Rafael Gómez‐Bombarelli
- Convolutional Networks on Graphs for Learning Molecular Fingerprints
2015/09/30 by David Duvenaud, Duvenaud, David, Dougal Maclaurin +11 · 41 citations
Biochemistry, Genetics and Molecular Biology · Computer Science · Materials Science · #Computational Drug Discovery Methods #FOS: Computer and information sciences #Machine Learning (cs.LG) #Machine Learning (stat.ML) #Machine Learning in Materials Science #Neural and Evolutionary Computing (cs.NE) #Protein Structure and Dynamics
- GEOM: Energy-annotated molecular conformations for property prediction and molecular generation
2020/06/09 by Simon Axelrod, Rafael Gómez‐Bombarelli, Axelrod, Simon +1 · 26 citations
Computer Science · Materials Science · Environmental Science · #Computational Drug Discovery Methods #Machine Learning in Materials Science #Chemistry and Chemical Engineering
- Think While You Generate: Discrete Diffusion with Planned Denoising
2024/10/08 by Sulin Liu, Juno Nam, Liu, Sulin +11 · 18 citations
Engineering · #Advanced Numerical Analysis Techniques #Artificial Intelligence (cs.AI) #Computation and Language (cs.CL) #Computer Vision and Pattern Recognition (cs.CV) #FOS: Computer and information sciences #Machine Learning (cs.LG) #Machine Learning (stat.ML)
- An End-to-End Framework for Molecular Conformation Generation via\n Bilevel Programming
2021/01/01 by Minkai Xu, Xu, Minkai, Wujie Wang +11 · 5 citations
Chemistry · Computer Science · Engineering · Materials Science · Mathematics · #Advanced Optimization Algorithms Research #Biomolecules (q-bio.BM) #Computational Drug Discovery Methods #FOS: Biological sciences #FOS: Computer and information sciences #Machine Learning (cs.LG) #Machine Learning in Materials Science #Mathematical Biology Tumor Growth #Metal-Organic Frameworks: Synthesis and Applications #Process Optimization and Integration
- Chemically Transferable Generative Backmapping of Coarse-Grained Proteins
2023/03/02 by Soojung Yang, Yang, Soojung, Rafael Gómez‐Bombarelli +1 · 4 citations
Materials Science · Biochemistry, Genetics and Molecular Biology · #Machine Learning in Materials Science #Protein Structure and Dynamics #Block Copolymer Self-Assembly
- Representations of Materials for Machine Learning
2023/01/20 by James Damewood, Jessica Karaguesian, Damewood, James +11 · 3 citations
Computer Science · Materials Science · #Computational Drug Discovery Methods #FOS: Physical sciences #Machine Learning in Materials Science #Materials Science (cond-mat.mtrl-sci)
- Physics-Constrained Flow Matching: Sampling Generative Models with Hard Constraints
2025/06/04 by Utkarsh Utkarsh, Utkarsh, Utkarsh, Pengfei Cai +7 · 11 citations
Physics and Astronomy · Computer Science · Materials Science · #Model Reduction and Neural Networks #Generative Adversarial Networks and Image Synthesis #Machine Learning in Materials Science
- Learning a reactive potential for silica-water through uncertainty attribution
2023/07/04 by Swagata Roy, Roy, Swagata, Johannes P. Dürholt +7 · 3 citations
Computer Science · Materials Science · #FOS: Physical sciences #Machine Learning in Materials Science #Materials Science (cond-mat.mtrl-sci) #Topic Modeling
- Simulations with machine learning potentials identify the ion conduction mechanism mediating non-Arrhenius behavior in LGPS
2022/11/10 by Gavin Winter, Winter, Gavin, Rafael Gómez‐Bombarelli +1 · 2 citations
Engineering · Materials Science · #Advanced Battery Materials and Technologies #Fuel Cells and Related Materials #Conducting polymers and applications
- Differentiable Molecular Simulations for Control and Learning
2020/02/27 by Wujie Wang, Wang, Wujie, Simon Axelrod +3 · 2 citations
Chemistry · Computer Science · Materials Science · #Chemical Physics (physics.chem-ph) #Computational Drug Discovery Methods #Computational Physics (physics.comp-ph) #Data Analysis #FOS: Computer and information sciences #FOS: Physical sciences #Machine Learning (cs.LG) #Machine Learning (stat.ML) #Machine Learning in Materials Science #Statistics and Probability (physics.data-an) #Various Chemistry Research Topics
- Known Unknowns: Out-of-Distribution Property Prediction in Materials and Molecules
2025/02/09 by Nofit Segal, Segal, Nofit, Aviv Netanyahu +8 · 1 voice · 3 citations
Chemistry · #History and advancements in chemistry #cond-mat.mtrl-sci #cs.CE #cs.LG #physics.chem-ph
- Benchmarking binding energy calculations for organic structure-directing agents in pure-silica zeolites
2021/05/06 by Daniel Schwalbe‐Koda, Daniel Schwalbe-Koda, Rafael Gómez-Bombarelli +1 · 1 citation
Chemistry · Chemical Engineering · Physics and Astronomy · #Zeolite Catalysis and Synthesis #Ammonia Synthesis and Nitrogen Reduction #Advanced Chemical Physics Studies
- Sampling Lattices in Semi-Grand Canonical Ensemble with Autoregressive Machine Learning
2021/07/11 by James Damewood, Daniel Schwalbe‐Koda, Damewood, James +3 · 1 citation
Materials Science · Biochemistry, Genetics and Molecular Biology · #Machine Learning in Materials Science #Protein Structure and Dynamics #Advanced Electron Microscopy Techniques and Applications
- Data and models for: Learning Ordering in Crystalline Materials with Symmetry-Aware Graph Neural Networks
2024/09/20 by Peng, Jiayu, James Damewood, Jessica Karaguesian +6 · 1 citation
Computer Science · #Chemical Physics (physics.chem-ph) #FOS: Computer and information sciences #FOS: Physical sciences #Machine Learning (cs.LG) #Materials Science (cond-mat.mtrl-sci) #Neural Networks and Applications