Materials Discovery

Ask about this topic

Latest papers

CardsList

36 papers8 papers in the last four weeks, up 100% on the four weeks before. 0.1% of all new papers.

  1. Thermodynamics-Informed Learning Captures Hierarchical Hydrogen-Bond Networks in Deep Eutectic Solvents

    Nov 4, 2026Yanpeng Ye, Chaoran Duan, Mian Xu +1Materials DiscoveryMolecular Property Prediction

    Clean Energy Research Platform, Physical Science and Engineering Division (PSE), King Abdullah University of Science and Technology, Thuwal 23955-6900, Saudi Arabia · Key Laboratory of the Three Gorges Reservoir Region’s Eco-environments, Ministry of Education, Institute of Environment and Ecology, Chongqing University, Chongqing 400045, China

  2. Organizational Learning in Materials Discovery Campaigns: Which Databases, Calculations, and Agent Teams Pay Off

    Nov 2, 2026Kinston Ackölf, Taylor D. SparksMaterials DiscoveryData Integration

    Department of Materials Science and Engineering, The University of Utah, Salt Lake City, UT 84112, USA

  3. Framework-Conditional Open Materials Generation

    Oct 29, 2026Maya M. Martirossyan, Hillary Pan, Philipp Höllmer +1Crystal Structure GenerationMaterials Discovery

    NYU Langone Health · New York University

  4. MatOS: An Agent Operating System for Materials Research

    Oct 25, 2026Dingyang Lyu, Jing Gao, Zhonghao Chang +13Autonomous Research AgentsLLM Agent Workflow Optimization

    Zhongguancun Academy · Zhongguancun Institute of Artificial Intelligence, Beijing, China

  5. Probing the limits of forward screening and inverse design of crystal materials

    Oct 23, 2026Zhilong Song, Zijun Pang, Lixue ChengMaterials DiscoveryInverse Design

    Department of Chemistry, Hong Kong University of Science and Technology, Kowloon, Hong Kong 999077, China · IAS Center for AI for Scientific Discoveries, Hong Kong University of Science and Technology, Kowloon, Hong Kong 999077, China · Department of Chemical and Biological Engineering, Hong Kong University of Science and Technology, Kowloon, Hong Kong 999077, China

  6. PYTHIA, a transferable machine learning framework for simultaneous defect and adsorption site optimization

    Oct 22, 2026Ioannis Kouroudis, Zhaosu Gu, Poonam +2Materials DiscoveryTransfer Learning

    Chair of Simulation of Nanosystems for Energy Conversion, Department of Electrical Engineering, TUM School of Computation, Information and Technology, Atomistic Modeling Center (AMC), Munich Data Science Institute (MDSI), Technical University of Munich, Hans-Piloty-Straße 1, 85748 Garching, Germany · Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, Berlin, Germany

  7. Orbitol: Crystal Generation on Wyckoff Orbits

    Oct 21, 2026Ivan Žugec, Joshua Rosenthal, Ivor Lončarić +2Crystal Structure GenerationMaterials Discovery

    Atomic Intelligence, Zagreb, Croatia · University of Amsterdam · Ruđer Bošković Institute

  8. Complex materials engineering via Provenance Action Graphs: potential, structure and demonstration

    Oct 13, 2026Yevgeny Rakita, Paul Todd, James R. Neilson +1Materials DiscoveryMaterials Science

    Department of Materials Engineering, Ben Gurion University of the Negev, Beer-Sheva, Israel · Department of Chemistry, Colorado State University, Fort Collins, CO 80523 · Department Materials, University of California, Santa Barbara, Santa Barbara, CA 93106

  9. Agentic-MatriBO: Capability-Compiled Agentic Bayesian Optimization for Materials and Chemical Design

    Oct 13, 2026Yu Zeng, Yuchuan Chen, Ziyue Zhang +5Materials DiscoveryBayesian Optimization

    DP Technology, Beijing, China

  10. OxiGen: Oxidation-State-Aware Crystal Generation

    Oct 6, 2026Dylan John, Kim E. Jelfs, Alex M. Ganose +1Constrained Generative ModelingCrystal Structure Generation

    Department of Chemistry, Imperial College London · Department of Electrical and Electronic Engineering, Imperial College London

