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alphafold2rave
GrASP
Graph Attention Site Prediction (GrASP): Identifying Druggable Binding Sites Using Graph Neural Networks with AttentionLSTM-predict-MD
Learning Molecular Dynamics with Simple Language Model built upon Long Short-Term Memory Neural NetworkRAVE
Reweighted Autoencoded Variational Bayes for Enhanced Sampling (RAVE)DDPM_REMD
Denoising diffusion probabilistic models for replica exchangeSGOOP
Spectral Gap Optimization of ParametersDynamicsAE
A deep learning-based framework to uniquely identify an uncorrelated, isometric and meaningful latent representation.amino
Automatic Mutual Information Noise Omissionsimple-diffusion
Demo of diffusion models #DDPM applied to molecular dynamics of small peptidekinase_Aloop
TERP
Thermodynamically Explainable Representations of AI and other black-box ParadigmsGNN-PLUMED-Nucleation
Driving-and-characterizing-nucleation-of-urea-and-glycine-polymorphs-in-water
PLUMED Nest files for metadynamics simulations of urea and glycine nucleation in waterSPIB_kinetics
ps-LSTM
Training neural network with constraintsSGOOP-d
AF2RAVE_Glide-kinase
SPIB-biophysical-applications
Application of SPIB to study protein conformational dynamics and membrane permeation.Belief-Propagation
Belief Propagation on Factor GraphsT4-lysozyme-loop
biobench-jarvis
Tiwary Lab contribution to the NIST JARVIS leaderboardsimulating-Langevin-dynamics
many-angle-OP
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