learningmatter-mit / Coarse-Graining-Auto-encodersLinks
☆21Updated 6 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:
- Geometric super-resolution for molecular geometries☆41Updated 3 years ago
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆47Updated 3 years ago
- Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"☆20Updated last year
- Message Passing Neural Networks for Molecule Property Prediction☆45Updated 2 years ago
- Denoising diffusion probabilistic models for replica exchange☆24Updated 3 years ago
- Machine learning predictions of bond dissociation energy☆64Updated 11 months ago
- Unified Free Energy Dynamics (UFED) simulations with OpenMM☆35Updated last week
- DiAMoNDBack: Diffusion-denoising Autoregressive Model for Non-Deterministic Backmapping of Cα Protein Traces☆19Updated 3 months ago
- Keras layers for end-to-end learning with rdkit and pymatgen☆60Updated last year
- Learning Molecular Dynamics with Simple Language Model built upon Long Short-Term Memory Neural Network☆43Updated 3 years ago
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆47Updated 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
- learning coarse-grained force fields☆63Updated 3 years ago
- Implementation of Differentiable Molecular Simulations with torchMD.☆15Updated last year
- Neural relational inference for molecular dynamics simulations☆59Updated 2 years ago
- Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"☆20Updated 2 years ago
- Molecular Dynamic Graph Neural Network☆20Updated 4 years ago
- A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM☆52Updated 2 months ago
- A python package for performing GROMACS simulation ensembles☆16Updated 3 months ago
- Source code and input files associated to the paper "Targeted free energy perturbation revisited: Accurate free energies from mapped refe…☆13Updated 3 years ago
- The official repository of Uni-pKa☆66Updated 4 months ago
- cG-SchNet - a conditional generative neural network for 3d molecular structures☆62Updated 2 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆11Updated 5 years ago
- TrajCast: Force-Free MD Through Autoregressive Equivariant Networks☆55Updated 3 months ago
- A simple implementation of replica exchange MD simulations for OpenMM.☆24Updated 4 years ago
- Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations☆48Updated 3 months ago
- Accelerated sampling framework with autoencoder-based method☆23Updated 5 years ago
- Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics☆89Updated 7 months ago
- Code for extrapolation in materials property prediction as proposed in "Known Unknowns: Out-of-Distribution Property Prediction in Materi…☆22Updated 5 months ago
- Reweighted Autoencoded Variational Bayes for Enhanced Sampling (RAVE)☆43Updated 5 years ago