learningmatter-mit / Coarse-Graining-Auto-encodersLinks
☆21Updated 5 years ago
Alternatives and similar repositories for Coarse-Graining-Auto-encoders
Users that are interested in Coarse-Graining-Auto-encoders are comparing it to the libraries listed below
Sorting:
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆46Updated 3 years ago
- Machine learning predictions of bond dissociation energy☆63Updated 10 months ago
- Geometric super-resolution for molecular geometries☆41Updated 3 years ago
- Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"☆20Updated last year
- learning coarse-grained force fields☆63Updated 3 years ago
- Keras layers for end-to-end learning with rdkit and pymatgen☆60Updated last year
- Molecular Dynamic Graph Neural Network☆19Updated 4 years ago
- cG-SchNet - a conditional generative neural network for 3d molecular structures☆61Updated 2 years ago
- Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"☆84Updated 3 years ago
- Denoising diffusion probabilistic models for replica exchange☆24Updated 3 years ago
- Implementation of "Denoise Pretraining on Non-equilibrium Molecular Conformations for Accurate and Transferable Neural Potentials" in PyT…☆14Updated 2 years ago
- Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics☆87Updated 6 months ago
- G-SchNet - a generative model for 3d molecular structures☆141Updated 2 years ago
- Unified Free Energy Dynamics (UFED) simulations with OpenMM☆34Updated last year
- Learning Molecular Dynamics with Simple Language Model built upon Long Short-Term Memory Neural Network☆43Updated 3 years ago
- Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations☆44Updated 3 months ago
- The Block Copolymer Phase Behavior Database (BCDB)☆18Updated last year
- G-SchNet extension for SchNetPack☆60Updated 9 months ago
- Force field-inspired molecular representation learning model☆21Updated last year
- Graph-based genetic algorithm☆88Updated 4 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆44Updated 2 years ago
- Get access to our MD data files.☆29Updated last year
- Implementation of Differentiable Molecular Simulations with torchMD.☆15Updated last year
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆39Updated 4 years ago
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆47Updated 2 years ago
- [TMLR 2023] Training and simulating MD with ML force fields☆112Updated 9 months ago
- Generative model for molecular distance geometry☆38Updated 2 years ago
- Flow-matching for coarse graining of miniproteins.☆18Updated 2 years ago
- In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes☆32Updated 4 years ago
- Accelerated sampling framework with autoencoder-based method☆23Updated 5 years ago