Santiago Miret
- A Hitchhiker's Guide to Geometric GNNs for 3D Atomic Systems
2023/12/12 by Alexandre Duval, Simon V. Mathis, Duval, Alexandre +19 · 2 voices · 17 citations
Materials Science · Physics and Astronomy · #Nuclear Physics and Applications #X-ray Diffraction in Crystallography #cs.AI #cs.LG #q-bio.QM #stat.ML
- Are large language models superhuman chemists?
2024/04/01 by Adrian Mirza, Nawaf Alampara, Mirza, Adrian +69 · 3 voices · 6 citations
Chemistry · #History and advancements in chemistry #Various Chemistry Research Topics
- FAENet: Frame Averaging Equivariant GNN for Materials Modeling
2023/04/28 by Alexandre Duval, Duval, Alexandre, Victor Schmidt +10 · 15 citations
Computer Science · Materials Science · #Advanced Graph Neural Networks #Computational Drug Discovery Methods #FOS: Computer and information sciences #Machine Learning (cs.LG) #Machine Learning in Materials Science
- Multi-Objective GFlowNets
2022/10/23 by Moksh Jain, Jain, Moksh, Sharath Chandra Raparthy +11 · 10 citations
Computer Science · Engineering · #Advanced Multi-Objective Optimization Algorithms #FOS: Computer and information sciences #Machine Learning (cs.LG) #Machine Learning (stat.ML) #Machine Learning and Data Classification #Process Optimization and Integration
- HoneyComb: A Flexible LLM-Based Agent System for Materials Science
2024/08/29 by Huan Zhang, Yu Song, Zhang, Huan +7 · 16 citations
Engineering · Environmental Science · #Artificial Intelligence (cs.AI) #Computation and Language (cs.CL) #FOS: Computer and information sciences #Metallurgical Processes and Thermodynamics #Mineral Processing and Grinding #Minerals Flotation and Separation Techniques
- SymmCD: Symmetry-Preserving Crystal Generation with Diffusion Models
2025/02/05 by Daniel Lévy, Siba Smarak Panigrahi, Levy, Daniel +13 · 20 citations
Materials Science · #Crystallization and Solubility Studies #FOS: Computer and information sciences #FOS: Physical sciences #Machine Learning (cs.LG) #Materials Science (cond-mat.mtrl-sci)
- ProtST: Multi-Modality Learning of Protein Sequences and Biomedical Texts
2023/01/28 by Minghao Xu, Xinyu Yuan, Xu, Minghao +5 · 6 citations
Biochemistry, Genetics and Molecular Biology · #Biomolecules (q-bio.BM) #FOS: Biological sciences #FOS: Computer and information sciences #Machine Learning (cs.LG) #Machine Learning in Bioinformatics #Protein Structure and Dynamics #RNA and protein synthesis mechanisms
- MatSciML: A Broad, Multi-Task Benchmark for Solid-State Materials Modeling
2023/09/12 by Kin Long Kelvin Lee, Lee, Kin Long Kelvin, Carmelo Gonzales +9 · 5 citations
Materials Science · #Machine Learning in Materials Science #X-ray Diffraction in Crystallography #Electron and X-Ray Spectroscopy Techniques
- Are LLMs Ready for Real-World Materials Discovery?
