Gomez-Bombarelli, Rafael

21 publications

ICLRW 2025 MatDock: Multi-Molecule Docking in Porous Materials with Flow Matching Malte Franke, Mingrou Xie, Akshay Subramanian, Juno Nam, Rafael Gomez-Bombarelli

NeurIPS 2025 Physics-Constrained Flow Matching: Sampling Generative Models with Hard Constraints Utkarsh Utkarsh, Pengfei Cai, Alan Edelman, Rafael Gomez-Bombarelli, Christopher Vincent Rackauckas

ICLR 2025 Think While You Generate: Discrete Diffusion with Planned Denoising Sulin Liu, Juno Nam, Andrew Campbell, Hannes Stark, Yilun Xu, Tommi Jaakkola, Rafael Gomez-Bombarelli

NeurIPSW 2024 A Chemically-Guided Generative Diffusion Model for Materials Synthesis Planning Elton Pan, Soonhyoung Kwon, Sulin Liu, Mingrou Xie, Yifei Duan, Thorben Prein, Killian Sheriff, Yuriy Roman, Manuel Moliner, Rafael Gomez-Bombarelli, Elsa Olivetti

ICMLW 2024 Generative Acceleration of Molecular Dynamics Simulations for Solid-State Electrolytes Juno Nam, Sulin Liu, Gavin Winter, Rafael Gomez-Bombarelli

NeurIPSW 2024 Known Unknowns: Out-of-Distribution Property Prediction in Materials and Molecules Nofit Segal, Aviv Netanyahu, Kevin P. Greenman, Pulkit Agrawal, Rafael Gomez-Bombarelli

ICMLW 2024 Learning Cure Kinetics of Frontal Polymerization PDEs Using Differentiable Simulations Pengfei Cai, Qibang Liu, Philippe Geubelle, Rafael Gomez-Bombarelli

NeurIPSW 2024 Learning Cure Kinetics of Frontal Polymerization PDEs Using Differentiable Simulations Pengfei Cai, Qibang Liu, Philippe Geubelle, Rafael Gomez-Bombarelli

NeurIPSW 2024 Probing the Embedding Space of Protein Foundation Models Through Intrinsic Dimension Analysis Soojung Yang, Juno Nam, Tynan Perez, Jinyeop Song, Xiaochen Du, Rafael Gomez-Bombarelli

NeurIPSW 2024 Scaling Autoregressive Models for Lattice Thermodynamics Xiaochen Du, Sulin Liu, Rafael Gomez-Bombarelli

NeurIPSW 2024 Symmetry-Constrained Generation of Diverse Low-Bandgap Molecules with Monte Carlo Tree Search Akshay Subramanian, James Damewood, Juno Nam, Kevin P. Greenman, Avni P. Singhal, Rafael Gomez-Bombarelli

ICML 2023 Chemically Transferable Generative Backmapping of Coarse-Grained Proteins Soojung Yang, Rafael Gomez-Bombarelli

ICML 2023 Differentiable Simulations for Enhanced Sampling of Rare Events Martin Sipka, Johannes C. B. Dietschreit, Lukáš Grajciar, Rafael Gomez-Bombarelli

ICLRW 2023 Expanding the Extrapolation Limits of Neural Network Force Fields Using Physics-Based Data Augmentation Yuliia Orlova, Gavin Keith Ridley, Frederick Zhao, Rafael Gomez-Bombarelli

TMLR 2023 Forces Are Not Enough: Benchmark and Critical Evaluation for Machine Learning Force Fields with Molecular Simulations Xiang Fu, Zhenghao Wu, Wujie Wang, Tian Xie, Sinan Keten, Rafael Gomez-Bombarelli, Tommi Jaakkola

ICMLW 2023 Optimizing Probability of Barrier Crossing with Differentiable Simulators Martin Sipka, Johannes C. B. Dietschreit, Michal Pavelka, Lukáš Grajciar, Rafael Gomez-Bombarelli

NeurIPSW 2022 Forces Are Not Enough: Benchmark and Critical Evaluation for Machine Learning Force Fields with Molecular Simulations Xiang Fu, Zhenghao Wu, Wujie Wang, Tian Xie, Sinan Keten, Rafael Gomez-Bombarelli, Tommi S. Jaakkola

ICML 2022 Generative Coarse-Graining of Molecular Conformations Wujie Wang, Minkai Xu, Chen Cai, Benjamin K Miller, Tess Smidt, Yusu Wang, Jian Tang, Rafael Gomez-Bombarelli

ICML 2021 An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming Minkai Xu, Wujie Wang, Shitong Luo, Chence Shi, Yoshua Bengio, Rafael Gomez-Bombarelli, Jian Tang

ICLRW 2021 Chemistry-Informed Macromolecule Graph Representation for Similarity Computation and Supervised Learning Somesh Mohapatra, Joyce An, Rafael Gomez-Bombarelli

ICLRW 2020 Differentiable Molecular Simulations for Control and Learning Wujie Wang, Simon Axelrod, Rafael Gómez-Bombarelli