atomistic-machine-learning / schnetpack-gschnetLinks
G-SchNet extension for SchNetPack
☆63Updated 2 months ago
Alternatives and similar repositories for schnetpack-gschnet
Users that are interested in schnetpack-gschnet are comparing it to the libraries listed below
Sorting:
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆78Updated 8 months ago
- cG-SchNet - a conditional generative neural network for 3d molecular structures☆65Updated 2 years ago
- AIMNet-NSE model☆46Updated 2 years ago
- [TMLR 2023] Training and simulating MD with ML force fields☆115Updated last year
- AIMNet2: Fast and accurate machine-learned interatomic potential for molecular dynamics simulations☆57Updated 2 weeks ago
- An object-aware diffusion model for generating chemical reactions☆143Updated last year
- Polymer property prediction with GNNs and deep set learning.☆25Updated 2 years ago
- Diffusion model for transition state prediction☆44Updated 2 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆49Updated 3 years ago
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆66Updated 4 months ago
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆20Updated last year
- Δ-QML for medicinal chemistry☆105Updated 8 months ago
- tmQM dataset files☆62Updated 9 months ago
- Atoms In Molecules Neural Network Potential☆107Updated 6 years ago
- ☆157Updated 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
- Machine learning predictions of bond dissociation energy☆66Updated last year
- A package for all physics based/related models☆54Updated last year
- TrajCast: Force-Free MD Through Autoregressive Equivariant Networks☆58Updated 3 months ago
- ☆21Updated 11 months ago
- Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"☆21Updated last year
- G-SchNet - a generative model for 3d molecular structures☆145Updated 2 years ago
- Example scripts using the CSD Python API☆85Updated 3 weeks ago
- The official repository of Uni-pKa☆91Updated 9 months ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆82Updated 3 years ago
- Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)☆51Updated 2 years ago
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆47Updated 3 years ago
- Flow matching for accelerated simulation of atomic transport☆55Updated 2 months ago
- rule-based virtual polymer library generator☆47Updated 3 weeks ago