Daily Papers

Powder X-ray diffraction (XRD) is a foundational technique for characterizing crystalline materials. However, the reliable interpretation of XRD patterns, particularly in multiphase systems, remains a manual and expertise-demanding task. As a characterization method that only provides structural information, multiple reference phases can often be fit to a single pattern, leading to potential misinterpretation when alternative solutions are overlooked. To ease humans' efforts and address the challenge, we introduce Dara (Data-driven Automated Rietveld Analysis), a framework designed to automate the robust identification and refinement of multiple phases from powder XRD data. Dara performs an exhaustive tree search over all plausible phase combinations within a given chemical space and validates each hypothesis using a robust Rietveld refinement routine (BGMN). Key features include structural database filtering, automatic clustering of isostructural phases during tree expansion, peak-matching-based scoring to identify promising phases for refinement. When ambiguity exists, Dara generates multiple hypothesis which can then be decided between by human experts or with further characteriztion tools. By enhancing the reliability and accuracy of phase identification, Dara enables scalable analysis of realistic complex XRD patterns and provides a foundation for integration into multimodal characterization workflows, moving toward fully self-driving materials discovery.

We prepared Na_xTO_2 (T = Mn, Co) nanostructures to use as cathode material in Na-ion batteries. The Rietveld refinement of x-ray diffraction data confirms the hexagonal symmetry. Scanning and transmission electron microscopy measurements show hexagonal and rod-shape morphology for T = Co and Mn, respectively. The magnetic measurements indicate the presence of variable oxidation states of Mn/Co ions, but no long range ordering till 5~K. We find that the Na_{0.6}MnO_2 is highly insulating whereas Na_{0.7}CoO_2 is semiconducting in nature. The conduction in Na_{0.7}CoO_2 takes place through both variable range hopping (VRH) as well as activation mechanisms in different temperature ranges. However, for Na_{0.6}MnO_2 the VRH prevails at elevated temperatures. Furthermore, the coin cells have been fabricated and tested the electrochemical behavior using cyclic voltammetry, which confirms the reversibility of Na--ions during intercalation/de-intercalation.

A major challenge in materials science is the determination of the structure of nanometer sized objects. Here we present a novel approach that uses a generative machine learning model based on diffusion processes that is trained on 45,229 known structures. The model factors both the measured diffraction pattern as well as relevant statistical priors on the unit cell of atomic cluster structures. Conditioned only on the chemical formula and the information-scarce finite-size broadened powder diffraction pattern, we find that our model, PXRDnet, can successfully solve simulated nanocrystals as small as 10 angstroms across 200 materials of varying symmetry and complexity, including structures from all seven crystal systems. We show that our model can successfully and verifiably determine structural candidates four out of five times, with average error among these candidates being only 7% (as measured by post-Rietveld refinement R-factor). Furthermore, PXRDnet is capable of solving structures from noisy diffraction patterns gathered in real-world experiments. We suggest that data driven approaches, bootstrapped from theoretical simulation, will ultimately provide a path towards determining the structure of previously unsolved nano-materials.

Large Language Models' (LLM) reasoning can be improved using test-time aggregation strategies, i.e., generating multiple samples and voting among generated samples. While these improve performance, they often reach a saturation point. Refinement offers an alternative by using LLM-generated feedback to improve solution quality. However, refinement introduces 3 key challenges: (1) Excessive refinement: Uniformly refining all instances can over-correct and reduce the overall performance. (2) Inability to localize and address errors: LLMs have a limited ability to self-correct and struggle to identify and correct their own mistakes. (3) Insufficient refinement: Deciding how many iterations of refinement are needed is non-trivial, and stopping too soon could leave errors unaddressed. To tackle these issues, we propose MAgICoRe, which avoids excessive refinement by categorizing problem difficulty as easy or hard, solving easy problems with coarse-grained aggregation and hard ones with fine-grained and iterative multi-agent refinement. To improve error localization, we incorporate external step-wise reward model (RM) scores. Moreover, to ensure effective refinement, we employ a multi-agent loop with three agents: Solver, Reviewer (which generates targeted feedback based on step-wise RM scores), and the Refiner (which incorporates feedback). To ensure sufficient refinement, we re-evaluate updated solutions, iteratively initiating further rounds of refinement. We evaluate MAgICoRe on Llama-3-8B and GPT-3.5 and show its effectiveness across 5 math datasets. Even one iteration of MAgICoRe beats Self-Consistency by 3.4%, Best-of-k by 3.2%, and Self-Refine by 4.0% while using less than half the samples. Unlike iterative refinement with baselines, MAgICoRe continues to improve with more iterations. Finally, our ablations highlight the importance of MAgICoRe's RMs and multi-agent communication.

We introduce region-specific image refinement as a dedicated problem setting: given an input image and a user-specified region (e.g., a scribble mask or a bounding box), the goal is to restore fine-grained details while keeping all non-edited pixels strictly unchanged. Despite rapid progress in image generation, modern models still frequently suffer from local detail collapse (e.g., distorted text, logos, and thin structures). Existing instruction-driven editing models emphasize coarse-grained semantic edits and often either overlook subtle local defects or inadvertently change the background, especially when the region of interest occupies only a small portion of a fixed-resolution input. We present RefineAnything, a multimodal diffusion-based refinement model that supports both reference-based and reference-free refinement. Building on a counter-intuitive observation that crop-and-resize can substantially improve local reconstruction under a fixed VAE input resolution, we propose Focus-and-Refine, a region-focused refinement-and-paste-back strategy that improves refinement effectiveness and efficiency by reallocating the resolution budget to the target region, while a blended-mask paste-back guarantees strict background preservation. We further introduce a boundary-aware Boundary Consistency Loss to reduce seam artifacts and improve paste-back naturalness. To support this new setting, we construct Refine-30K (20K reference-based and 10K reference-free samples) and introduce RefineEval, a benchmark that evaluates both edited-region fidelity and background consistency. On RefineEval, RefineAnything achieves strong improvements over competitive baselines and near-perfect background preservation, establishing a practical solution for high-precision local refinement. Project Page: https://limuloo.github.io/RefineAnything/.

Tool-integrated visual reasoning (TiVR) has demonstrated great potential in enhancing multimodal problem-solving. However, existing TiVR paradigms mainly focus on integrating various visual tools through reinforcement learning, while neglecting to design effective response mechanisms for handling unreliable or erroneous tool outputs. This limitation is particularly pronounced in referring and grounding tasks, where inaccurate detection tool predictions often mislead TiVR models into generating hallucinated reasoning. To address this issue, we propose the VG-Refiner, the first framework aiming at the tool-refined referring grounded reasoning. Technically, we introduce a two-stage think-rethink mechanism that enables the model to explicitly analyze and respond to tool feedback, along with a refinement reward that encourages effective correction in response to poor tool results. In addition, we propose two new metrics and establish fair evaluation protocols to systematically measure the refinement ability of current models. We adopt a small amount of task-specific data to enhance the refinement capability of VG-Refiner, achieving a significant improvement in accuracy and correction ability on referring and reasoning grounding benchmarks while preserving the general capabilities of the pretrained model.

Data refinement involves executing multi-step recipes over evolving text states, where both composition and execution order of processing operators determine the outcome. While existing benchmarks either isolate text editing or entangle it with code and tool execution, it remains unclear whether LLMs can directly and faithfully execute these compositional, order-sensitive data refinement recipes. To fill this gap, we introduce CDR-Bench, a comprehensive benchmark featuring 3,462 high-quality tasks spanning four real-world data refinement domains and 29 distinct operators. Our benchmark evaluates models across atomic, order-agnostic, and order-sensitive settings, leveraging deterministic reference outputs to enable exact evaluation. Experiments on 10+ state-of-the-art LLMs reveal consistent failure patterns: performance degrades sharply in compositional settings, and order-sensitive recipe success collapses. These findings underline that current LLMs lack the procedural faithfulness required for reliable compositional data refinement.

While large language models (LLMs) have demonstrated strong performance on complex reasoning tasks such as competitive programming (CP), existing methods predominantly focus on single-attempt settings, overlooking their capacity for iterative refinement. In this paper, we present RefineRL, a novel approach designed to unleash the self-refinement capabilities of LLMs for CP problem solving. RefineRL introduces two key innovations: (1) Skeptical-Agent, an iterative self-refinement agent equipped with local execution tools to validate generated solutions against public test cases of CP problems. This agent always maintains a skeptical attitude towards its own outputs and thereby enforces rigorous self-refinement even when validation suggests correctness. (2) A reinforcement learning (RL) solution to incentivize LLMs to self-refine with only standard RLVR data (i.e., problems paired with their verifiable answers). Extensive experiments on Qwen3-4B and Qwen3-4B-2507 demonstrate that our method yields substantial gains: after our RL training, these compact 4B models integrated with the Skeptical-Agent not only outperform much larger 32B models but also approach the single-attempt performance of 235B models. These findings suggest that self-refinement holds considerable promise for scaling LLM reasoning, with significant potential for further advancement.

