001 Deep Learning for Accelerated Long-Horizon Forecasting of Multicomponent Multiphase Microstructure Evolution in High-Entropy Alloys arXiv Paper H. Razavi, N. Moelans Yesterday 002 Vibe-FDTR: An agent-oriented framework for reproducible frequency-domain thermoreflectance data analysis arXiv Paper Fuwei Yang et al. Yesterday 003 MatCreatioNN: Machine learning-guided computational discovery of photocatalysts for environmental applications arXiv Paper Satya Kokonda 2 days ago 004 PUDA: An AI-Native Hardware Harness for Self-Driving Laboratories arXiv Paper Zekun Ren, Hongzhao Tan et al. 2 days ago 005 Catalyst Diffusion Transformer: Generative Inverse Design of Heterogeneous Catalysts arXiv Paper Hayoung Doo, Dong Hyeon Mok et al. 4 days ago 006 Harnessing X-ray Absorption Spectroscopy Data through Multimodal Mining of Battery Literature arXiv Paper Tanjin He, Aikaterini Vriza et al. 5 days ago 007 VecTree-RAG: An Agentic Retrieval-Augmented Generation Framework Combining Vector and Tree Retrieval for Efficiency and Accuracy arXiv Paper Xinyan Zhong, Yuwei Shi et al. 6 days ago 008 pyALDIC: A Python Implementation of Augmented Lagrangian Digital Image Correlation with a GUI, Adaptive Meshing, and Mask-Aware Subset Splitting arXiv Paper Zixiang Tong, Jin Yang Jul 23 009 Generative and multimodal AI for materials prediction and design: Progress, challenges, and perspectives arXiv Paper Xianyuan Liu, Charles Anjah et al. Jul 22 010 Reading and Steering Representations of Materials-Science Mechanisms in an Open-Weight Language Model arXiv Paper Markus J. Buehler Jul 22 011 Scalable Low-Cost Laboratory Automation: A Digital Twin-Integrated Robotic Platform for Autonomous Liquid Handling (RAINBOT) arXiv Paper Mohamed Rami Ayeche, Souhil Sid et al. Jul 22 012 ATLAS: A Foundation Neural Sampler for Amorphous Materials arXiv Paper Mouyang Cheng, Denis Blessing et al. Jul 21 013 Chemical filters for ultra-high-throughput materials screening and generation arXiv Paper Kinga O. Mastej, Panyalak Detrattanawichai et al. Jul 20 014 GQD-AdsNet: Graph Neural Networks Unlock Rapid Exploration of Transition Metal Adsorption on Graphene Quantum Dots arXiv Paper L. Goncebat, Rodrigo Echeveste et al. Jul 20 015 Harnessing disorder to decouple extension and shear in kirigami metamaterials arXiv Paper Haomin Yu, Hanxun Jin et al. Jul 18 016 Mapping Order in Semicrystalline Polymers using Machine Learning of Nanobeam Electron Diffraction arXiv Paper Nicholas Marchese, Arthur R C McCray et al. Jul 18 017 Full-data accuracy with fewer labels for training and fine-tuning machine-learning force fields arXiv Paper Sheng Bi, Yi-Ze Wang et al. Jul 16 018 Microstructure-Conditioned Surrogate Models for Graded Multiscale Optimization of Mycelium Composites arXiv Paper J. Storm, I. Rocha et al. Jul 15 019 DeepCormack: Fermi surface tomography using model-based data-driven algorithms arXiv Paper Georg F. B. Lovric, Bryn Drury et al. Jul 14 020 CatRetriever: Contrastive Representation Learning for Slab-to-Bulk Retrieval in Generative Catalyst Discovery arXiv Paper Jungho Oh, Woosung Kim et al. Jul 13 021 Answer-Conditioned Chain-of-Thought Distillation for Few-Shot Industrial Vision with Small VLMs arXiv Paper S. Rao Jul 12 022 Edge Cluster Expansion with Radial Rotary Attention for Interatomic Potentials arXiv Paper Zemin Xu, Wenbo Xie et al. Jul 12 023 When is the combined load identifiable from a stress-intensity profile? A coupled forward-inverse study on SIFBench finite-element data arXiv Paper G. Cirrincione, Filippo Grassia Jul 12 024 The evolution of AI from image interpretation toward scientific inference in nanoparticle electron microscopy arXiv Paper E. Toulkeridou, Jiafei Li et al. Jul 11 025 Toward Auditable AI Scientists: A Hypothesis Evolution Protocol for LLM Agents arXiv Paper Izumi Takahara, Teruyasu Mizoguchi Jul 10 026 An Autonomous Scientific Knowledge Generation Framework for AI-Driven Scientific Discovery arXiv Paper Dibakar Datta Jul 9 027 Bayesian Optimization of Genetic Algorithm Hyperparameters in a Multi-Fidelity Framework for Efficient Lattice Material Design arXiv Paper Sergei Zorkaltsev, Maciej Haranczyk et al. Jul 8 028 PHITSBench: an execution-scored benchmark for AI-assisted PHITS radiation-transport input generation using natural language arXiv Paper Xianglin Ji, Svetlana V. Boriskina Jul 8 029 From Closed-Loop Optimization to Open Decision Making: Coupled Digital Twins for Predictive and Autonomous Microscopy arXiv Paper Yu Liu, B. Slautin et al. Jul 7 030 EquiFiLM: Charge-Conditioned Equivariant Force Fields via Feature-wise Linear Modulation arXiv Paper