kyonofx / scdp
[NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"
☆11Updated last month
Related projects ⓘ
Alternatives and complementary repositories for scdp
- Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)☆42Updated last year
- Official implementation of the NeurIPS 23 spotlight paper of ♾️InfGCN♾️.☆11Updated 11 months ago
- Diffusion model for transition state prediction☆30Updated 11 months ago
- G-SchNet extension for SchNetPack☆49Updated 2 weeks ago
- ☆11Updated 7 months ago
- ☆52Updated last year
- Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"☆19Updated 5 months ago
- A Group Symmetric Stochastic Differential Equation Model for Molecule Multi-modal Pretraining, ICML'23☆31Updated 7 months ago
- The code for "Graph Diffusion Transformer for Multi-Conditional Molecular Generation"☆25Updated 5 months ago
- a curated list of resources for everyone interested in learning about digital chemistry☆19Updated last month
- [TMLR 2023] Training and simulating MD with ML force fields☆103Updated 3 weeks ago
- ☆10Updated 7 months ago
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆58Updated 3 weeks ago
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.☆17Updated 2 years ago
- A GFlowNet with a chemical synthesis action space.☆34Updated this week
- Multi-modal conditioning diffusion model for MOFs generation☆14Updated last week
- ☆33Updated last year
- ☆26Updated 8 months ago
- cG-SchNet - a conditional generative neural network for 3d molecular structures☆53Updated last year
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆72Updated 7 months ago
- A library for building equivariant neural networks and a zoo of implementations & examples.☆31Updated 2 years ago
- ☆42Updated 10 months ago
- Geometric super-resolution for molecular geometries☆38Updated 2 years ago
- This repository gathers the SchNet4AIM code along with some instructions and readme files.☆12Updated 8 months ago
- Official implementation of pre-training via denoising for TorchMD-NET☆87Updated last year
- Mixed continous/categorical flow-matching model for de novo molecule generation.☆54Updated this week
- ☆10Updated 2 months ago
- A light-weight PyTorch extension for equivariant deep learning☆15Updated 3 months ago
- DiAMoNDBack: Diffusion-denoising Autoregressive Model for Non-Deterministic Backmapping of Cα Protein Traces☆17Updated 8 months ago
- Implementation for NeurIPS 2023 paper "Equivariant Flow Matching with Hybrid Probability Transport for 3D Molecule Generation"☆24Updated 5 months ago