atomistic-machine-learning / G-SchNetLinks
G-SchNet - a generative model for 3d molecular structures
☆145Updated 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☆115Updated last year
- G-SchNet extension for SchNetPack☆64Updated 2 months ago
- ☆69Updated 3 years ago
- Codebase for Cormorant Neural Networks☆60Updated 3 years ago
- GemNet model in PyTorch, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆215Updated 2 years ago
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆132Updated last year
- cG-SchNet - a conditional generative neural network for 3d molecular structures☆65Updated 2 years ago
- An object-aware diffusion model for generating chemical reactions☆143Updated last year
- Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)☆51Updated 2 years ago
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆78Updated 8 months ago
- Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023☆133Updated last year
- Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics☆91Updated last year
- [TMLR 2023] Simulate time-integrated coarse-grained MD with multi-scale graph neural networks☆74Updated 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
- Public Implementation of ChIRo from "Learning 3D Representations of Molecular Chirality with Invariance to Bond Rotations"☆56Updated 4 years ago
- Atoms In Molecules Neural Network Potential☆107Updated 6 years ago
- List of Geometric GNNs for 3D atomic systems☆119Updated last year
- Official implementation of pre-training via denoising for TorchMD-NET☆99Updated 2 years ago
- GEOM: Energy-annotated molecular conformations☆239Updated 3 years ago
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆66Updated 4 months ago
- Mol-CycleGAN - a generative model for molecular optimization☆78Updated 6 years ago
- Implementation of Learning Gradient Fields for Molecular Conformation Generation (ICML 2021).☆172Updated 4 years ago
- Δ-QML for medicinal chemistry☆105Updated 8 months ago
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆47Updated 4 years ago
- A collection of QM data for training potential functions☆189Updated 11 months ago
- ☆24Updated last year
- Message Passing Neural Networks for Molecule Property Prediction☆49Updated 3 years ago
- ☆27Updated 3 years ago
- Auto3D generates low-energy conformers from SMILES/SDF☆187Updated 2 weeks 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