atomistic-machine-learning / schnetpack-gschnetLinks
G-SchNet extension for SchNetPack
☆62Updated this week
Alternatives and similar repositories for schnetpack-gschnet
Users that are interested in schnetpack-gschnet are comparing it to the libraries listed below
Sorting:
- ☆43Updated last month
- cG-SchNet - a conditional generative neural network for 3d molecular structures☆62Updated 2 years ago
- [TMLR 2023] Training and simulating MD with ML force fields☆113Updated last year
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆78Updated 6 months ago
- AIMNet-NSE model☆46Updated last year
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆64Updated 2 months ago
- Polymer property prediction with GNNs and deep set learning.☆24Updated 2 years ago
- Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"☆86Updated 3 years ago
- An object-aware diffusion model for generating chemical reactions☆140Updated last year
- Δ-QML for medicinal chemistry☆103Updated 6 months ago
- Diffusion model for transition state prediction☆44Updated last year
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆20Updated last year
- ☆153Updated last year
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆142Updated this week
- A package for all physics based/related models☆53Updated last year
- rule-based virtual polymer library generator☆47Updated last month
- Message Passing Neural Networks for Molecule Property Prediction☆47Updated 3 years ago
- MACE-OFF23 models☆53Updated 9 months ago
- The official repository of Uni-pKa☆84Updated 7 months ago
- Reweighted Autoencoded Variational Bayes for Enhanced Sampling (RAVE)☆44Updated 5 years ago
- Generate and predict molecular electron densities with Euclidean Neural Networks☆48Updated 2 years ago
- tmQM dataset files☆57Updated 7 months ago
- Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"☆21Updated last year
- Flow matching for accelerated simulation of atomic transport☆46Updated 3 weeks ago
- Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.☆60Updated last year
- [ICLR 2025] Official Implementation of "Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy …☆21Updated 6 months ago
- ☆34Updated 3 months ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆79Updated 3 years ago
- Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)☆51Updated 2 years ago
- CAlculation of NMR Chemical Shifts using Deep LEarning☆58Updated 2 years ago