Beyond Affinity: A Benchmark of 1D, 2D, and 3D Methods Reveals Critical Trade-offs in Structure-Based Drug Design

Currently, the field of structure-based drug design is dominated by three main types of algorithms: search-based algorithms, deep generative models, and reinforcement learning. While existing works have typically focused on comparing models within a single algorithmic category, cross-algorithm comparisons remain scarce. In this paper, to fill the gap, we establish a benchmark to evaluate the performance of fifteen models across these different algorithmic foundations by assessing the pharmaceutical properties of the generated molecules and their docking affinities and poses with specified target proteins. We highlight the unique advantages of each algorithmic approach and offer recommendations for the design of future SBDD models. We emphasize that 1D/2D ligand-centric drug design methods can be used in SBDD by treating the docking function as a black-box oracle, which is typically neglected. Our evaluation reveals distinct patterns across model categories. 3D structure-based models excel in binding affinities but show inconsistencies in chemical validity and pose quality. 1D models demonstrate reliable performance in standard molecular metrics but rarely achieve optimal binding affinities. 2D models offer balanced performance, maintaining high chemical validity while achieving moderate binding scores. Through detailed analysis across multiple protein targets, we identify key improvement areas for each model category, providing insights for researchers to combine strengths of different approaches while addressing their limitations. All the code that are used for benchmarking is available in https://github.com/zkysfls/2025-sbdd-benchmark

Digital Twin AI: Opportunities and Challenges from Large Language Models to World Models

Digital twins, as precise digital representations of physical systems, have evolved from passive simulation tools into intelligent and autonomous entities through the integration of artificial intelligence technologies. This paper presents a unified four-stage framework that systematically characterizes AI integration across the digital twin lifecycle, spanning modeling, mirroring, intervention, and autonomous management. By synthesizing existing technologies and practices, we distill a unified four-stage framework that systematically characterizes how AI methodologies are embedded across the digital twin lifecycle: (1) modeling the physical twin through physics-based and physics-informed AI approaches, (2) mirroring the physical system into a digital twin with real-time synchronization, (3) intervening in the physical twin through predictive modeling, anomaly detection, and optimization strategies, and (4) achieving autonomous management through large language models, foundation models, and intelligent agents. We analyze the synergy between physics-based modeling and data-driven learning, highlighting the shift from traditional numerical solvers to physics-informed and foundation models for physical systems. Furthermore, we examine how generative AI technologies, including large language models and generative world models, transform digital twins into proactive and self-improving cognitive systems capable of reasoning, communication, and creative scenario generation. Through a cross-domain review spanning eleven application domains, including healthcare, aerospace, smart manufacturing, robotics, and smart cities, we identify common challenges related to scalability, explainability, and trustworthiness, and outline directions for responsible AI-driven digital twin systems.

BLURR: A Boosted Low-Resource Inference for Vision-Language-Action Models

Vision-language-action (VLA) models enable impressive zero shot manipulation, but their inference stacks are often too heavy for responsive web demos or high frequency robot control on commodity GPUs. We present BLURR, a lightweight inference wrapper that can be plugged into existing VLA controllers without retraining or changing model checkpoints. Instantiated on the pi-zero VLA controller, BLURR keeps the original observation interfaces and accelerates control by combining an instruction prefix key value cache, mixed precision execution, and a single step rollout schedule that reduces per step computation. In our SimplerEnv based evaluation, BLURR maintains task success rates comparable to the original controller while significantly lowering effective FLOPs and wall clock latency. We also build an interactive web demo that allows users to switch between controllers and toggle inference options in real time while watching manipulation episodes. This highlights BLURR as a practical approach for deploying modern VLA policies under tight compute budgets.

3D4D: An Interactive, Editable, 4D World Model via 3D Video Generation

We introduce 3D4D, an interactive 4D visualization framework that integrates WebGL with Supersplat rendering. It transforms static images and text into coherent 4D scenes through four core modules and employs a foveated rendering strategy for efficient, real-time multi-modal interaction. This framework enables adaptive, user-driven exploration of complex 4D environments. The project page and code are available at https://yunhonghe1021.github.io/NOVA/.