Manual modeling of material parameters and 3D geometry is a time consuming yet essential task in the gaming and film industries. While recent advances in 3D reconstruction have enabled accurate approximations of scene geometry and appearance, these methods often fall short in relighting scenarios due to the lack of precise, spatially varying material parameters. At the same time, diffusion models operating on 2D images have shown strong performance in predicting physically based rendering (PBR) properties such as albedo, roughness, and metallicity. However, transferring these 2D material maps onto reconstructed 3D geometry remains a significant challenge. We propose a framework for fusing 2D material data into 3D geometry using a combination of novel learning-based and projection-based approaches. We begin by reconstructing scene geometry via Gaussian Splatting. From the input images, a diffusion model generates 2D maps for albedo, roughness, and metallic parameters. Any existing diffusion model that can convert images or videos to PBR materials can be applied. The predictions are further integrated into the 3D representation either by optimizing an image-based loss or by directly projecting the material parameters onto the Gaussians using Gaussian ray tracing. To enhance fine-scale accuracy and multi-view consistency, we further introduce a light-weight neural refinement step (Neural Merger), which takes ray-traced material features as input and produces detailed adjustments. Our results demonstrate that the proposed methods outperform existing techniques in both quantitative metrics and perceived visual realism. This enables more accurate, relightable, and photorealistic renderings from reconstructed scenes, significantly improving the realism and efficiency of asset creation workflows in content production pipelines.

Text-to-Image (T2I) models and Unified Multimodal Models (UMMs) have achieved remarkable progress in visual generation. However, their reliance on a single-pass generation paradigm limits their ability to handle complex prompts requiring iterative refinement. To enable multi-round Reflective Visual Generation (RVG), we formalize the Reason-Reflect-Rectify (R^3) loop as a core framework and introduce R^3-Bench, a benchmark of over 600 expert-annotated instances that quantifies iterative reasoning and rectification capabilities. Evaluation on R^3-Bench reveals a critical gap: while state-of-the-art models can identify generation errors, they fail to generate actionable rectification instructions. To bridge this gap, we propose R^3-Refiner, a dual-stage framework leveraging Group Relative Policy Optimization (GRPO) and a Hierarchical Reward Mechanism (HRM) to better align rectification with reflective reasoning. Experiments show that R^3-Refiner achieves significant improvements on R^3-Bench (+12.0% in Reflective Verdict Score, +9.0% in Rectification Score), and can be seamlessly integrated with various MLLMs to enhance the generation quality of different T2I models on GenEval++ and T2I-CompBench. Code is available at https://github.com/xiaomoguhz/R3-Bench.

Can language models (LMs) self-refine their own responses? This question is increasingly relevant as a wide range of real-world user interactions involve refinement requests. However, prior studies have largely tested LMs' refinement abilities on verifiable tasks such as competition math or symbolic reasoning with simplified scaffolds, whereas users often pose open-ended queries and provide varying degrees of feedback on what they desire. The recent advent of reasoning models that exhibit self-reflection patterns in their chains-of-thought further motivates this question. To analyze this, we introduce RefineBench, a benchmark of 1,000 challenging problems across 11 domains paired with a checklist-based evaluation framework. We evaluate two refinement modes: (1) guided refinement, where an LM is provided natural language feedback, and (2) self-refinement, where LMs attempt to improve without guidance. In the self-refinement setting, even frontier LMs such as Gemini 2.5 Pro and GPT-5 achieve modest baseline scores of 31.3% and 29.1%, respectively, and most models fail to consistently improve across iterations (e.g., Gemini-2.5-Pro gains only +1.8%, while DeepSeek-R1 declines by -0.1%). By contrast, in guided refinement, both proprietary LMs and large open-weight LMs (>70B) can leverage targeted feedback to refine responses to near-perfect levels within five turns. These findings suggest that frontier LMs require breakthroughs to self-refine their incorrect responses, and that RefineBench provides a valuable testbed for tracking progress.

Large Language Models (LLMs) present an intriguing avenue for exploration in the field of formal theorem proving. Nevertheless, their full potential, particularly concerning the mitigation of hallucinations and refinement through prover error messages, remains an area that has yet to be thoroughly investigated. To enhance the effectiveness of LLMs in the field, we introduce the Lyra, a new framework that employs two distinct correction mechanisms: Tool Correction (TC) and Conjecture Correction (CC). To implement Tool Correction in the post-processing of formal proofs, we leverage prior knowledge to utilize predefined prover tools (e.g., Sledgehammer) for guiding the replacement of incorrect tools. Tool Correction significantly contributes to mitigating hallucinations, thereby improving the overall accuracy of the proof. In addition, we introduce Conjecture Correction, an error feedback mechanism designed to interact with prover to refine formal proof conjectures with prover error messages. Compared to the previous refinement framework, the proposed Conjecture Correction refines generation with instruction but does not collect paired (generation, error & refinement) prompts. Our method has achieved state-of-the-art (SOTA) performance on both miniF2F validation (48.0% -> 55.3%) and test (45.5% -> 51.2%). We also present 3 IMO problems solved by Lyra. We believe Tool Correction (post-process for hallucination mitigation) and Conjecture Correction (subgoal adjustment from interaction with environment) could provide a promising avenue for future research in this field.

We present a novel generative 3D modeling system, coined CraftsMan, which can generate high-fidelity 3D geometries with highly varied shapes, regular mesh topologies, and detailed surfaces, and, notably, allows for refining the geometry in an interactive manner. Despite the significant advancements in 3D generation, existing methods still struggle with lengthy optimization processes, irregular mesh topologies, noisy surfaces, and difficulties in accommodating user edits, consequently impeding their widespread adoption and implementation in 3D modeling software. Our work is inspired by the craftsman, who usually roughs out the holistic figure of the work first and elaborates the surface details subsequently. Specifically, we employ a 3D native diffusion model, which operates on latent space learned from latent set-based 3D representations, to generate coarse geometries with regular mesh topology in seconds. In particular, this process takes as input a text prompt or a reference image and leverages a powerful multi-view (MV) diffusion model to generate multiple views of the coarse geometry, which are fed into our MV-conditioned 3D diffusion model for generating the 3D geometry, significantly improving robustness and generalizability. Following that, a normal-based geometry refiner is used to significantly enhance the surface details. This refinement can be performed automatically, or interactively with user-supplied edits. Extensive experiments demonstrate that our method achieves high efficacy in producing superior-quality 3D assets compared to existing methods. HomePage: https://craftsman3d.github.io/, Code: https://github.com/wyysf-98/CraftsMan

This paper introduces a novel Deep Researcher architecture designed to generate detailed research reports on complex PhD level topics by addressing the inherent limitations of the Parallel Scaling paradigm. Our system utilizes two key innovations: Sequential Research Plan Refinement via Reflection and a Candidates Crossover algorithm. The sequential refinement process is demonstrated as an efficient method that allows the agent to maintain a centralized Global Research Context, enabling it to look back at current progress, reason about the research plan, and intelligently make changes at runtime. This dynamic adaptation contrasts with parallel approaches, which often suffer from siloed knowledge. The Candidates Crossover algorithm further enhances search efficiency by deploying multiple LLM candidates with varied parameters to explore a larger search space, with their findings synthesized to curate a comprehensive final research response. The process concludes with One Shot Report Generation, ensuring the final document is informed by a unified narrative and high fact density. Powered by the Gemini 2.5 Pro model, our Deep Researcher was evaluated on the DeepResearch Bench, a globally recognized benchmark of 100 doctoral level research tasks. Our architecture achieved an overall score of 46.21, demonstrating superior performance by surpassing leading deep research agents such as Claude Researcher, Nvidia AIQ Research Assistant, Perplexity Research, Kimi Researcher and Grok Deeper Search present on the DeepResearch Bench actively running leaderboard. This performance marginally exceeds our previous work, Static DRA, and reinforces the finding that sequential scaling consistently outperforms the parallel self consistency paradigm.

Unified multimodal models (UMMs) integrate visual understanding and generation within a single framework. For text-to-image (T2I) tasks, this unified capability allows UMMs to refine outputs after their initial generation, potentially extending the performance upper bound. Current UMM-based refinement methods primarily follow a refinement-via-editing (RvE) paradigm, where UMMs produce editing instructions to modify misaligned regions while preserving aligned content. However, editing instructions often describe prompt-image misalignment only coarsely, leading to incomplete refinement. Moreover, pixel-level preservation, though necessary for editing, unnecessarily restricts the effective modification space for refinement. To address these limitations, we propose Refinement via Regeneration (RvR), a novel framework that reformulates refinement as conditional image regeneration rather than editing. Instead of relying on editing instructions and enforcing strict content preservation, RvR regenerates images conditioned on the target prompt and the semantic tokens of the initial image, enabling more complete semantic alignment with a larger modification space. Extensive experiments demonstrate the effectiveness of RvR, improving Geneval from 0.78 to 0.91, DPGBench from 84.02 to 87.21, and UniGenBench++ from 61.53 to 77.41.

