tiwarylab / LSTM-predict-MDLinks
Learning Molecular Dynamics with Simple Language Model built upon Long Short-Term Memory Neural Network
☆43Updated 3 years ago
Alternatives and similar repositories for LSTM-predict-MD
Users that are interested in LSTM-predict-MD are comparing it to the libraries listed below
Sorting:
- Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"☆84Updated 3 years ago
- Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics☆89Updated 7 months ago
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆77Updated 3 months ago
- rid☆21Updated 4 years ago
- The official repository of Uni-pKa☆66Updated 4 months ago
- G-SchNet extension for SchNetPack☆60Updated 9 months ago
- cG-SchNet - a conditional generative neural network for 3d molecular structures☆62Updated 2 years ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆70Updated 2 months ago
- Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"☆20Updated last year
- The graph-convolutional neural network for pka prediction☆82Updated last year
- Force Fields☆64Updated 7 months ago
- Diffusion model for transition state prediction☆40Updated last year
- ☆15Updated 3 years ago
- Scripts to interface TorchANI NNP with NAMD☆32Updated 2 years ago
- Reweighted Autoencoded Variational Bayes for Enhanced Sampling (RAVE)☆43Updated 5 years ago
- MDANCE is a flexible n-ary clustering package for all applications.☆70Updated last month
- Geometric super-resolution for molecular geometries☆41Updated 3 years ago
- ☆65Updated last month
- Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations☆50Updated 4 months ago
- Machine learning predictions of bond dissociation energy☆64Updated 11 months ago
- COBY (Coarse Grained System Builder) can be used to create coarse-grained systems in Martini 3☆40Updated this week
- GNN, GCN, Molecular Solubility, RDKit, Cheminformatics☆44Updated 2 months ago
- Self-supervised neural nets to understand protein mutations☆39Updated 4 years ago
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆47Updated 3 years ago
- ☆30Updated last year
- TrajCast: Force-Free MD Through Autoregressive Equivariant Networks☆55Updated 3 months ago
- Automated Adaptive Absolute alchemical Free Energy calculator☆105Updated this week
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆48Updated 4 years ago
- Workshop teaching QMMM using Amber☆65Updated 3 weeks ago
- The public versio☆61Updated 2 years ago