Miret, Santiago

42 publications

ICLRW 2025 CrystalGym: A New Benchmark for Materials Discovery Using Reinforcement Learning Prashant Govindarajan, Mathieu Reymond, Antoine Clavaud, Mariano Phielipp, Santiago Miret, Sarath Chandar

ICLRW 2025 Evaluating Machine Learning Potentials on Bulk Structures with Neutral Substitutional Defects Xiaoxiao Wang, Suehyun Park, Kin Long Kelvin Lee, Rachel C. Kurchin, Santiago Miret

ICLRW 2025 Evaluating Universal Interatomic Potentials for Molecular Dynamics of Real-World Minerals Sajid Mannan, Carmelo Gonzales, Vaibhav Bihani, Kin Long Kelvin Lee, Nitya Nand Gosvami, Santiago Miret, N M Anoop Krishnan

ICLR 2025 MatExpert: Decomposing Materials Discovery by Mimicking Human Experts Qianggang Ding, Santiago Miret, Bang Liu

ICLR 2025 Stiefel Flow Matching for Moment-Constrained Structure Elucidation Austin Henry Cheng, Alston Lo, Kin Long Kelvin Lee, Santiago Miret, Alan Aspuru-Guzik

ICLR 2025 SymmCD: Symmetry-Preserving Crystal Generation with Diffusion Models Daniel Levy, Siba Smarak Panigrahi, Sékou-Oumar Kaba, Qiang Zhu, Kin Long Kelvin Lee, Mikhail Galkin, Santiago Miret, Siamak Ravanbakhsh

NeurIPSW 2024 Benchmarking of Universal Machine Learning Interatomic Potentials for Structural Relaxation Carmelo Gonzales, Eric Fuemmeler, Ellad B. Tadmor, Stefano Martiniani, Santiago Miret

NeurIPSW 2024 Crystal Design Amidst Noisy DFT Signals: A Reinforcement Learning Approach Prashant Govindarajan, Mathieu Reymond, Santiago Miret, Mariano Phielipp, Sarath Chandar

NeurIPSW 2024 Deconstructing Equivariant Representations in Molecular Systems Kin Long Kelvin Lee, Mikhail Galkin, Santiago Miret

NeurIPSW 2024 Efficient Design-and-Control Automation with Reinforcement Learning and Adaptive Exploration Jiajun Fan, Hongyao Tang, Michael Przystupa, Mariano Phielipp, Santiago Miret, Glen Berseth

NeurIPSW 2024 Evaluating Chemistry Prompts for Large-Language Model Fine-Tuning Carmelo Gonzales, Michael Martin Pieler, Kevin Maik Jablonka, Santiago Miret

NeurIPSW 2024 HoneyComb: A Flexible LLM-Based Agent System for Materials Science Huan Zhang, Yu Song, Ziyu Hou, Santiago Miret, Bang Liu

NeurIPSW 2024 MatExpert: Decomposing Materials Discovery by Mimicking Human Experts Qianggang Ding, Santiago Miret, Bang Liu

NeurIPSW 2024 Perovs-Dopants: Machine Learning Potentials for Doped Bulk Structures Xiaoxiao Wang, Suehyun Park, Santiago Miret

JMLR 2024 PhAST: Physics-Aware, Scalable, and Task-Specific GNNs for Accelerated Catalyst Design Alexandre Duval, Victor Schmidt, Santiago Miret, Yoshua Bengio, Alex Hernández-García, David Rolnick

ICLR 2024 Searching for High-Value Molecules Using Reinforcement Learning and Transformers Raj Ghugare, Santiago Miret, Adriana Hugessen, Mariano Phielipp, Glen Berseth

NeurIPSW 2024 SymmCD: Symmetry-Preserving Crystal Generation with Diffusion Models Daniel Levy, Siba Smarak Panigrahi, Sékou-Oumar Kaba, Qiang Zhu, Mikhail Galkin, Santiago Miret, Siamak Ravanbakhsh

ICLRW 2023 Behavioral Cloning for Crystal Design Prashant Govindarajan, Santiago Miret, Jarrid Rector-Brooks, Mariano Phielipp, Janarthanan Rajendran, Sarath Chandar

NeurIPSW 2023 Data Efficient Training for Materials Property Prediction Using Active Learning Querying Carmelo Gonzales, Kin Long Kelvin Lee, Bin Mu, Mikhail Galkin, Santiago Miret

NeurIPSW 2023 EGraFFBench: Evaluation of Equivariant Graph Neural Network Force Fields for Atomistic Simulations Vaibhav Bihani, Utkarsh Pratiush, Sajid Mannan, Tao Du, Zhimin Chen, Santiago Miret, Matthieu Micoulaut, Morten M Smedskjaer, Sayan Ranu, N M Anoop Krishnan

ICML 2023 FAENet: Frame Averaging Equivariant GNN for Materials Modeling Alexandre Agm Duval, Victor Schmidt, Alex Hernández-Garcı́a, Santiago Miret, Fragkiskos D. Malliaros, Yoshua Bengio, David Rolnick