Samuel Sahel-Schackis, K. Nomura et al. Jul 6 031 MatPhaseBench: A Semantics-Guided Benchmark for Materials Phase Diagrams Understanding arXiv Paper Han Wang, Sihan Liang et al. Jul 3 032 Grounded autonomous research: a fault-tolerant LLM pipeline from corpus to manuscript in frontier computational physics arXiv Paper Haonan Huang Jul 2 033 Graph-Native Reinforcement Learning Enables Traceable Scientific Hypothesis Generation through Conceptual Recombination arXiv Paper S. Pal, Shashwat Sourav et al. Jul 1 034 Optimal Resource Utilization for Autonomous Laboratory Orchestrators arXiv Paper Austin McDannald, Julia Tisaranni et al. Jul 1 035 From Materials Database to Materials Bank: Assetizing Data for AI Driven Materials Innovation arXiv Paper Chenyao Ma, Di Zhang et al. Jun 30 036 Atompack: A Storage and Distribution Layer for Read-Heavy Atomistic ML Training Datasets arXiv Paper Ali Ramlaoui, Daniel T. Speckhard et al. Jun 29 037 Optimizing Expert-Designed Crystal Graph Networks for Band-Gap Prediction with an Autonomous LLM Research Loop arXiv Paper Chenmu Zhang, Boris I. Yakobson Jun 29 038 Unlocking the Visual Record of Materials Science: A Large-Scale Multimodal Dataset from Scientific Literature arXiv Paper Subham Ghosh, Shubham Tiwari et al. Jun 29 039 Geometric Algebra Meets Cartesian Tensors: Higher-Order Equivariance for Interatomic Potentials arXiv Paper Can Polat, E. Serpedin et al. Jun 28 040 Interpretable Inverse Design of Metal-Organic Frameworks with Large Language Model Agents arXiv Paper Kyungmin Nam, Seunghee Han et al. Jun 28 041 STEMGym: Benchmarking Sequential Decision-Making under Dose Budgets in Autonomous Electron Microscopy arXiv Paper Can Polat, E. Serpedin et al. Jun 28 042 MALOQ: Massively Accelerated Learning of Operators for Quantum Transport arXiv Paper M. Kaniselvan, A. Maeder et al. Jun 27 043 On Surrogate Modeling of Static Response of AM Short-Fiber Thermoplastics Using Graph Neural Networks arXiv Paper P. Pathak, Vipin Kumar et al. Jun 27 044 Projection-based coupling of infrared thermography and stereocorrelation-based digital image correlation arXiv Paper Jendrik-Alexander Tröger et al. Jun 27 045 Surrogate-Gated Generation and Foundation-Model Embeddings for Bayesian Materials Design arXiv Paper Sk Md Ahnaf Akif Alvi, Jan Janssen et al. Jun 26 046 Physics-governed executable modelling of triboelectric nanogenerators arXiv Paper Hongfa Zhao, Baiqiao Wang et al. Jun 22 047 Substitution-Based Analysis of Structural Novelty for Generative Models of Materials arXiv Paper Masahiro Negishi, Aron Walsh Jun 22 048 SVGym (SciVerseGym): An Environment for Reinforcement Learning and Bayesian Optimization in Crystal Discovery arXiv Paper Bin Cao Jun 21 049 Accurate identification and measurement of the precipitate area by two-stage deep neural networks in novel chromium-based alloys arXiv Paper Zeyu Xia, Kan Ma et al. Jun 20 050 Atomistic Language Models Understand and Generate Materials arXiv Paper Sathya Edamadaka, Krithik Ramesh et al. Jun 19 051 Computational references are not experiments: pre-registered validation of machine-learned sodium-cathode voltages arXiv Paper K. Vepa Jun 19 052 AdsMind: A Physics-Grounded Multi-Agent System for Self-Correcting Discovery of Adsorption Configurations on Heterogeneous Catalyst Surfaces arXiv Paper Zongming Zhang, Yuyang Lou et al. Jun 17 053 Equivariant Graph Neural Networks Improve Optical Spectra Prediction for Materials Screening arXiv Paper Kasper Helverskov Petersen, F. Cornet et al. Jun 17 054 LLM-Guided Test-Time Discovery of Quantum-Chemical Approximation Algorithms arXiv Paper Masaya Hagai, Yuta Suzuki et al. Jun 17 055 Robust and Interpretable Adaptation of Equivariant Materials Foundation Models via Sparsity-promoting Fine-tuning arXiv Paper Youngwoo Cho, Seunghoon Yi et al. Jun 17 056 Toward Controllable Catalyst Inverse Design via Large-Scale Autoregressive Pretraining arXiv Paper Dong Hyeon Mok, Jonggeol Na et al. Jun 16 057 InvDesMobility: a reliability-gated first-principles feedback framework for closed-loop materials discovery arXiv Paper Wen-Kao Li, Ze-Feng Gao et al. Jun 15 058 Physics-Informed Attention Mechanism and Generalization Capability of Deep Learning-Based Grain Growth Evolution Prediction arXiv Paper Pungponhavoan Tep, Marc Bernacki Jun 15 059 Sycophancy as Material Failure under Pushback Loading: A Multi-Axis Characterization Across Three Loading Cases and up to Seventeen Material Charges arXiv Paper Ferdinand M. Schessl Jun 15 060 Learning ground state observables from quantum computing experiments arXiv Paper Ben Jaderberg, Freya Shah et al. Jun 14