Machine learning for molecular and materials science

• Toward the Rational Design of Molecular Field-Coupled Nanocomputing Candidates

  2026 Nano Letters article Engineering Advanced Memory and Neural Computing Open access

  0

  citations
• Towards sustainable exploration of chemical spaces with machine learning

  2026 Digital Discovery article Materials Science Machine Learning in Materials Science Open access

  0

  citations
• Accelerated composition optimization of hybrid perovskites via data-driven materials design, DFT calculations and synthesis

  2025 Materials & Design article Materials Science Machine Learning in Materials Science Open access

  4

  citations
• Development of PP Compound Recipes Using Genetic Algorithms and Analytical Models

  2025 Polymers article Materials Science Machine Learning in Materials Science Open access

  1

  citations
• Machine learning for discrimination of phase‐change chalcogenide glasses

  2025 InfoMat article Materials Science Phase-change materials and chalcogenides Open access

  25

  citations
• Large language models for knowledge graph extraction from tables in materials science

  2025 Digital Discovery article Materials Science Machine Learning in Materials Science Open access

  12

  citations
• Structure–property predictions in metallic glasses: Insights from data-driven atomistic simulations

  2024 Journal of materials research/Pratt's guide to venture capital sources article Engineering Metallic Glasses and Amorphous Alloys Open access

  11

  citations
• CREST—A program for the exploration of low-energy molecular chemical space

  2024 The Journal of Chemical Physics article Physics and Astronomy Advanced Chemical Physics Studies Open access cited by 2 patents

  573

  citations
• On the order of derivation in the training of physics-informed neural networks: case studies for non-uniform beam structures

  2023 Acta Mechanica article Physics and Astronomy Model Reduction and Neural Networks

  25

  citations
• Physics-Informed Neural Networks Applied to Catastrophic Creeping Landslides

  2023 preprint Environmental Science Landslides and related hazards Open access

  1

  citations
• Graph neural networks for temperature-dependent activity coefficient prediction of solutes in ionic liquids

  2023 Computers & Chemical Engineering article Chemical Engineering Ionic liquids properties and applications Open access

  86

  citations
• Machine learning in bioprocess development: from promise to practice

  2022 Trends in biotechnology review Biochemistry, Genetics and Molecular Biology Microbial Metabolic Engineering and Bioproduction Open access cited by 1 patent

  166

  citations
• Principles of the Battery Data Genome

  2022 Joule article Engineering Advancements in Battery Materials Open access

  130

  citations
• The Development of New Perovskite-Type Oxygen Transport Membranes Using Machine Learning

  2022 Crystals article Materials Science Advancements in Solid Oxide Fuel Cells Open access

  10

  citations
• Automated Bonding Analysis with Crystal Orbital Hamilton Populations

  2022 ChemPlusChem article Materials Science Machine Learning in Materials Science Open access

  61

  citations
• Prediction of Specific Volume of Polypropylene at High Cooling Rates by Artificial Neural Networks

  2021 Industrial & Engineering Chemistry Research article Materials Science Machine Learning in Materials Science

  3

  citations
• Theory-training deep neural networks for an alloy solidification benchmark problem

  2020 Computational Materials Science article Physics and Astronomy Model Reduction and Neural Networks

  39

  citations
• Emerging Hot Topics and Research Questions in Wrought Magnesium Alloy Development

  2020 JOM article Materials Science Magnesium Alloys: Properties and Applications Open access

  31

  citations

18 results