2024/02/07 by Santiago Miret, Miret, Santiago, N. M. Anoop Krishnan +1 · 5 citations
Engineering · Materials Science · #Artificial Intelligence (cs.AI) #Computation and Language (cs.CL) #FOS: Computer and information sciences #FOS: Physical sciences #Machine Learning (cs.LG) #Machine Learning in Materials Science #Materials Science (cond-mat.mtrl-sci) #Mineral Processing and Grinding
- EGraFFBench: Evaluation of Equivariant Graph Neural Network Force Fields for Atomistic Simulations
2023/10/03 by Vaibhav Bihani, Bihani, Vaibhav, Utkarsh Pratiush +17 · 4 citations
Materials Science · Biochemistry, Genetics and Molecular Biology · Computer Science · #Machine Learning in Materials Science #Protein Structure and Dynamics #Topic Modeling
- Foundational Large Language Models for Materials Research
2024/12/12 by Vaibhav Mishra, Sourabh Singh, Mishra, Vaibhav +17 · 7 citations
Materials Science · #Machine Learning in Materials Science
- MatSci-NLP: Evaluating Scientific Language Models on Materials Science Language Tasks Using Text-to-Schema Modeling
2023/05/14 by Yu Song, Song, Yu, Santiago Miret +3 · 3 citations
Computer Science · Materials Science · #Artificial Intelligence (cs.AI) #Computation and Language (cs.CL) #FOS: Computer and information sciences #FOS: Physical sciences #Machine Learning in Materials Science #Materials Science (cond-mat.mtrl-sci) #Natural Language Processing Techniques #Topic Modeling
- Towards equilibrium molecular conformation generation with GFlowNets
2023/10/20 by Alexandra Volokhova, Volokhova, Alexandra, Michał Koziarski +17 · 3 citations
Biochemistry, Genetics and Molecular Biology · Computer Science · Materials Science · #Artificial Intelligence (cs.AI) #Computational Drug Discovery Methods #FOS: Computer and information sciences #Machine Learning (cs.LG) #Machine Learning in Materials Science #Protein Structure and Dynamics
- Using Multiple Vector Channels Improves E(n)-Equivariant Graph Neural Networks
2023/09/06 by Daniel Lévy, Sékou-Oumar Kaba, Levy, Daniel +7 · 3 citations
Computer Science · Materials Science · #Computational Physics and Python Applications #FOS: Computer and information sciences #Machine Learning (cs.LG) #Machine Learning in Materials Science #Topic Modeling
- Searching for High-Value Molecules Using Reinforcement Learning and Transformers
2023/10/04 by Raj Ghugare, Santiago Miret, Ghugare, Raj +7 · 2 citations
Computer Science · Biochemistry, Genetics and Molecular Biology · #Computational Drug Discovery Methods #Chemical Synthesis and Analysis #Software Engineering Research
- PhAST: Physics-Aware, Scalable, and Task-specific GNNs for Accelerated Catalyst Design
2022/11/22 by Alexandre Duval, Duval, Alexandre, Victor Schmidt +9 · 1 citation
Materials Science · Computer Science · #Machine Learning in Materials Science #Catalytic Processes in Materials Science #Cloud Computing and Resource Management
- Evaluating Universal Machine Learning Force Fields Against Experimental Measurements
2025/08/07 by Sajid Mannan, Vaibhav Bihani, Mannan, Sajid +13 · 1 voice · 4 citations
Computer Science · #FOS: Computer and information sciences #FOS: Physical sciences #Machine Learning (cs.LG) #Materials Science (cond-mat.mtrl-sci)
- Energy & Force Regression on DFT Trajectories is Not Enough for Universal Machine Learning Interatomic Potentials
2025/02/05 by Santiago Miret, Miret, Santiago, Kin Long Kelvin Lee +7 · 2 citations
Materials Science · #Machine Learning in Materials Science
- OXtal: An All-Atom Diffusion Model for Organic Crystal Structure Prediction
2025/12/07 by Emily Jin, Andrei Cristian Nica, Jin, Emily +19 · 1 voice · 1 citation
Materials Science · Chemistry · Computer Science · #Machine Learning in Materials Science #Crystallography and molecular interactions #Computational Drug Discovery Methods
- On the importance of catalyst-adsorbate 3D interactions for relaxed energy predictions
2023/10/10 by Alvaro Carbonero, Carbonero, Alvaro, Alexandre Duval +11 · 1 citation
Computer Science · Materials Science · #Advanced Graph Neural Networks #FOS: Computer and information sciences #Machine Learning (cs.LG) #Machine Learning in Materials Science #Topic Modeling