A Survey of AI Scientists: Surveying the automatic Scientists and Research

Artificial intelligence is undergoing a profound transition from a computational instrument to an autonomous originator of scientific knowledge. This emerging paradigm, the AI scientist, is architected to emulate the complete scientific workflow-from initial hypothesis generation to the final synthesis of publishable findings-thereby promising to fundamentally reshape the pace and scale of discovery. However, the rapid and unstructured proliferation of these systems has created a fragmented research landscape, obscuring overarching methodological principles and developmental trends. This survey provides a systematic and comprehensive synthesis of this domain by introducing a unified, six-stage methodological framework that deconstructs the end-to-end scientific process into: Literature Review, Idea Generation, Experimental Preparation, Experimental Execution, Scientific Writing, and Paper Generation. Through this analytical lens, we chart the field's evolution from early Foundational Modules (2022-2023) to integrated Closed-Loop Systems (2024), and finally to the current frontier of Scalability, Impact, and Human-AI Collaboration (2025-present). By rigorously synthesizing these developments, this survey not only clarifies the current state of autonomous science but also provides a critical roadmap for overcoming remaining challenges in robustness and governance, ultimately guiding the next generation of systems toward becoming trustworthy and indispensable partners in human scientific inquiry.

RadFabric: Agentic AI System with Reasoning Capability for Radiology

Chest X ray (CXR) imaging remains a critical diagnostic tool for thoracic conditions, but current automated systems face limitations in pathology coverage, diagnostic accuracy, and integration of visual and textual reasoning. To address these gaps, we propose RadFabric, a multi agent, multimodal reasoning framework that unifies visual and textual analysis for comprehensive CXR interpretation. RadFabric is built on the Model Context Protocol (MCP), enabling modularity, interoperability, and scalability for seamless integration of new diagnostic agents. The system employs specialized CXR agents for pathology detection, an Anatomical Interpretation Agent to map visual findings to precise anatomical structures, and a Reasoning Agent powered by large multimodal reasoning models to synthesize visual, anatomical, and clinical data into transparent and evidence based diagnoses. RadFabric achieves significant performance improvements, with near-perfect detection of challenging pathologies like fractures (1.000 accuracy) and superior overall diagnostic accuracy (0.799) compared to traditional systems (0.229 to 0.527). By integrating cross modal feature alignment and preference-driven reasoning, RadFabric advances AI-driven radiology toward transparent, anatomically precise, and clinically actionable CXR analysis.

Vision Matters: Simple Visual Perturbations Can Boost Multimodal Math Reasoning

Despite the rapid progress of multimodal large language models (MLLMs), they have largely overlooked the importance of visual processing. In a simple yet revealing experiment, we interestingly find that language-only models, when provided with image captions, can achieve comparable or even better performance than MLLMs that consume raw visual inputs. This suggests that current MLLMs may generate accurate visual descriptions but fail to effectively integrate them during reasoning. Motivated by this, we propose a simple visual perturbation framework that enhances perceptual robustness without requiring algorithmic modifications or additional training data. Our approach introduces three targeted perturbations: distractor concatenation, dominance-preserving mixup, and random rotation, that can be easily integrated into existing post-training pipelines including SFT, DPO, and GRPO. Through extensive experiments across multiple datasets, we demonstrate consistent improvements in mathematical reasoning performance, with gains comparable to those achieved through algorithmic changes. Additionally, we achieve competitive performance among open-source 7B RL-tuned models by training Qwen2.5-VL-7B with visual perturbation. Through comprehensive ablation studies, we analyze the effectiveness of different perturbation strategies, revealing that each perturbation type contributes uniquely to different aspects of visual reasoning. Our findings highlight the critical role of visual perturbation in multimodal mathematical reasoning: better reasoning begins with better seeing. Our code is available at https://github.com/YutingLi0606/Vision-Matters.

