and healthcare environments.