Graphic design generation demands a delicate balance between high visual fidelity and fine-grained structural editability. However, existing approaches typically bifurcate into either non-editable raster image synthesis or abstract layout generation devoid of visual content. Recent combinations of these two approaches attempt to bridge this gap but often suffer from rigid composition schemas and unresolvable visual dissonances (e.g., text-background conflicts) due to their inexpressive representation and open-loop nature. To address these challenges, we propose DesignAsCode, a novel framework that reimagines graphic design as a programmatic synthesis task using HTML/CSS. Specifically, we introduce a Plan-Implement-Reflect pipeline, incorporating a Semantic Planner to construct dynamic, variable-depth element hierarchies and a Visual-Aware Reflection mechanism that iteratively optimizes the code to rectify rendering artifacts. Extensive experiments demonstrate that DesignAsCode significantly outperforms state-of-the-art baselines in both structural validity and aesthetic quality. Furthermore, our code-native representation unlocks advanced capabilities, including automatic layout retargeting, complex document generation (e.g., resumes), and CSS-based animation.

Materials identification and structural understanding from powder X-ray diffraction (PXRD) data is a long-standing challenge in materials science, fundamental to discovering and characterizing novel materials. A prerequisite for full structure solution is the accurate determination of the crystal lattice, including lattice parameters and crystallographic symmetries. Traditional methods for this are iterative and typically require expert input, and while existing deep learning approaches have shown promise, a robust, single-shot method for comprehensive lattice determination from experimental data remains a key goal. Here, we introduce AlphaDiffract, a deep learning framework that achieves state-of-the-art performance in predicting the crystal system, space group, and lattice parameters directly from PXRD patterns. AlphaDiffract utilizes a 1D adaptation of the ConvNeXt architecture, a modern convolutional neural network that integrates key design principles from transformers, coupled with dedicated prediction heads for each crystallographic property. The model is trained on the largest-to-date physics-based dataset of over 31 million simulated diffraction patterns, generated by augmenting 312,267 curated structures from the ICSD and Materials Project databases. Crucially, it demonstrates strong generalization to experimental data, achieving 81.7% crystal system accuracy and 66.2% space group accuracy on the RRUFF dataset while additionally predicting all six lattice parameters. By providing a unified model for rapid and accurate lattice determination from PXRD data, AlphaDiffract represents a significant step forward in leveraging deep learning for high-throughput materials discovery.

Reference-guided image generation has progressed rapidly, yet current diffusion models still struggle to preserve fine-grained visual details when refining a generated image using a reference. This limitation arises because VAE-based latent compression inherently discards subtle texture information, causing identity- and attribute-specific cues to vanish. Moreover, post-editing approaches that amplify local details based on existing methods often produce results inconsistent with the original image in terms of lighting, texture, or shape. To address this, we introduce , a detail-aware refinement framework that performs two consecutive stages of reference-driven correction to enhance pixel-level consistency. We first adapt a single-image diffusion editor by fine-tuning it to jointly ingest the draft image and the reference image, enabling globally coherent refinement while maintaining structural fidelity. We then apply reinforcement learning to further strengthen localized editing capability, explicitly optimizing for detail accuracy and semantic consistency. Extensive experiments demonstrate that significantly improves reference alignment and fine-grained detail preservation, producing faithful and visually coherent edits that surpass both open-source and commercial models on challenging reference-guided restoration benchmarks.

Large language models (LLMs) have recently shown strong progress on scientific reasoning, yet two major bottlenecks remain. First, explicit retrieval fragments reasoning, imposing a hidden "tool tax" of extra tokens and steps. Second, multi-agent pipelines often dilute strong solutions by averaging across all candidates. We address these challenges with a unified framework that combines implicit retrieval and structured collaboration. At its foundation, a Monitor-based retrieval module operates at the token level, integrating external knowledge with minimal disruption to reasoning. On top of this substrate, Hierarchical Solution Refinement (HSR) iteratively designates each candidate as an anchor to be repaired by its peers, while Quality-Aware Iterative Reasoning (QAIR) adapts refinement to solution quality. On Humanity's Last Exam (HLE) Bio/Chem Gold, our framework achieves 48.3\% accuracy -- the highest reported to date, surpassing the strongest agent baseline by 13.4 points and leading frontier LLMs by up to 18.1 points, while simultaneously reducing token usage by 53.5\% and agent steps by 43.7\%. Results on SuperGPQA and TRQA confirm robustness across domains. Error analysis shows that reasoning failures and knowledge gaps co-occur in over 85\% of cases, while diversity analysis reveals a clear dichotomy: retrieval tasks benefit from solution variety, whereas reasoning tasks favor consensus. Together, these findings demonstrate how implicit augmentation and structured refinement overcome the inefficiencies of explicit tool use and uniform aggregation. Code is available at: https://github.com/tangxiangru/Eigen-1.

The Materials Genome Initiative catalyzed the proliferation of centralized platforms--SaaS, PaaS, and IaaS--that aggregate computational and experimental resources for accelerated materials discovery. In parallel, breakthroughs in large language models (LLMs) and autonomous agents have created powerful new reasoning capabilities for scientific research. Yet a critical "last mile" problem remains: while we possess world-class models and vast repositories of materials data, we lack the organizational infrastructure to compose these capabilities securely across institutional boundaries. The development of structural and functional materials for harsh service environments--high-temperature alloys, radiation resistant steels, corrosion-resistant coatings--remains characterized by long-term iteration, mechanistic complexity, and high domain expertise--demands that exceed both monolithic agent systems and traditional centralized platforms. To address this gap we propose OpenAaaS, an open-source hierarchical and distributed Agent-as-a-Service framework that enables organized multi-agent collaboration for intelligent materials design. OpenAaaS is built on a single foundational principle: code flows, data stays still. A Master Agent plans and decomposes complex research tasks without requiring direct access to subordinate agents' managed data and computational resources. Sub-agents, deployed as near-data execution nodes, retain full sovereignty over local datasets, proprietary algorithms, and specialized hardware. This architecture guarantees that raw data never leaves its domain of origin while enabling cross-scale, cross-domain secure integration of previously isolated materials intelligence silos. We validate the framework through two representative case studies: (i) AlphaAgent, an evidence-grounded materials literature analysis executor that achieves 4.66/5.0 on deep analytical questions against single-pass RAG baselines; and (ii) an ultra-large-scale hexa-high-entropy alloy descriptor database service that demonstrates secure near-data execution and domain-specific scientific workflows under strict data-sovereignty constraints. OpenAaaS establishes a principled pathway toward "organized research" via agent collectives, offering a scalable foundation for next-generation materials intelligent design platforms. All source code is available at https://github.com/Wolido/OpenAaaS.

Generative models have recently shown great promise for accelerating the design and discovery of new functional materials. Conditional generation enhances this capacity by allowing inverse design, where specific desired properties can be requested during the generation process. However, conditioning of transformer-based approaches, in particular, is constrained by discrete tokenisation schemes and the risk of catastrophic forgetting during fine-tuning. This work introduces CrystaLLM-π (property injection), a conditional autoregressive framework that integrates continuous property representations directly into the transformer's attention mechanism. Two architectures, Property-Key-Value (PKV) Prefix attention and PKV Residual attention, are presented. These methods bypass inefficient sequence-level tokenisation and preserve foundational knowledge from unsupervised pre-training on Crystallographic Information Files (CIFs) as textual input. We establish the efficacy of these mechanisms through systematic robustness studies and evaluate the framework's versatility across two distinct tasks. First, for structure recovery, the model processes high-dimensional, heterogeneous X-ray diffraction patterns, achieving structural accuracy competitive with specialised models and demonstrating applications to experimental structure recovery and polymorph differentiation. Second, for materials discovery, the model is fine-tuned on a specialised photovoltaic dataset to generate novel, stable candidates validated by Density Functional Theory (DFT). It implicitly learns to target optimal band gap regions for high photovoltaic efficiency, demonstrating a capability to map complex structure-property relationships. CrystaLLM-π provides a unified, flexible, and computationally efficient framework for inverse materials design.

The ARC-AGI benchmark series serves as a critical measure of few-shot generalization on novel tasks, a core aspect of intelligence. The ARC Prize 2025 global competition targeted the newly released ARC-AGI-2 dataset, which features greater task complexity compared to its predecessor. The Kaggle competition attracted 1,455 teams and 15,154 entries, with the top score reaching 24% on the ARC-AGI-2 private evaluation set. Paper submissions nearly doubled year-over-year to 90 entries, reflecting the growing research interest in fluid intelligence and abstract reasoning. The defining theme of 2025 is the emergence of the refinement loop -- a per-task iterative program optimization loop guided by a feedback signal. Refinement loops come in a variety of forms, in particular evolutionary program synthesis approaches and application-layer refinements to commercial AI systems. Such refinement loops are also possible in weight space, as evidenced by zero-pretraining deep learning methods which are now achieving competitive performance with remarkably small networks (7M parameters). In parallel, four frontier AI labs (Anthropic, Google DeepMind, OpenAI, and xAI) reported ARC-AGI performance in public model cards in 2025, establishing ARC-AGI as an industry standard benchmark for AI reasoning. However, our analysis indicates that current frontier AI reasoning performance remains fundamentally constrained to knowledge coverage, giving rise to new forms of benchmark contamination. In this paper, we survey the top-performing methods, examine the role of refinement loops in AGI progress, discuss knowledge-dependent overfitting, and preview ARC-AGI-3, which introduces interactive reasoning challenges that require exploration, planning, memory, goal acquisition, and alignment capabilities.

