atomistic-machine-learning / G-SchNetLinks
G-SchNet - a generative model for 3d molecular structures
☆144Updated 2 years ago
Alternatives and similar repositories for G-SchNet
Users that are interested in G-SchNet are comparing it to the libraries listed below
Sorting:
- [TMLR 2023] Training and simulating MD with ML force fields☆112Updated 11 months ago
- G-SchNet extension for SchNetPack☆61Updated 11 months ago
- Codebase for Cormorant Neural Networks☆60Updated 3 years ago
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆130Updated last year
- GemNet model in PyTorch, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆214Updated 2 years ago
- cG-SchNet - a conditional generative neural network for 3d molecular structures☆62Updated 2 years ago
- ☆68Updated 3 years ago
- Public Implementation of ChIRo from "Learning 3D Representations of Molecular Chirality with Invariance to Bond Rotations"☆55Updated 4 years ago
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆78Updated 5 months ago
- Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"☆85Updated 3 years ago
- ☆164Updated last year
- An object-aware diffusion model for generating chemical reactions☆140Updated last year
- Atoms In Molecules Neural Network Potential☆105Updated 5 years ago
- GEOM: Energy-annotated molecular conformations☆233Updated 3 years ago
- A collection of QM data for training potential functions☆184Updated 8 months ago
- Predicting Organic Reactivity with LocalTransform☆48Updated 6 months ago
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆81Updated 4 years ago
- [TMLR 2023] Simulate time-integrated coarse-grained MD with multi-scale graph neural networks☆72Updated 2 years ago
- Δ-QML for medicinal chemistry☆103Updated 5 months ago
- Auto3D generates low-energy conformers from SMILES/SDF☆181Updated 5 months ago
- Rapid experimentation and scaling of deep learning models on molecular and crystal graphs.☆75Updated 2 years ago
- Official implementation of pre-training via denoising for TorchMD-NET☆97Updated 2 years ago
- Supporting code for the paper «Generative molecular design in low data regimes»☆64Updated 4 years ago
- Generative model for molecular distance geometry☆38Updated 2 years ago
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆176Updated 2 years ago
- Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics☆89Updated 8 months ago
- ☆24Updated last year
- Mol-CycleGAN - a generative model for molecular optimization☆78Updated 6 years ago
- Keras layers for end-to-end learning with rdkit and pymatgen☆61Updated last year
- Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)☆51Updated 2 years ago