facebookresearch / JMPLinks
Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.
☆61Updated last year
Alternatives and similar repositories for JMP
Users that are interested in JMP are comparing it to the libraries listed below
Sorting:
- [ICLR 2025] GotenNet: Rethinking Efficient 3D Equivariant Graph Neural Networks☆60Updated 3 months ago
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆57Updated 3 months ago
- [TMLR 2023] Training and simulating MD with ML force fields☆115Updated last year
- An object-aware diffusion model for generating chemical reactions☆143Updated last year
- [TMLR 2024 J2C Certification] Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields☆39Updated 11 months ago
- [ICML'24] Adsorbate Placement via Conditional Denoising Diffusion☆23Updated last year
- Transformer model for structure-agnostic metal-organic frameworks (MOF) property prediction☆59Updated 2 years ago
- Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)☆51Updated 2 years ago
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆39Updated last year
- G-SchNet extension for SchNetPack☆63Updated 2 months ago
- ☆60Updated last year
- Flow matching for accelerated simulation of atomic transport☆55Updated 3 months ago
- [npj Comp. Mat.] Higher-order equivariant neural networks for charge density prediction in materials☆70Updated 11 months ago
- React-OT is a generative transition state search model developed by DeepPrinciple, which uses Optimal Transport (OT) methods to generate …☆38Updated 4 months ago
- ☆24Updated 2 months ago
- List of Geometric GNNs for 3D atomic systems☆119Updated last year
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆78Updated 8 months ago
- Multi-modal conditioning diffusion model for MOFs generation☆41Updated 2 months ago
- [ICLR 2024] The implementation for the paper "Space Group Constrained Crystal Generation"☆60Updated 2 months ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆82Updated 3 years ago
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆196Updated 2 months ago
- Official implementation of the NeurIPS 23 spotlight paper of ♾️InfGCN♾️.☆16Updated 2 years ago
- Force-field-enhanced Neural Networks optimized library☆79Updated last month
- Diffusion model for transition state prediction☆44Updated 2 years ago
- A text-guided diffusion model for crystal structure generation☆74Updated 7 months ago
- Generate and predict molecular electron densities with Euclidean Neural Networks☆49Updated 2 years ago
- Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023☆131Updated last year
- Mixed continous/categorical flow-matching model for de novo molecule generation.☆173Updated last month
- A repository for implementing graph network models based on atomic structures.☆102Updated last year
- Build neural networks for machine learning force fields with JAX☆130Updated 7 months ago