With the rapid advancement of Large Language Models (LLMs), developing effective critic modules for precise guidance has become crucial yet challenging. In this paper, we initially demonstrate that supervised fine-tuning for building critic modules (which is widely adopted in current solutions) fails to genuinely enhance models' critique abilities, producing superficial critiques with insufficient reflections and verifications. To unlock the unprecedented critique capabilities, we propose RefCritic, a long-chain-of-thought critic module based on reinforcement learning with dual rule-based rewards: (1) instance-level correctness of solution judgments and (2) refinement accuracies of the policy model based on critiques, aiming to generate high-quality evaluations with actionable feedback that effectively guides model refinement. We evaluate RefCritic on Qwen2.5-14B-Instruct and DeepSeek-R1-Distill-Qwen-14B across five benchmarks. On critique and refinement settings, RefCritic demonstrates consistent advantages across all benchmarks, e.g., 6.8\% and 7.2\% gains on AIME25 for the respective base models. Notably, under majority voting, policy models filtered by RefCritic show superior scaling with increased voting numbers. Moreover, despite training on solution-level supervision, RefCritic outperforms step-level supervised approaches on ProcessBench, a benchmark to identify erroneous steps in mathematical reasoning.

In recent years, Large Language Models (LLMs) have demonstrated remarkable generative abilities, but can they judge the quality of their own generations? A popular concept, referred to as self-refinement, postulates that LLMs can detect and correct the errors in their generations when asked to do so. However, recent empirical evidence points in the opposite direction, suggesting that LLMs often struggle to accurately identify errors when reasoning is involved. To address this, we propose a reasoning with refinement objective called ART: Ask, Refine, and Trust, which asks necessary questions to decide when an LLM should refine its output, and either affirm or withhold trust in its refinement by ranking the refinement and the initial prediction. On two multistep reasoning tasks of mathematical word problems (GSM8K) and question answering (StrategyQA), ART achieves a performance gain of +5 points over self-refinement baselines, while using a much smaller model as the decision maker. We also demonstrate the benefit of using smaller models to make refinement decisions as a cost-effective alternative to fine-tuning a larger model.

Reference-guided generation (e.g., object compositing, customization) has progressed rapidly, yet current pipelines share a fundamental limitation: the object-centric high-resolution reference image (HRRI) provided by users is downsampled to a fixed low-resolution (LR) before being fed into the model, so the fine-grained details are discarded before the output is even produced. In addition, the generation step then introduces its own artifacts (e.g., identity distortion) on top of this loss. Existing reference-guided generated content refinement (RefGCR) methods can correct some of these artifacts but still operate in the LR domain; reference-guided super-resolution (RefSR) methods recover resolution but assume natural-image degradations and ignore the artifact distribution of generative pipelines. To address both gaps in a single formulation, we introduce a new task: reference-guided generated content super-resolution-refinement (RefGC-SR^2), where the original HRRI is reused at the post-processing stage to recover lost details, refine generative artifacts, and upscale the output simultaneously. We construct the first real-world triplet data generation pipeline for this RefGC-SR^2 task, training a diptych-conditioned generator to synthesize paired low-quality anchors that public pretrained models cannot provide. We further present a frequency-aware diffusion transformer model for RefGC-SR^2 that selectively injects fine details from the HRRI while removing generative artifacts. Extensive experiments demonstrate that our RefGC-SR^2 model successfully (i) refines the object identity faithfully with respect to the reference, and (ii) recovers high-resolution details, so that the final result is significantly higher quality and practically more usable compared to existing RefGCR and RefSR baselines.

With the rapid evolution of the Text-to-Image (T2I) model in recent years, their unsatisfactory generation result has become a challenge. However, uniformly refining AI-Generated Images (AIGIs) of different qualities not only limited optimization capabilities for low-quality AIGIs but also brought negative optimization to high-quality AIGIs. To address this issue, a quality-award refiner named Q-Refine is proposed. Based on the preference of the Human Visual System (HVS), Q-Refine uses the Image Quality Assessment (IQA) metric to guide the refining process for the first time, and modify images of different qualities through three adaptive pipelines. Experimental shows that for mainstream T2I models, Q-Refine can perform effective optimization to AIGIs of different qualities. It can be a general refiner to optimize AIGIs from both fidelity and aesthetic quality levels, thus expanding the application of the T2I generation models.

Machine-learned interatomic potentials are revolutionising atomistic materials simulations by providing accurate and scalable predictions within the scope covered by the training data. However, generation of an accurate and robust training data set remains a challenge, often requiring thousands of first-principles calculations to achieve high accuracy. Foundation models have started to emerge with the ambition to create universally applicable potentials across a wide range of materials. While foundation models can be robust and transferable, they do not yet achieve the accuracy required to predict reaction barriers, phase transitions, and material stability. This work demonstrates that foundation model potentials can reach chemical accuracy when fine-tuned using transfer learning with partially frozen weights and biases. For two challenging datasets on reactive chemistry at surfaces and stability and elastic properties of tertiary alloys, we show that frozen transfer learning with 10-20% of the data (hundreds of datapoints) achieves similar accuracies to models trained from scratch (on thousands of datapoints). Moreover, we show that an equally accurate, but significantly more efficient surrogate model can be built using the transfer learned potential as the ground truth. In combination, we present a simulation workflow for machine learning potentials that improves data efficiency and computational efficiency.

3D fragment reassembly aims to recover the rigid poses of unordered fragment point clouds or meshes in a common object coordinate system to reconstruct the complete shape. The problem becomes particularly challenging as the number of fragments grows, since the target shape is unknown and fragments provide weak semantic cues. Existing end-to-end approaches are prone to cascading failures due to unreliable contact reasoning, most notably inaccurate fragment adjacencies. To address this, we propose Structure-Aware Reassembly (SARe), a generative framework with SARe-Gen for Euclidean-space assembly generation and SARe-Refine for inference-time refinement, with explicit contact modeling. SARe-Gen jointly predicts fracture-surface token probabilities and an inter-fragment contact graph to localize contact regions and infer candidate adjacencies. It adopts a query-point-based conditioning scheme and extracts aligned local geometric tokens at query locations from a frozen geometry encoder, yielding queryable structural representations without additional structural pretraining. We further introduce an inference-time refinement stage, SARe-Refine. By verifying candidate contact edges with geometric-consistency checks, it selects reliable substructures and resamples the remaining uncertain regions while keeping verified parts fixed, leading to more stable and consistent assemblies in the many-fragment regime. We evaluate SARe across three settings, including synthetic fractures, simulated fractures from scanned real objects, and real physically fractured scans. The results demonstrate state-of-the-art performance, with more graceful degradation and higher success rates as the fragment count increases in challenging large-scale reassembly.

By training over large-scale datasets, zero-shot monocular depth estimation (MDE) methods show robust performance in the wild but often suffer from insufficiently precise details. Although recent diffusion-based MDE approaches exhibit appealing detail extraction ability, they still struggle in geometrically challenging scenes due to the difficulty of gaining robust geometric priors from diverse datasets. To leverage the complementary merits of both worlds, we propose BetterDepth to efficiently achieve geometrically correct affine-invariant MDE performance while capturing fine-grained details. Specifically, BetterDepth is a conditional diffusion-based refiner that takes the prediction from pre-trained MDE models as depth conditioning, in which the global depth context is well-captured, and iteratively refines details based on the input image. For the training of such a refiner, we propose global pre-alignment and local patch masking methods to ensure the faithfulness of BetterDepth to depth conditioning while learning to capture fine-grained scene details. By efficient training on small-scale synthetic datasets, BetterDepth achieves state-of-the-art zero-shot MDE performance on diverse public datasets and in-the-wild scenes. Moreover, BetterDepth can improve the performance of other MDE models in a plug-and-play manner without additional re-training.