Agentic Robot: A Brain-Inspired Framework for Vision-Language-Action Models in Embodied Agents

Long-horizon robotic manipulation poses significant challenges for autonomous systems, requiring extended reasoning, precise execution, and robust error recovery across complex sequential tasks. Current approaches, whether based on static planning or end-to-end visuomotor policies, suffer from error accumulation and lack effective verification mechanisms during execution, limiting their reliability in real-world scenarios. We present Agentic Robot, a brain-inspired framework that addresses these limitations through Standardized Action Procedures (SAP)--a novel coordination protocol governing component interactions throughout manipulation tasks. Drawing inspiration from Standardized Operating Procedures (SOPs) in human organizations, SAP establishes structured workflows for planning, execution, and verification phases. Our architecture comprises three specialized components: (1) a large reasoning model that decomposes high-level instructions into semantically coherent subgoals, (2) a vision-language-action executor that generates continuous control commands from real-time visual inputs, and (3) a temporal verifier that enables autonomous progression and error recovery through introspective assessment. This SAP-driven closed-loop design supports dynamic self-verification without external supervision. On the LIBERO benchmark, Agentic Robot achieves state-of-the-art performance with an average success rate of 79.6\%, outperforming SpatialVLA by 6.1\% and OpenVLA by 7.4\% on long-horizon tasks. These results demonstrate that SAP-driven coordination between specialized components enhances both performance and interpretability in sequential manipulation, suggesting significant potential for reliable autonomous systems. Project Github: https://agentic-robot.github.io.

Unsupervised Post-Training for Multi-Modal LLM Reasoning via GRPO

Improving Multi-modal Large Language Models (MLLMs) in the post-training stage typically relies on supervised fine-tuning (SFT) or reinforcement learning (RL). However, these supervised methods require expensive and manually annotated multi-modal data--an ultimately unsustainable resource. While recent efforts have explored unsupervised post-training, their methods are complex and difficult to iterate. In this work, we are the first to investigate the use of GRPO, a stable and scalable online RL algorithm, for enabling continual self-improvement without any external supervision. We propose MM-UPT, a simple yet effective framework for unsupervised post-training of MLLMs. MM-UPT builds upon GRPO, replacing traditional reward signals with a self-rewarding mechanism based on majority voting over multiple sampled responses. Our experiments demonstrate that MM-UPT significantly improves the reasoning ability of Qwen2.5-VL-7B (e.g., 66.3 %$\rightarrow$72.9 % on MathVista, 62.9 %$\rightarrow$68.7 % on We-Math), using standard dataset without ground truth labels. MM-UPT also outperforms prior unsupervised baselines and even approaches the results of supervised GRPO. Furthermore, we show that incorporating synthetic questions, generated solely by MLLM itself, can boost performance as well, highlighting a promising approach for scalable self-improvement. Overall, MM-UPT offers a new paradigm for continual, autonomous enhancement of MLLMs in the absence of external supervision. Our code is available at https://github.com/waltonfuture/MM-UPT.

Advancing Multimodal Reasoning via Reinforcement Learning with Cold Start

Recent advancements in large language models (LLMs) have demonstrated impressive chain-of-thought reasoning capabilities, with reinforcement learning (RL) playing a crucial role in this progress. While "aha moment" patterns--where models exhibit self-correction through reflection--are often attributed to emergent properties from RL, we first demonstrate that these patterns exist in multimodal LLMs (MLLMs) prior to RL training but may not necessarily correlate with improved reasoning performance. Building on these insights, we present a comprehensive study on enhancing multimodal reasoning through a two-stage approach: (1) supervised fine-tuning (SFT) as a cold start with structured chain-of-thought reasoning patterns, followed by (2) reinforcement learning via GRPO to further refine these capabilities. Our extensive experiments show that this combined approach consistently outperforms both SFT-only and RL-only methods across challenging multimodal reasoning benchmarks. The resulting models achieve state-of-the-art performance among open-source MLLMs at both 3B and 7B scales, with our 7B model showing substantial improvements over base models (e.g., 66.3 %$\rightarrow$73.4 % on MathVista, 62.9 %$\rightarrow$70.4 % on We-Math) and our 3B model achieving performance competitive with several 7B models. Overall, this work provides practical guidance for building advanced multimodal reasoning models. Our code is available at https://github.com/waltonfuture/RL-with-Cold-Start.