  11. CrystalJev: calibrated foundation-model probabilities decide what to compute next in materials discovery

    Oct 4, 2026Peng Kang, Yaxuan Sun, Zhen Li +3Materials DiscoveryMaterials Property Prediction

    School of Materials Science and Engineering, Beihang University, Beijing 100191, China · National Key Laboratory of Artificial Intelligence for Material Science, Beihang University, Beijing 100191, China

  12. Agentic Resource Allocation for Batch Multi-Objective Bayesian Optimization in Autonomous Materials Discovery

    Oct 2, 2026Robert Robinson, Shakti Prasad Padhy, Sushant Sinha +6Materials DiscoveryBayesian Optimization

    Department of Materials Science and Engineering, Texas A&M University, College Station, 77843, TX, USA · J. Mike Walker ’66 Department of Mechanical Engineering, Texas A&M University, College Station, 77843, TX, USA · Wm Michael Barnes ’64 Department of Industrial and Systems Engineering, College Station, 77843, TX, USA

  13. OMatG-flash: An All-Atom Flow Map with Reinforce Adjoint Matching for Scalable Materials Discovery

    Sep 22, 2026Thomas Egg, Harry Winston Sullivan, Ellad B. Tadmor +1Flow MatchingCrystal Structure Prediction

    New York University · University of Minnesota

  14. A literature-guided descriptor-based framework for filtering composition search spaces

    Sep 14, 2026Lei Zhang, Markus StrickerMaterials DiscoveryComputational Materials Science

    Interdisciplinary Centre for Advanced Materials Simulation, Ruhr University Bochum, Universitätsstraße 150, 44780 Bochum, North Rhine-Westphalia, Germany

  15. SCALE: Simulation-Calibrated Amortized Learning for Energy Materials (A hybrid architecture connecting deterministic modeling, real-world data, and transformer-scale inference for accelerated energy-materials discovery)

    Sep 3, 2026Kuan Huang, Bo BaiMaterials DiscoveryMaterials Property Prediction

    Alpha Ladder Particle Pte. Ltd., 168 Robinson Road, #26-02, Singapore 068912

  16. Learning Materials Properties from Scarce Labels and Unlabeled Crystals

    Aug 31, 2026Wentao Li, Yizhe Chen, Jiangjie Qiu +3Materials Property PredictionPseudo-Labeling

    1Beijing Key Laboratory of Artificial Intelligence for Advanced Chemical Engineering Materials, State Key Laboratory of Chemical Engineering and Low-Carbon Technology, Department of Chemical Engineering, Tsinghua University

  17. Anchored Scenario Coverage for Failure-Aware First-Hit Batch Inverse Design

    Aug 28, 2026Chuhan Yang, Chenxi Wang, Linhan Wu +1Materials DiscoveryInverse Design

    DeepVerse

  18. An LLM agent for end-to-end computational materials discovery

    Aug 20, 2026Chen Yuntong, Huang Lijiang, Li Yingqi +7Materials DiscoveryAI Agents for Scientific Discovery

    School of Mechanical Engineering, Northwestern Polytechnical University, Xi’an, 710072, Shaanxi, China. · Institute of Information Engineering, Chinese Academy of Sciences, Beijing, 100045, China. · Department of Radiology, Huazhong University of Science and Technology, Wuhan, 430022, Hubei, China. +2

  19. Crystal-structure design by agentic AI in a language of motifs

    Aug 16, 2026Dinh-Khiet Le, Minh-Quyet Ha, Hong-Phuc Vu-Dinh +6Crystal Structure GenerationMaterials Discovery

    Japan Advanced Institute of Science and Technology, 1-1 Asahidai, Nomi, Ishikawa 923-1292, Japan · Department of Physics, School of Science, Institute of Science Tokyo, 2-12-1 Ookayama, Meguro-ku, Tokyo 152-8551, Japan · Research Center for Materials Informatics, Department of Advanced Data Science, The Institute of Statistical Mathematics, 10-3 Midori-cho, Tachikawa, Tokyo 190-8562, Japan +1

  20. Active Learning Guided Design Space Refinement for Scalable Multi-Objective Bayesian Optimization in Materials Discovery

    Aug 5, 2026Alexandros Ntagiantas, Panagiotis Tsilimidos, George Giannakopoulos +2Bayesian OptimizationActive Learning

    National Centre for Scientific Research “Demokritos”

