Externalizing Research Synthesis and Validation in AI Scientists through a Research Harness

AI systems can increasingly automate scientific workflows, but the reasoning that links prior evidence, generated ideas, experiments and final claims often remains implicit inside model inference. Here we introduce Xcientist, a research harness that externalizes research synthesis and experimental validation into inspectable, contract-governed processes. Xcientist organizes literature evidence, idea states, implementation plans, ablation records and repair traces as persistent research artifacts, so that generated mechanisms can be grounded, executed, tested and revised without losing their evidential basis. We identify claim drift as a failure mode of automated research, where runnable artifacts no longer support the mechanism originally claimed. Across training-free memory systems, graph-structured traffic forecasting and multi-scale physics-informed neural networks, Xcientist preserves traceable trajectories from problem formulation to mechanism design, validation and bounded revision. These results suggest that AI scientists should be evaluated not only by their final artifacts, but by whether their synthesis and validation processes remain attributable, inspectable and scientifically accountable.

SSR: Can Simulated Patients Learn to Stigmatize Themselves? Modeling Self-Stigma through Internal Monologue

Simulating patients with large language models (LLMs) is a promising tool for mental health training, but existing approaches fail to capture a key clinical reality: self-stigma. Patients experiencing self-stigma, the internalization of negative stereotypes, often exhibit context-sensitive resistance, such as avoidance, denial, or self-blame, which current models render as static or uniformly compliant behavior. To address this, we introduce a novel simulation framework grounded in the psychological 3A1H model of self-stigmatization. Our core innovation is the creation of a \textbf{Stigmatized Self-Reflection} (\textbf{SSR}) dataset, where we augment mental health dialogues with internal monologues that reflect stigma-aware reasoning. By fine-tuning LLMs with this data using a chain-of-thought approach, we train patient agents to dynamically adjust their level and expression of stigma based on conversational triggers. Evaluations demonstrate that our approach significantly outperforms specialized baselines, generating more authentic and situationally appropriate patient responses. This work provides a crucial step towards realistic stigma simulation for clinical training and empathetic dialogue systems.

IEA: Amateur-Friendly Conversational Image Editing Agent via Three Stages of Multitask Alignment

Current image editing software often hinges on fixed filters or expert tuning, leaving a gap between amateur users' intent and outcomes. Creations by generative models may contain artifacts, implausible details, or stylistic drift away from photorealism and offer little insight into why an edit was made. We propose IEA, a conversational Image Editing Agent that learns to operate parameterized tools in an explicit, interpretable action space. IEA is trained via a three-stage multitask pipeline: (1) SFT on distilled expert edits, (2) GRPO with rewards for likeness improvement, tool usefulness, and intent summarization, and (3) large-scale synthetic fine-tuning to jointly master image editing, refinement, and user intent summarization. By manipulating 16 editing tools step by step, IEA produces transparent edit traces that can be inspected and debugged. In quantitative experiments, it attains a lower pixel distance on the edit task and a higher ROUGE-L on the summary task than strong baselines. In user studies, it ranks best among tool-calling methods for instruction following while surpassing generative methods in overall perceptual quality. Our results validate interpretable, tool-centric VLMs as a reliable path to human instruction-guided image retouching.

CharTool: Tool-Integrated Visual Reasoning for Chart Understanding

Charts are ubiquitous in scientific and financial literature for presenting structured data. However, chart reasoning remains challenging for multimodal large language models (MLLMs) due to the lack of high-quality training data, as well as the need for fine-grained visual grounding and precise numerical computation. To address these challenges, we first propose DuoChart, a scalable dual-source data pipeline that combines synthesized charts with real-world charts to construct diverse, high-quality chart training data. We then introduce CharTool, which equips MLLMs with external tools, including image cropping for localized visual perception and code-based computation for accurate numerical reasoning. Through agentic reinforcement learning on DuoChart, CharTool learns tool-integrated reasoning grounded in chart content. Extensive experiments on six chart benchmarks show that our method consistently improves over strong MLLM baselines across model scales. Notably, CharTool-7B outperforms the base model by **+8.0%** on CharXiv (Reasoning) and **+9.78%** on ChartQAPro, while achieving competitive performance with substantially larger or proprietary models. Moreover, CharTool demonstrates positive generalization to out-of-domain visual math reasoning benchmarks.

PACER: Blockwise Pre-verification for Speculative Decoding with Adaptive Length

Speculative decoding (SD) is a powerful technique for accelerating the inference process of large language models (LLMs) without sacrificing accuracy. Typically, SD employs a small draft model to generate a fixed number of draft tokens, which are then verified in parallel by the target model. However, our experiments reveal that the optimal draft length varies significantly across different decoding steps. This variation suggests that using a fixed draft length limits the potential for further improvements in decoding speed. To address this challenge, we propose Pacer, a novel approach that dynamically controls draft length using a lightweight, trainable pre-verification layer. This layer pre-verifies draft tokens blockwise before they are sent to the target model, allowing the draft model to stop token generation if the blockwise pre-verification fails. We implement Pacer on multiple SD model pairs and evaluate its performance across various benchmarks. Our results demonstrate that Pacer achieves up to 2.66x Speedup over autoregressive decoding and consistently outperforms standard speculative decoding. Furthermore, when integrated with Ouroboros, Pacer attains up to 3.09x Speedup.