Proposed as blanket structural materials for fusion power reactors, reduced activation ferritic/martensitic (RAFM) steel undergoes volume expanding and contracting in a cyclic mode under service environment. Particularly, being subjected to significant fluxes of fusion neutrons RAFM steel suffers considerable local volume variations in the radiation damage involved regions. It is necessary to study the structure properties of the alloying elements in contraction and expansion states. In this paper we studied local substitution structures of thirteen alloying elements Al, Co, Cr, Cu, Mn, Mo, Nb, Ni, Si, Ta, Ti, V, and W in bcc Fe and calculated their substitutional energies in the volume variation range from -1.0% to 1.0%. From the structure relaxation results of the first five neighbor shells around the substitutional atom we find the relaxation in each neighbor shell keeps approximately uniform within the volume variation from -1.0% to 1.0% except those of Mn and the relaxation of the fifth neighbor shell is stronger than that of the third and forth, indicating that the lattice distortion due to the substitution atom is easier to spread in <111> direction than in other direction. The relaxation pattern and intensity are related to the size and electron structure of the substitutional atom. For some alloying elements, such as Mo, Nb, Ni, Ta, Ti and W, the substitutional energy decreases noticeably when the volume increases. Further analysis show that the substitutional energy comprises the energy variation originated from local structure relaxation and the chemical potential difference of the substitutional atom between its elemental crystalline state and the solid solution phase in bcc Fe. We think the approximately uniform relaxation of each neighbor shell around a substitutional atom give rise to a linear decrease in the substitutional energy with the increasing volume.

This paper proposes a novel approach for rendering a pre-trained Neural Radiance Field (NeRF) in real-time on resource-constrained devices. We introduce Re-ReND, a method enabling Real-time Rendering of NeRFs across Devices. Re-ReND is designed to achieve real-time performance by converting the NeRF into a representation that can be efficiently processed by standard graphics pipelines. The proposed method distills the NeRF by extracting the learned density into a mesh, while the learned color information is factorized into a set of matrices that represent the scene's light field. Factorization implies the field is queried via inexpensive MLP-free matrix multiplications, while using a light field allows rendering a pixel by querying the field a single time-as opposed to hundreds of queries when employing a radiance field. Since the proposed representation can be implemented using a fragment shader, it can be directly integrated with standard rasterization frameworks. Our flexible implementation can render a NeRF in real-time with low memory requirements and on a wide range of resource-constrained devices, including mobiles and AR/VR headsets. Notably, we find that Re-ReND can achieve over a 2.6-fold increase in rendering speed versus the state-of-the-art without perceptible losses in quality.

DEEPTHINK methods improve reasoning by generating, refining, and aggregating populations of candidate solutions, which enables strong performance on complex mathematical and scientific tasks. However, existing frameworks often lack reliable correctness signals during inference, which creates a population-enhancement bottleneck where deeper deliberation amplifies errors, suppresses correct minority solutions, and yields weak returns to additional compute. In this paper, we introduce a functional decomposition of DEEPTHINK systems and propose PRISM, a Process Reward Model (PRM)-guided inference algorithm that uses step-level verification to guide both population refinement and solution aggregation. During refinement, PRISM treats candidate solutions as particles in a PRM-defined energy landscape and reshapes the population through score-guided resampling and stochastic refinement, which concentrates probability mass on higher-quality reasoning while preserving diversity. Across mathematics and science benchmarks, PRISM is competitive with or outperforms existing DEEPTHINK methods, reaching 90.0%, 75.4%, and 71.4% with gpt-oss-20b on AIME25, HMMT25, and GPQA Diamond, respectively, while matching or exceeding gpt-oss-120b. Additionally, our analysis shows that PRISM produces consistent net-directional correction during refinement, remains reliable when the initial population contains few correct candidates, and often lies on the compute-accuracy Pareto frontier.

This paper presents a fully automated, data-driven framework for the large-scale deployment of reconfigurable intelligent surfaces (RISs) in cellular networks. Leveraging physically consistent ray tracing and empirical data from a commercial deployment in the UK, the proposed method jointly optimizes RIS placement, orientation, configuration, and base station beamforming in dense urban environments across frequency bands (corresponding to 4G, 5G, and a hypothetical 6G system). Candidate RIS locations are identified via reflection- and scattering-based heuristics using calibrated electromagnetic models within the Sionna Ray Tracing (RT) engine. Outage users are clustered to reduce deployment complexity, and the tradeoff between coverage gains and infrastructure cost is systematically evaluated. It is shown that achieving meaningful coverage improvement in urban areas requires a dense deployment of large-aperture RIS units, raising questions about cost-effectiveness. To facilitate reproducibility and future research, the complete simulation framework and RIS deployment algorithms are provided as open-source software.

It is widely agreed that reference-based super-resolution (RefSR) achieves superior results by referring to similar high quality images, compared to single image super-resolution (SISR). Intuitively, the more references, the better performance. However, previous RefSR methods have all focused on single-reference image training, while multiple reference images are often available in testing or practical applications. The root cause of such training-testing mismatch is the absence of publicly available multi-reference SR training datasets, which greatly hinders research efforts on multi-reference super-resolution. To this end, we construct a large-scale, multi-reference super-resolution dataset, named LMR. It contains 112,142 groups of 300x300 training images, which is 10x of the existing largest RefSR dataset. The image size is also much larger. More importantly, each group is equipped with 5 reference images with different similarity levels. Furthermore, we propose a new baseline method for multi-reference super-resolution: MRefSR, including a Multi-Reference Attention Module (MAM) for feature fusion of an arbitrary number of reference images, and a Spatial Aware Filtering Module (SAFM) for the fused feature selection. The proposed MRefSR achieves significant improvements over state-of-the-art approaches on both quantitative and qualitative evaluations. Our code and data would be made available soon.

While current high-resolution depth estimation methods achieve strong results, they often suffer from computational inefficiencies due to reliance on heavyweight models and multiple inference steps, increasing inference time. To address this, we introduce PatchRefiner V2 (PRV2), which replaces heavy refiner models with lightweight encoders. This reduces model size and inference time but introduces noisy features. To overcome this, we propose a Coarse-to-Fine (C2F) module with a Guided Denoising Unit for refining and denoising the refiner features and a Noisy Pretraining strategy to pretrain the refiner branch to fully exploit the potential of the lightweight refiner branch. Additionally, we introduce a Scale-and-Shift Invariant Gradient Matching (SSIGM) loss to enhance synthetic-to-real domain transfer. PRV2 outperforms state-of-the-art depth estimation methods on UnrealStereo4K in both accuracy and speed, using fewer parameters and faster inference. It also shows improved depth boundary delineation on real-world datasets like CityScape, ScanNet++, and KITTI, demonstrating its versatility across domains.

State-of-the-art language models can exhibit impressive reasoning refinement capabilities on math, science or coding tasks. However, recent work demonstrates that even the best models struggle to identify when and where to refine without access to external feedback. Outcome-based Reward Models (ORMs), trained to predict correctness of the final answer indicating when to refine, offer one convenient solution for deciding when to refine. Process Based Reward Models (PRMs), trained to predict correctness of intermediate steps, can then be used to indicate where to refine. But they are expensive to train, requiring extensive human annotations. In this paper, we propose Stepwise ORMs (SORMs) which are trained, only on synthetic data, to approximate the expected future reward of the optimal policy or V^{star}. More specifically, SORMs are trained to predict the correctness of the final answer when sampling the current policy many times (rather than only once as in the case of ORMs). Our experiments show that SORMs can more accurately detect incorrect reasoning steps compared to ORMs, thus improving downstream accuracy when doing refinements. We then train global refinement models, which take only the question and a draft solution as input and predict a corrected solution, and local refinement models which also take as input a critique indicating the location of the first reasoning error. We generate training data for both models synthetically by reusing data used to train the SORM. We find combining global and local refinements, using the ORM as a reranker, significantly outperforms either one individually, as well as a best of three sample baseline. With this strategy we can improve the accuracy of a LLaMA-2 13B model (already fine-tuned with RL) on GSM8K from 53\% to 65\% when greedily sampled.

Tool learning, which allows Large Language Models (LLMs) to leverage external tools for solving complex user tasks, has emerged as a promising avenue for extending model capabilities. However, current approaches primarily focus on data synthesis for fine-tuning LLMs to invoke tools effectively, largely ignoring how to fully stimulate the potential of the model. In this paper, we propose ToolACE-R, a novel method that introduces adaptive self-refinement for tool invocations. Our approach features a model-aware iterative training procedure that progressively incorporates more training samples based on the model's evolving capabilities. Additionally, it allows LLMs to iteratively refine their tool calls, optimizing performance without requiring external feedback. To further enhance computational efficiency, we integrate an adaptive mechanism when scaling the inference time, enabling the model to autonomously determine when to stop the refinement process. We conduct extensive experiments across several benchmark datasets, showing that ToolACE-R achieves competitive performance compared to advanced API-based models, even without any refinement. Furthermore, its performance can be further improved efficiently through adaptive self-refinement. Our results demonstrate the effectiveness of the proposed method, which is compatible with base models of various sizes, offering a promising direction for more efficient tool learning.

