vict0rsch / faenetLinks
☆34Updated 11 months ago
Alternatives and similar repositories for faenet
Users that are interested in faenet are comparing it to the libraries listed below
Sorting:
- This Denoising Force Field (DFF) codebase provides a Pytorch framework for the method presented in Two for one: Diffusion models and forc…☆67Updated last year
- Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)☆51Updated 2 years ago
- [ICLR 2024 Spotlight] Official Implementation of "Enabling Efficient Equivariant Operations in the Fourier Basis via Gaunt Tensor Product…☆68Updated last year
- ☆60Updated last year
- [ICML'25] The Price of Freedom: Exploring Expressivity and Runtime Tradeoffs in Equivariant Tensor Products☆15Updated 6 months ago
- Lagrangian formulation of Doob's h-transform allowing for efficient rare event sampling☆54Updated 10 months ago
- [TMLR 2023] Training and simulating MD with ML force fields☆115Updated last year
- [ICLR'24] Symphony: Symmetry-Equivariant Point-Centered Spherical Harmonics for Molecule Generation☆28Updated 11 months ago
- [TMLR 2024 J2C Certification] Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields☆39Updated 11 months ago
- ☆60Updated 3 years ago
- RetroBridge: Markov Bridge Model for Retrosynthesis Planning☆33Updated last year
- [TMLR 2023] Simulate time-integrated coarse-grained MD with multi-scale graph neural networks☆74Updated 2 years ago
- Mixed continous/categorical flow-matching model for de novo molecule generation.☆176Updated last month
- Official code repository of paper Equivariance via Minimal Frame Averaging for More Symmetries and Efficiency.☆19Updated last year
- Official implementation of pre-training via denoising for TorchMD-NET☆99Updated 2 years ago
- Timewarp is a research project using deep learning to accelerate molecular dynamics simulation.☆59Updated last year
- ☆26Updated 2 years ago
- Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.☆62Updated last year
- Flow-matching for coarse graining of miniproteins.☆19Updated 3 years ago
- Uncover meaningful structures of latent spaces learned by generative models with flows!☆42Updated last year
- Source code for Equivariant Flow Matching for Molecular Conformer Generation☆60Updated 6 months ago
- A GFlowNet with a chemical synthesis action space.☆114Updated last year
- ☆27Updated last year
- ICML2024: Equivariant Graph Neural Operator for Modeling 3D Dynamics☆60Updated last year
- generative model for drug discovery☆64Updated 3 months ago
- A repo for transferable sampling of molecular systems☆36Updated last month
- The official implementation of Energy-Inspired Molecular Conformation Optimization (ICLR 2022)☆36Updated 3 years ago
- Geometric super-resolution for molecular geometries☆42Updated 3 years ago
- Jax / Haiku implementation of DimeNet++.☆18Updated 3 years ago
- ☆34Updated 3 years ago