atomistic-machine-learning / schnetpack-gschnetLinks
G-SchNet extension for SchNetPack
☆63Updated last month
Alternatives and similar repositories for schnetpack-gschnet
Users that are interested in schnetpack-gschnet are comparing it to the libraries listed below
Sorting:
- AIMNet-NSE model☆46Updated 2 years ago
- AIMNet2: Fast and accurate machine-learned interatomic potential for molecular dynamics simulations☆45Updated last week
- cG-SchNet - a conditional generative neural network for 3d molecular structures☆65Updated 2 years ago
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆77Updated 7 months ago
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆65Updated 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
- Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"☆86Updated 3 years ago
- Generate and predict molecular electron densities with Euclidean Neural Networks☆49Updated 2 years ago
- Polymer property prediction with GNNs and deep set learning.☆25Updated 2 years ago
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆20Updated last year
- Diffusion model for transition state prediction☆44Updated 2 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆47Updated 3 years ago
- Δ-QML for medicinal chemistry☆105Updated 7 months ago
- A package for all physics based/related models☆54Updated last year
- MACE-OFF23 models☆56Updated 10 months ago
- ☆155Updated last year
- Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)☆51Updated 2 years ago
- Example scripts using the CSD Python API☆85Updated last week
- [ICLR 2025] Official Implementation of "Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy …☆21Updated 8 months ago
- Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"☆21Updated last year
- tmQM dataset files☆61Updated 9 months ago
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆27Updated 2 years ago
- This repository gathers the SchNet4AIM code along with some instructions and readme files.☆15Updated last year
- ☆14Updated last year
- The official repository of Uni-pKa☆89Updated 8 months ago
- Machine learning predictions of bond dissociation energy☆66Updated last year
- Flow matching for accelerated simulation of atomic transport☆53Updated 2 months ago
- Atoms In Molecules Neural Network Potential☆107Updated 6 years ago
- Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.☆28Updated 8 months ago