Many environmental remediation and energy applications (conversion and storage) for sustainability need design and development of green novel materials. Discovery processes of such novel materials are time taking and cumbersome due to large number of possible combinations and permutations of materials structures. Often theoretical studies based on Density Functional Theory (DFT) and other theories, coupled with Simulations are conducted to narrow down sample space of candidate materials, before conducting laboratory-based synthesis and analytical process. With the emergence of artificial intelligence (AI), AI techniques are being tried in this process too to ease out simulation time and cost. However tremendous values of previously published research from various parts of the world are still left as labor-intensive manual effort and discretion of individual researcher and prone to human omissions. AIMS-EREA is our novel framework to blend best of breed of Material Science theory with power of Generative AI to give best impact and smooth and quickest discovery of material for sustainability. This also helps to eliminate the possibility of production of hazardous residues and bye-products of the reactions. AIMS-EREA uses all available resources -- Predictive and Analytical AI on large collection of chemical databases along with automated intelligent assimilation of deep materials knowledge from previously published research works through Generative AI. We demonstrate use of our own novel framework with an example, how this framework can be successfully applied to achieve desired success in development of thermoelectric material for waste heat conversion.

Statistics of grain sizes and orientations in metals correlate to the material's mechanical properties. Reproducing representative volume elements for further analysis of deformation and failure in metals, like 316L stainless steel, is particularly important due to their wide use in manufacturing goods today. Two approaches, initially created for video games, were considered for the procedural generation of representative grain microstructures. The first is the Wave Function Collapse (WFC) algorithm, and the second is constraint propagation and probabilistic inference through Markov Junior, a free and open-source software. This study aimed to investigate these two algorithms' effectiveness in using reference electron backscatter diffraction (EBSD) maps and recreating a statistically similar one that could be used in further research. It utilized two stainless steel EBSD maps as references to test both algorithms. First, the WFC algorithm was too constricting and, thus, incapable of producing images that resembled EBSDs. The second, MarkovJunior, was much more effective in creating a Voronoi tessellation that could be used to create an EBSD map in Python. When comparing the results between the reference and the generated EBSD, we discovered that the orientation and volume fractions were extremely similar. With the study, it was concluded that MarkovJunior is an effective machine learning tool that can reproduce representative grain microstructures.

Perovskite solar cells (PSCs) have rapidly emerged as a leading contender in next-generation photovoltaic technologies, owing to their exceptional power conversion efficiencies and advantageous material properties. Despite these advances, challenges such as long-term stability, environmental sustainability, and scalable manufacturing continue to hinder their commercialization. Precursor additive engineering has shown promise in addressing these issues by enhancing both the performance and durability of PSCs. However, the explosive growth of scientific literature and the complex interplay of materials, processes, and device architectures make it increasingly difficult for researchers to efficiently access, organize, and utilize domain knowledge in this rapidly evolving field. To address this gap, we introduce Perovskite-R1, a specialized large language model (LLM) with advanced reasoning capabilities tailored for the discovery and design of PSC precursor additives. By systematically mining and curating 1,232 high-quality scientific publications and integrating a comprehensive library of 33,269 candidate materials, we constructed a domain-specific instruction-tuning dataset using automated question-answer generation and chain-of-thought reasoning. Fine-tuning the QwQ-32B model on this dataset resulted in Perovskite-R1, which can intelligently synthesize literature insights and generate innovative and practical solutions for defect passivation and the selection of precursor additives. Experimental validation of several model-proposed strategies confirms their effectiveness in improving material stability and performance. Our work demonstrates the potential of domain-adapted LLMs in accelerating materials discovery and provides a closed-loop framework for intelligent, data-driven advancements in perovskite photovoltaic research.

Text-guided 3D editing aims to precisely edit semantically relevant local 3D regions, which has significant potential for various practical applications ranging from 3D games to film production. Existing methods typically follow a view-indiscriminate paradigm: editing 2D views indiscriminately and projecting them back into 3D space. However, they overlook the different cross-view interdependencies, resulting in inconsistent multi-view editing. In this study, we argue that ideal consistent 3D editing can be achieved through a progressive-views paradigm, which propagates editing semantics from the editing-salient view to other editing-sparse views. Specifically, we propose Pro3D-Editor, a novel framework, which mainly includes Primary-view Sampler, Key-view Render, and Full-view Refiner. Primary-view Sampler dynamically samples and edits the most editing-salient view as the primary view. Key-view Render accurately propagates editing semantics from the primary view to other key views through its Mixture-of-View-Experts Low-Rank Adaption (MoVE-LoRA). Full-view Refiner edits and refines the 3D object based on the edited multi-views. Extensive experiments demonstrate that our method outperforms existing methods in editing accuracy and spatial consistency.

Super resolution techniques can enhance the spatial resolution of remote sensing images, enabling more efficient large scale earth observation applications. While single image SR methods enhance low resolution images, they neglect valuable complementary information from auxiliary data. Reference based SR can be interpreted as an information fusion task, where historical high resolution reference images are combined with current LR observations. However, existing RefSR methods struggle with real world complexities, such as cross sensor resolution gap and significant land cover changes, often leading to under generation or over reliance on reference image. To address these challenges, we propose CRefDiff, a novel controllable reference guided diffusion model for real world remote sensing image SR. To address the under generation problem, CRefDiff leverages a powerful generative prior to produce accurate structures and textures. To mitigate over reliance on the reference, we introduce a dual branch fusion mechanism that adaptively fuse both local and global information from the reference image. Moreover, the dual branch design enables reference strength control during inference, enhancing the models interactivity and flexibility. Finally, the Better Start strategy is proposed to significantly reduce the number of denoising steps, thereby accelerating the inference process. To support further research, we introduce RealRefRSSRD, a new real world RefSR dataset for remote sensing images, consisting of HR NAIP and LR Sentinel2 image pairs with diverse land cover changes and significant temporal gaps. Extensive experiments on RealRefRSSRD show that CRefDiff achieves SOTA performance and improves downstream tasks.

Pre-trained code language models have achieved promising performance in code generation and improved the programming efficiency of human developers. However, their self-refinement capability is typically overlooked by the existing evaluations of code LMs, which focus only on the accuracy of the one-time prediction. For the cases when code LMs fail to implement the correct program, developers actually find it hard to debug and fix the faulty prediction since it is not written by the developers themselves. Unfortunately, our study reveals that code LMs cannot efficiently self-refine their faulty generations as well. In this paper, we propose CYCLE framework, learning to self-refine the faulty generation according to the available feedback, such as the execution results reported by the test suites. We evaluate CYCLE on three popular code generation benchmarks, HumanEval, MBPP, and APPS. The results reveal that CYCLE successfully maintains, sometimes improves, the quality of one-time code generation, while significantly improving the self-refinement capability of code LMs. We implement four variants of CYCLE with varied numbers of parameters across 350M, 1B, 2B, and 3B, and the experiments show that CYCLE consistently boosts the code generation performance, by up to 63.5%, across benchmarks and varied model sizes. We also notice that CYCLE outperforms code LMs that have 3times more parameters in self-refinement.

Materials discovery requires navigating vast chemical and structural spaces while satisfying multiple, often conflicting, objectives. We present LLM-guided Evolution for MAterials design (LLEMA), a unified framework that couples the scientific knowledge embedded in large language models with chemistry-informed evolutionary rules and memory-based refinement. At each iteration, an LLM proposes crystallographically specified candidates under explicit property constraints; a surrogate-augmented oracle estimates physicochemical properties; and a multi-objective scorer updates success/failure memories to guide subsequent generations. Evaluated on 14 realistic tasks spanning electronics, energy, coatings, optics, and aerospace, LLEMA discovers candidates that are chemically plausible, thermodynamically stable, and property-aligned, achieving higher hit-rates and stronger Pareto fronts than generative and LLM-only baselines. Ablation studies confirm the importance of rule-guided generation, memory-based refinement, and surrogate prediction. By enforcing synthesizability and multi-objective trade-offs, LLEMA delivers a principled pathway to accelerate practical materials discovery. Code: https://github.com/scientific-discovery/LLEMA

Much of the recent progress made in image classification research can be credited to training procedure refinements, such as changes in data augmentations and optimization methods. In the literature, however, most refinements are either briefly mentioned as implementation details or only visible in source code. In this paper, we will examine a collection of such refinements and empirically evaluate their impact on the final model accuracy through ablation study. We will show that, by combining these refinements together, we are able to improve various CNN models significantly. For example, we raise ResNet-50's top-1 validation accuracy from 75.3% to 79.29% on ImageNet. We will also demonstrate that improvement on image classification accuracy leads to better transfer learning performance in other application domains such as object detection and semantic segmentation.

Large Language Models (LLMs) demonstrate remarkable capabilities in various reasoning tasks. However, they encounter significant challenges when it comes to scientific reasoning, particularly in physics, which requires not only mathematical reasoning but also factual and conceptual understanding. When addressing complex physics problems, LLMs typically face three key issues: problem miscomprehension, incorrect concept application, and computational errors. While each of these problems can be addressed individually, there is a need for a generalized approach that can tackle all three issues simultaneously. To address this, we introduce Mixture of Refinement Agents (MoRA), a novel agentic refinement framework that iteratively refines the LLM generated base solution by correcting the aforementioned errors, resulting in a significant performance improvement for open-source LLMs. Our approach aims to bridge the gap between opensource LLMs and GPT-4o by utilizing the latter as error identifier to guide these refinement agents. We evaluate our approach on the SciEval and MMLU subsets along with our own physics dataset (PhysicsQA). MoRA significantly improves the performance of Llama-3-70B and Gemma-2-27B on these datasets, achieving up to a 16% increase in final answer accuracy.