ChemDFM-R: An Chemical Reasoner LLM Enhanced with Atomized Chemical Knowledge

While large language models (LLMs) have achieved impressive progress, their application in scientific domains such as chemistry remains hindered by shallow domain understanding and limited reasoning capabilities. In this work, we focus on the specific field of chemistry and develop a Chemical Reasoner LLM, ChemDFM-R. We first construct a comprehensive dataset of atomized knowledge points to enhance the model's understanding of the fundamental principles and logical structure of chemistry. Then, we propose a mix-sourced distillation strategy that integrates expert-curated knowledge with general-domain reasoning skills, followed by domain-specific reinforcement learning to enhance chemical reasoning. Experiments on diverse chemical benchmarks demonstrate that ChemDFM-R achieves cutting-edge performance while providing interpretable, rationale-driven outputs. Further case studies illustrate how explicit reasoning chains significantly improve the reliability, transparency, and practical utility of the model in real-world human-AI collaboration scenarios.

Reasoning-Driven Retrosynthesis Prediction with Large Language Models via Reinforcement Learning

Retrosynthesis planning, essential in organic synthesis and drug discovery, has greatly benefited from recent AI-driven advancements. Nevertheless, existing methods frequently face limitations in both applicability and explainability. Traditional graph-based and sequence-to-sequence models often lack generalized chemical knowledge, leading to predictions that are neither consistently accurate nor easily explainable. To address these challenges, we introduce RetroDFM-R, a reasoning-based large language model (LLM) designed specifically for chemical retrosynthesis. Leveraging large-scale reinforcement learning guided by chemically verifiable rewards, RetroDFM-R significantly enhances prediction accuracy and explainability. Comprehensive evaluations demonstrate that RetroDFM-R significantly outperforms state-of-the-art methods, achieving a top-1 accuracy of 65.0% on the USPTO-50K benchmark. Double-blind human assessments further validate the chemical plausibility and practical utility of RetroDFM-R's predictions. RetroDFM-R also accurately predicts multistep retrosynthetic routes reported in the literature for both real-world drug molecules and perovskite materials. Crucially, the model's explicit reasoning process provides human-interpretable insights, thereby enhancing trust and practical value in real-world retrosynthesis applications.

ProgRM: Build Better GUI Agents with Progress Rewards

LLM-based (Large Language Model) GUI (Graphical User Interface) agents can potentially reshape our daily lives significantly. However, current LLM-based GUI agents suffer from the scarcity of high-quality training data owing to the difficulties of trajectory collection and reward annotation. Existing works have been exploring LLMs to collect trajectories for imitation learning or to offer reward signals for online RL training. However, the Outcome Reward Model (ORM) used in existing works cannot provide finegrained feedback and can over-penalize the valuable steps in finally failed trajectories. To this end, we propose Progress Reward Model (ProgRM) to provide dense informative intermediate rewards by predicting a task completion progress for each step in online training. To handle the challenge of progress reward label annotation, we further design an efficient LCS-based (Longest Common Subsequence) self-annotation algorithm to discover the key steps in trajectories and assign progress labels accordingly. ProgRM is evaluated with extensive experiments and analyses. Actors trained with ProgRM outperform leading proprietary LLMs and ORM-trained actors, illustrating the effectiveness of ProgRM. The codes for experiments will be made publicly available upon acceptance.

Delusions of Large Language Models

Large Language Models often generate factually incorrect but plausible outputs, known as hallucinations. We identify a more insidious phenomenon, LLM delusion, defined as high belief hallucinations, incorrect outputs with abnormally high confidence, making them harder to detect and mitigate. Unlike ordinary hallucinations, delusions persist with low uncertainty, posing significant challenges to model reliability. Through empirical analysis across different model families and sizes on several Question Answering tasks, we show that delusions are prevalent and distinct from hallucinations. LLMs exhibit lower honesty with delusions, which are harder to override via finetuning or self reflection. We link delusion formation with training dynamics and dataset noise and explore mitigation strategies such as retrieval augmented generation and multi agent debating to mitigate delusions. By systematically investigating the nature, prevalence, and mitigation of LLM delusions, our study provides insights into the underlying causes of this phenomenon and outlines future directions for improving model reliability.

Alignment for Efficient Tool Calling of Large Language Models

Recent advancements in tool learning have enabled large language models (LLMs) to integrate external tools, enhancing their task performance by expanding their knowledge boundaries. However, relying on tools often introduces tradeoffs between performance, speed, and cost, with LLMs sometimes exhibiting overreliance and overconfidence in tool usage. This paper addresses the challenge of aligning LLMs with their knowledge boundaries to make more intelligent decisions about tool invocation. We propose a multi objective alignment framework that combines probabilistic knowledge boundary estimation with dynamic decision making, allowing LLMs to better assess when to invoke tools based on their confidence. Our framework includes two methods for knowledge boundary estimation, consistency based and absolute estimation, and two training strategies for integrating these estimates into the model decision making process. Experimental results on various tool invocation scenarios demonstrate the effectiveness of our framework, showing significant improvements in tool efficiency by reducing unnecessary tool usage.