  21. Cost-Aware Recovery-Pathway Identification and Bayesian Optimization for Autonomous Materials Discovery

    Jul 26, 2026Debajyoti Ray, Niranjan SrinivasCost-Sensitive LearningBayesian Optimization

    Coactive Science

  22. From Materials Database to Materials Bank: Assetizing Data for AI Driven Materials Innovation

    Jun 30, 2026Chenyao Ma, Di Zhang, Weibo Gong +9AI-Assisted Decision MakingMaterials Discovery

    Suzhou MatSource Technology Co., Ltd., Suzhou 215000, Jiangsu, China. · Advanced Institute for Materials Research (WPI-AIMR), Tohoku University, Sendai 980-8577, Japan · Frontier Research Institute for Interdisciplinary Sciences (FRIS), Tohoku University, Sendai, 980-8577, Japan +2

  23. Surrogate-Gated Generation and Foundation-Model Embeddings for Bayesian Materials Design

    Jun 26, 2026Sk Md Ahnaf Akif Alvi, Jan Janssen, Danny Perez +2Surrogate-Assisted OptimizationBayesian Optimization

    Department of Materials Science and Engineering, Texas A&M University, College Station, TX 77843, USA · Theoretical Division T-1, Los Alamos National Laboratory, Los Alamos, NM 87544, USA · Max-Planck-Institute for Sustainable Materials, Düsseldorf, Germany 40237 +3

  24. SVGym (SciVerseGym): An Environment for Reinforcement Learning and Bayesian Optimization in Crystal Discovery

    Jun 21, 2026Bin CaoRL BenchmarksCrystal Structure Generation

    The Hong Kong University of Science and Technology (Guangzhou), China · Huawei Noah’s Ark Lab, UK

  25. InvDesMobility: a reliability-gated first-principles feedback framework for closed-loop materials discovery

    Jun 15, 2026Wen-Kao Li, Ze-Feng Gao, Peng-Jie Guo +2Materials Property PredictionAutonomous Scientific Discovery

    School of Physics and Key Laboratory of Quantum State Construction (Ministry of Education), Renmin University of China, Beijing 100872, China

  26. NIMO: A Software Platform for Closed-Loop Materials Exploration with Diverse AI Algorithms

    Jun 14, 2026Ryo Tamura, Naruki Yoshikawa, Koji Tsuda +1Materials DiscoveryMaterials Science

    Center for Basic Research on Materials, National Institute for Materials Science, 1-1 Namiki, Tsukuba, Ibaraki 305-0044, Japan · Graduate School of Frontier Sciences, The University of Tokyo, 5-1-5 Kashiwa-no-ha, Kashiwa, Chiba 277-8561, Japan · Center for Green Research on Energy and Environmental Materials, National Institute for Material Science, 1-1 Namiki, Tsukuba, Ibaraki 305-0044, Japan

  27. Real-time Multi-instrument Autonomous Discovery of Novel Phase-change Memory Materials

    May 18, 2026Chih-Yu Lee, Haotong Liang, Ryan Kim +4Materials ScienceAutonomous Scientific Discovery

    Department of Materials Science and Engineering, University of Maryland, College Park, MD, USA · Materials Measurement Science, Division of the National Institute of Standards and Technology, Gaithersburg, MD, USA · Institute of Research in Electronics and Applied Physics, University of Maryland, College Park, Maryland, USA +1

  28. PRISMat: Policy-Driven, Permutation-Invariant Autoregressive Material Generation

    May 15, 2026Claire Schlesinger, Circe Hsu, Peter Schindler +1Materials ScienceCrystal Structure Generation

    Khoury College of Computer Sciences Northeastern University Boston, MA 02115 · College of Engineering Northeastern University Boston, MA 02115

  29. Composable Crystals: Controllable Materials Discovery via Concept Learning

    May 14, 2026Nian Liu, Yuwei Zeng, Ryoji Kubo +7Vector-Quantized Variational AutoencoderConcept Learning

    National University of Singapore · Loyola Marymount University

  30. Crys-JEPA: Accelerating Crystal Discovery via Embedding Screening and Generative Refinement

    May 14, 2026Nian Liu, Nikita Kazeev, Stephen Gregory Dale +8Joint-Embedding Predictive ArchitectureGenerative Modeling

    1National University of Singapore · 2Loyola Marymount University · 3New York University +1