While Large Language Models (LLMs) have revolutionized code generation, standard "System 1" approaches, generating solutions in a single forward pass, often hit a performance ceiling when faced with complex algorithmic tasks. Existing iterative refinement strategies attempt to bridge this gap at inference time, yet they predominantly rely on external oracles, execution feedback, or computationally expensive prompt-response cycles. In this work, we propose ReflexiCoder, a novel reinforcement learning (RL) framework that internalizes the structured reasoning trajectory, encompassing initial generation, bug and optimization aware reflection, and self-correction, directly into the model's weights. Unlike prior methods, ReflexiCoder shifts the paradigm from external-dependent refinement to an intrinsic, fully autonomous self-reflection and self-correction capabilities at inference time. We utilize an RL-zero training paradigm with granular reward functions to optimize the entire reflection-correction trajectory, teaching the model how to debug without reliance on ground-truth feedback or execution engines at inference time. Extensive experiments across seven benchmarks demonstrate that our ReflexiCoder-8B establishes a new state-of-the-art (SOTA) among leading open-source models in the 1.5B-14B range, achieving 94.51% (87.20%) on HumanEval (Plus), 81.80% (78.57%) on MBPP (Plus), 35.00% on BigCodeBench, 52.21% on LiveCodeBench, and 37.34% on CodeForces in a single-attempt setting, rivaling or surpassing proprietary models like GPT-5.1. Notably, our framework is significantly more token-efficient than base models, reducing inference-time compute overhead by approximately 40% through disciplined, high-speed reasoning and reflection patterns. Source code is available at https://github.com/juyongjiang/ReflexiCoder.

In this report, we introduce UltraShape 1.0, a scalable 3D diffusion framework for high-fidelity 3D geometry generation. The proposed approach adopts a two-stage generation pipeline: a coarse global structure is first synthesized and then refined to produce detailed, high-quality geometry. To support reliable 3D generation, we develop a comprehensive data processing pipeline that includes a novel watertight processing method and high-quality data filtering. This pipeline improves the geometric quality of publicly available 3D datasets by removing low-quality samples, filling holes, and thickening thin structures, while preserving fine-grained geometric details. To enable fine-grained geometry refinement, we decouple spatial localization from geometric detail synthesis in the diffusion process. We achieve this by performing voxel-based refinement at fixed spatial locations, where voxel queries derived from coarse geometry provide explicit positional anchors encoded via RoPE, allowing the diffusion model to focus on synthesizing local geometric details within a reduced, structured solution space. Our model is trained exclusively on publicly available 3D datasets, achieving strong geometric quality despite limited training resources. Extensive evaluations demonstrate that UltraShape 1.0 performs competitively with existing open-source methods in both data processing quality and geometry generation. All code and trained models will be released to support future research.

In the search for novel intermetallic ternary alloys, much of the effort goes into performing a large number of ab-initio calculations covering a wide range of compositions and structures. These are essential to build a reliable convex hull diagram. While density functional theory (DFT) provides accurate predictions for many systems, its computational overheads set a throughput limit on the number of hypothetical phases that can be probed. Here, we demonstrate how an ensemble of machine-learning spectral neighbor-analysis potentials (SNAPs) can be integrated into a workflow for the construction of accurate ternary convex hull diagrams, highlighting regions fertile for materials discovery. Our workflow relies on using available binary-alloy data both to train the SNAP models and to create prototypes for ternary phases. From the prototype structures, all unique ternary decorations are created and used to form a pool of candidate compounds. The SNAPs are then used to pre-relax the structures and screen the most favourable prototypes, before using DFT to build the final phase diagram. As constructed, the proposed workflow relies on no extra first-principles data to train the machine-learning surrogate model and yields a DFT-level accurate convex hull. We demonstrate its efficacy by investigating the Cu-Ag-Au and Mo-Ta-W ternary systems.

Lensless imaging offers a significant opportunity to develop ultra-compact cameras by removing the conventional bulky lens system. However, without a focusing element, the sensor's output is no longer a direct image but a complex multiplexed scene representation. Traditional methods have attempted to address this challenge by employing learnable inversions and refinement models, but these methods are primarily designed for 2D reconstruction and do not generalize well to 3D reconstruction. We introduce GANESH, a novel framework designed to enable simultaneous refinement and novel view synthesis from multi-view lensless images. Unlike existing methods that require scene-specific training, our approach supports on-the-fly inference without retraining on each scene. Moreover, our framework allows us to tune our model to specific scenes, enhancing the rendering and refinement quality. To facilitate research in this area, we also present the first multi-view lensless dataset, LenslessScenes. Extensive experiments demonstrate that our method outperforms current approaches in reconstruction accuracy and refinement quality. Code and video results are available at https://rakesh-123-cryp.github.io/Rakesh.github.io/

Language models (LMs) have recently shown remarkable performance on reasoning tasks by explicitly generating intermediate inferences, e.g., chain-of-thought prompting. However, these intermediate inference steps may be inappropriate deductions from the initial context and lead to incorrect final predictions. Here we introduce REFINER, a framework for finetuning LMs to explicitly generate intermediate reasoning steps while interacting with a critic model that provides automated feedback on the reasoning. Specifically, the critic provides structured feedback that the reasoning LM uses to iteratively improve its intermediate arguments. Empirical evaluations of REFINER on three diverse reasoning tasks show significant improvements over baseline LMs of comparable scale. Furthermore, when using GPT-3.5 or ChatGPT as the reasoner, the trained critic significantly improves reasoning without finetuning the reasoner. Finally, our critic model is trained without expensive human-in-the-loop data but can be substituted with humans at inference time.

Recent advancements in 3D object reconstruction have been remarkable, yet most current 3D models rely heavily on existing 3D datasets. The scarcity of diverse 3D datasets results in limited generalization capabilities of 3D reconstruction models. In this paper, we propose a novel framework for boosting 3D reconstruction with multi-view refinement (MVBoost) by generating pseudo-GT data. The key of MVBoost is combining the advantages of the high accuracy of the multi-view generation model and the consistency of the 3D reconstruction model to create a reliable data source. Specifically, given a single-view input image, we employ a multi-view diffusion model to generate multiple views, followed by a large 3D reconstruction model to produce consistent 3D data. MVBoost then adaptively refines these multi-view images, rendered from the consistent 3D data, to build a large-scale multi-view dataset for training a feed-forward 3D reconstruction model. Additionally, the input view optimization is designed to optimize the corresponding viewpoints based on the user's input image, ensuring that the most important viewpoint is accurately tailored to the user's needs. Extensive evaluations demonstrate that our method achieves superior reconstruction results and robust generalization compared to prior works.

Computer Use Agents (CUAs) fundamentally rely on graphical user interface (GUI) grounding to translate language instructions into executable screen actions, but editing-level grounding in dense coding interfaces, where sub-pixel accuracy is required to interact with dense IDE elements, remains underexplored. Existing approaches typically rely on single-shot coordinate prediction, which lacks a mechanism for error correction and often fails in high-density interfaces. In this technical report, we conduct an empirical study of pixel-precise cursor localization in coding environments. Instead of a single-step execution, our agent engages in an iterative refinement process, utilizing visual feedback from previous attempts to reach the target element. This closed-loop grounding mechanism allows the agent to self-correct displacement errors and adapt to dynamic UI changes. We evaluate our approach across GPT-5.4, Claude, and Qwen on a suite of complex coding benchmarks, demonstrating that multi-turn refinement significantly outperforms state-of-the-art single-shot models in both click precision and overall task success rate. Our results suggest that iterative visual reasoning is a critical component for the next generation of reliable software engineering agents. Code: https://github.com/microsoft/precision-cua-bench.

The caliber and configuration of retinal blood vessels serve as important biomarkers for various diseases and medical conditions. A thorough analysis of the retinal vasculature requires the segmentation of the blood vessels and their classification into arteries and veins, typically performed on color fundus images obtained by retinography. However, manually performing these tasks is labor-intensive and prone to human error. While several automated methods have been proposed to address this task, the current state of art faces challenges due to manifest classification errors affecting the topological consistency of segmentation maps. In this work, we introduce RRWNet, a novel end-to-end deep learning framework that addresses this limitation. The framework consists of a fully convolutional neural network that recursively refines semantic segmentation maps, correcting manifest classification errors and thus improving topological consistency. In particular, RRWNet is composed of two specialized subnetworks: a Base subnetwork that generates base segmentation maps from the input images, and a Recursive Refinement subnetwork that iteratively and recursively improves these maps. Evaluation on three different public datasets demonstrates the state-of-the-art performance of the proposed method, yielding more topologically consistent segmentation maps with fewer manifest classification errors than existing approaches. In addition, the Recursive Refinement module within RRWNet proves effective in post-processing segmentation maps from other methods, further demonstrating its potential. The model code, weights, and predictions will be publicly available at https://github.com/j-morano/rrwnet.