NeurIPSW 2023 HoneyBee: Progressive Instruction Finetuning of Large Language Models for Materials Science Yu Song, Santiago Miret, Huan Zhang, Bang Liu

NeurIPSW 2023 Learning Conditional Policies for Crystal Design Using Offline Reinforcement Learning Prashant Govindarajan, Santiago Miret, Jarrid Rector-Brooks, Mariano Phielipp, Janarthanan Rajendran, Sarath Chandar

NeurIPSW 2023 MatSciML: A Broad, Multi-Task Benchmark for Solid-State Materials Modeling Kin Long Kelvin Lee, Carmelo Gonzales, Marcel Nassar, Matthew Spellings, Mikhail Galkin, Santiago Miret

ICML 2023 Multi-Objective GFlowNets Moksh Jain, Sharath Chandra Raparthy, Alex Hernández-Garcı́a, Jarrid Rector-Brooks, Yoshua Bengio, Santiago Miret, Emmanuel Bengio

NeurIPSW 2023 On the Importance of Catalyst-Adsorbate 3D Interactions for Relaxed Energy Predictions Alvaro Carbonero, Alexandre AGM Duval, Victor Schmidt, Santiago Miret, Alex Hernández-García, Yoshua Bengio, David Rolnick

ICML 2023 ProtST: Multi-Modality Learning of Protein Sequences and Biomedical Texts Minghao Xu, Xinyu Yuan, Santiago Miret, Jian Tang

NeurIPSW 2023 Reflection-Equivariant Diffusion for 3D Structure Determination from Isotopologue Rotational Spectra in Natural Abundance Austin Henry Cheng, Alston Lo, Santiago Miret, Brooks Pate, Alan Aspuru-Guzik

NeurIPSW 2023 Searching for High-Value Molecules Using Reinforcement Learning and Transformers Raj Ghugare, Santiago Miret, Adriana Hugessen, Mariano Phielipp, Glen Berseth

TMLR 2023 The Open MatSci ML Toolkit: A Flexible Framework for Machine Learning in Materials Science Santiago Miret, Kin Long Kelvin Lee, Carmelo Gonzales, Marcel Nassar, Matthew Spellings

NeurIPSW 2023 Towards Equilibrium Molecular Conformation Generation with GFlowNets Alexandra Volokhova, Michał Koziarski, Alex Hernández-García, Cheng-Hao Liu, Santiago Miret, Pablo Lemos, Luca Thiede, Zichao Yan, Alan Aspuru-Guzik, Yoshua Bengio

NeurIPSW 2022 Conformer Search Using SE3-Transformers and Imitation Learning Luca Thiede, Santiago Miret, Krzysztof Sadowski, Haoping Xu, Mariano Phielipp, Alan Aspuru-Guzik

NeurIPSW 2022 Group SELFIES: A Robust Fragment-Based Molecular String Representation Austin Henry Cheng, Andy Cai, Santiago Miret, Gustavo Malkomes, Mariano Phielipp, Alan Aspuru-Guzik

NeurIPSW 2022 Human-in-the-Loop Approaches for Task Guidance in Manufacturing Settings Ramesh Manuvinakurike, Santiago Miret, Richard Beckwith, Saurav Sahay, Giuseppe Raffa

NeurIPSW 2022 Hyperparameter Optimization of Graph Neural Networks for the OpenCatalyst Dataset: A Case Study Carmelo Gonzales, Eric Hans Lee, Kin Long Kelvin Lee, Joyce Tang, Santiago Miret

NeurIPSW 2022 Multi-Objective GFlowNets Moksh Jain, Sharath Chandra Raparthy, Alex Hernández-García, Jarrid Rector-Brooks, Yoshua Bengio, Santiago Miret, Emmanuel Bengio

NeurIPSW 2022 On Multi-Information Source Constraint Active Search Gustavo Malkomes, Santiago Miret, Bolong Cheng

NeurIPSW 2022 Open MatSci ML Toolkit: A Flexible Framework for Machine Learning in Materials Science Santiago Miret, Kin Long Kelvin Lee, Carmelo Gonzales, Marcel Nassar, Krzysztof Sadowski

NeurIPSW 2022 PhAST: Physics-Aware, Scalable, and Task-Specific GNNs for Accelerated Catalyst Design Alexandre AGM Duval, Victor Schmidt, Santiago Miret, Yoshua Bengio, Alex Hernández-García, David Rolnick

ICLR 2021 Optimizing Memory Placement Using Evolutionary Graph Reinforcement Learning Shauharda Khadka, Estelle Aflalo, Mattias Marder, Avrech Ben-David, Santiago Miret, Shie Mannor, Tamir Hazan, Hanlin Tang, Somdeb Majumdar

ICML 2020 Evolutionary Reinforcement Learning for Sample-Efficient Multiagent Coordination Somdeb Majumdar, Shauharda Khadka, Santiago Miret, Stephen Mcaleer, Kagan Tumer

ICML 2019 Collaborative Evolutionary Reinforcement Learning Shauharda Khadka, Somdeb Majumdar, Tarek Nassar, Zach Dwiel, Evren Tumer, Santiago Miret, Yinyin Liu, Kagan Tumer