Writing GPU kernels is a challenging task and critical for AI systems' efficiency. It is also highly iterative: domain experts write code and improve performance through execution feedback. Moreover, it presents verifiable rewards like correctness and speedup, making it a natural environment to apply Reinforcement Learning (RL). To explicitly incorporate the iterative nature of this process into training, we develop a flexible multi-turn RL recipe that addresses unique challenges encountered in real-world settings, such as learning from long trajectories and effective reward attribution across turns. We present Kevin - K(ernel D)evin, the first model trained with multi-turn RL for CUDA kernel generation and optimization. In our evaluation setup, Kevin shows significant gains over its base model (QwQ-32B), improving correctness of generated kernels (in pure CUDA) from 56% to 82% and mean speedup from 0.53x to 1.10x of baseline (PyTorch Eager), and surpassing frontier models like o4-mini (0.78x). Finally, we study its behavior across test-time scaling axes: we found scaling serial refinement more beneficial than parallel sampling. In particular, when given more refinement turns, Kevin shows a higher rate of improvement.

Recent advancements in large language models (LLMs) have demonstrated that progressive refinement, rather than providing a single answer, results in more accurate and thoughtful outputs. However, existing methods often rely heavily on supervision signals to evaluate previous responses, making it difficult to assess output quality in more open-ended scenarios effectively. Additionally, these methods are typically designed for specific tasks, which limits their generalization to new domains. To address these limitations, we propose Progressive Thought Refinement (PTR), a framework that enables LLMs to refine their responses progressively. PTR operates in two phases: (1) Thought data construction stage: We propose a weak and strong model collaborative selection strategy to build a high-quality progressive refinement dataset to ensure logical consistency from thought to answers, and the answers are gradually refined in each round. (2) Thought-Mask Fine-Tuning Phase: We design a training structure to mask the "thought" and adjust loss weights to encourage LLMs to refine prior thought, teaching them to implicitly understand "how to improve" rather than "what is correct." Experimental results show that PTR significantly enhances LLM performance across ten diverse tasks (avg. from 49.6% to 53.5%) without task-specific fine-tuning. Notably, in more open-ended tasks, LLMs also demonstrate substantial improvements in the quality of responses beyond mere accuracy, suggesting that PTR truly teaches LLMs to self-improve over time.

Modern materials science has historically been founded on combining restricted subsets of the periodic table, favoring high-purity, few-element systems. However, the demands of an emerging circular economy, together with the need to understand materials behavior under planetary and industrial extremes, increasingly require mastering Mendeleev materials - chemically and structurally complex systems that span large portions of the periodic table. In these regimes, current universal machine-learning interatomic potentials often fail, largely due to systematic gaps in traditional training datasets that heavily emphasize low-energy, near-equilibrium structures. We address this limitation by introducing a chemistry-agnostic, information-entropy-maximization protocol for data generation. By decoupling structural sampling from thermodynamic bias, our approach provides a robust physical prior for atomic interactions across the entire periodic table, including regimes far from equilibrium and under extreme conditions. Training a Graph Atomic Cluster Expansion (GRACE) model on the resulting statistically maximized entropy (SMAX) dataset yields markedly improved robustness across a range of stringent benchmarks. These include large-strain phase transformations in tin, defect evolution in tungsten-based alloys, and catalytic reaction barrier prediction. More broadly, our approach establishes a scalable and principled methodology for navigating the vast chemical and configurational space relevant to future materials design. It enables a paradigm of discovery by simulation in which unbiased sampling protocols autonomously resolve emergent structures in multi-elemental mixtures-such as systems containing the nine most abundant elements in the Earth's crust-without reliance on a priori chemical assumptions.

Computer-aided design (CAD) is vital to modern manufacturing, yet model creation remains labor-intensive and expertise-heavy. To enable non-experts to translate intuitive design intent into manufacturable artifacts, recent large language models-based text-to-CAD efforts focus on command sequences or script-based formats like CadQuery. However, these formats are kernel-dependent and lack universality for manufacturing. In contrast, the Standard for the Exchange of Product Data (STEP, ISO 10303) file is a widely adopted, neutral boundary representation (B-rep) format directly compatible with manufacturing, but its graph-structured, cross-referenced nature poses unique challenges for auto-regressive LLMs. To address this, we curate a dataset of ~40K STEP-caption pairs and introduce novel preprocessing tailored for the graph-structured format of STEP, including a depth-first search-based reserialization that linearizes cross-references while preserving locality and chain-of-thought(CoT)-style structural annotations that guide global coherence. We integrate retrieval-augmented generation to ground predictions in relevant examples for supervised fine-tuning, and refine generation quality through reinforcement learning with a specific Chamfer Distance-based geometric reward. Experiments demonstrate consistent gains of our STEP-LLM in geometric fidelity over the Text2CAD baseline, with improvements arising from multiple stages of our framework: the RAG module substantially enhances completeness and renderability, the DFS-based reserialization strengthens overall accuracy, and the RL further reduces geometric discrepancy. Both metrics and visual comparisons confirm that STEP-LLM generates shapes with higher fidelity than Text2CAD. These results show the feasibility of LLM-driven STEP model generation from natural language, showing its potential to democratize CAD design for manufacturing.

Accelerated materials discovery is an urgent demand to drive advancements in fields such as energy conversion, storage, and catalysis. Property-directed generative design has emerged as a transformative approach for rapidly discovering new functional inorganic materials with multiple desired properties within vast and complex search spaces. However, this approach faces two primary challenges: data scarcity for functional properties and the multi-objective optimization required to balance competing tasks. Here, we present a multi-property-directed generative framework designed to overcome these limitations and enhance site symmetry-compliant crystal generation beyond P1 (translational) symmetry. By incorporating Wyckoff-position-based data augmentation and transfer learning, our framework effectively handles sparse and small functional datasets, enabling the generation of new stable materials simultaneously conditioned on targeted space group, band gap, and formation energy. Using this approach, we identified previously unknown thermodynamically and lattice-dynamically stable semiconductors in tetragonal, trigonal, and cubic systems, with bandgaps ranging from 0.13 to 2.20 eV, as validated by density functional theory (DFT) calculations. Additionally, we assessed their thermoelectric descriptors using DFT, indicating their potential suitability for thermoelectric applications. We believe our integrated framework represents a significant step forward in generative design of inorganic materials.

Generative modeling has emerged as a promising approach for crystal structure discovery. However, existing LLM-based generative models struggle with low-level atomic precision, while diffusion-based methods fall short in integrating high-level scientific knowledge. As a result, generated structures are often invalid, unstable, or do not possess desirable properties. To address this gap, we propose CrystalReasoner (\method), an end-to-end LLM framework that generates crystal structures from natural language instructions through reasoning and alignment. \method introduces physical priors as thinking tokens, which include crystallographic symmetry, local coordination environments and predicted physical properties before generating atomic coordinates. This bridges the gap between natural language and 3D structures. \method then employs reinforcement learning (RL) with a multi-objective, dense reward function to align generation with physical validity, chemical consistency, and thermodynamic stability. For property-conditioned tasks, we design task-specific reward functions and train specialized models for discrete constraints (e.g., space group) and continuous properties (e.g., elasticity, thermal expansion). Empirical results demonstrate that compared to prior works and baselines without thinking traces or RL, \method obtains better performance on diverse metrics, triples S.U.N. ratio, and achieves better performance for property conditioned generation. \method also exhibits adaptive reasoning, increasing reasoning lengths as the number of atoms increases. Our work demonstrates the potential of leveraging thinking traces and RL for generating valid, stable, and property-conditioned crystal structures. Please see our work at https://crystalreasoner.github.io/ .

Finetuning large language models on instruction data is crucial for enhancing pre-trained knowledge and improving instruction-following capabilities. As instruction datasets proliferate, selecting optimal data for effective training becomes increasingly important. This work addresses the question: How can we determine the optimal subset of data for effective training? While existing research often emphasizes local criteria like instance quality for subset selection, we argue that a global approach focused on data diversity is more critical. Our method employs k-means clustering to ensure the selected subset effectively represents the full dataset. We propose an iterative refinement method inspired by active learning techniques to resample instances from clusters, reassessing each cluster's importance and sampling weight in every training iteration. This approach reduces the effect of outliers and automatically filters out clusters containing low-quality data. Through extensive evaluation across natural language reasoning, general world knowledge, code and math reasoning tasks, and by fine-tuning models from various families, we observe consistent improvements, achieving a 7% increase over random selection and a 3.8% improvement over state-of-the-art sampling methods. Our work highlights the significance of diversity-first sampling when finetuning LLMs to enhance performance across a broad array of evaluation tasks. Our code is available at https://github.com/for-ai/iterative-data-selection.