tiwarylab/RAVE tiwarylab/RAVE

  • Stars
    star
    40
  • Rank 676,859 (Top 14 %)
  • Language
    Python
  • License
    MIT License
  • Created over 4 years ago
  • Updated over 4 years ago
Twitter logo Share LinkedIn logo Share Facebook logo Share
tiwarylab/RAVE
github

tiwarylab

Reviews

There are no reviews yet. Be the first to send feedback to the community and the maintainers!

Repository Details

Reweighted Autoencoded Variational Bayes for Enhanced Sampling (RAVE)

More Repositories

1

alphafold2rave

Jupyter Notebook
57
star
2

GrASP

Graph Attention Site Prediction (GrASP): Identifying Druggable Binding Sites Using Graph Neural Networks with Attention
Python
49
star
3

LSTM-predict-MD

Learning Molecular Dynamics with Simple Language Model built upon Long Short-Term Memory Neural Network
Jupyter Notebook
42
star
4

State-Predictive-Information-Bottleneck

Jupyter Notebook
23
star
5

DDPM_REMD

Denoising diffusion probabilistic models for replica exchange
Jupyter Notebook
19
star
6

SGOOP

Spectral Gap Optimization of Parameters
Jupyter Notebook
17
star
7

DynamicsAE

A deep learning-based framework to uniquely identify an uncorrelated, isometric and meaningful latent representation.
Jupyter Notebook
17
star
8

amino

Automatic Mutual Information Noise Omission
Python
14
star
9

simple-diffusion

Demo of diffusion models #DDPM applied to molecular dynamics of small peptide
Jupyter Notebook
13
star
10

kinase_Aloop

Python
9
star
11

TERP

Thermodynamically Explainable Representations of AI and other black-box Paradigms
Jupyter Notebook
8
star
12

GNN-PLUMED-Nucleation

C++
6
star
13

Driving-and-characterizing-nucleation-of-urea-and-glycine-polymorphs-in-water

PLUMED Nest files for metadynamics simulations of urea and glycine nucleation in water
5
star
14

SPIB_kinetics

Jupyter Notebook
5
star
15

ps-LSTM

Training neural network with constraints
Jupyter Notebook
3
star
16

SGOOP-d

Jupyter Notebook
3
star
17

AF2RAVE_Glide-kinase

Jupyter Notebook
3
star
18

SPIB-biophysical-applications

Application of SPIB to study protein conformational dynamics and membrane permeation.
Python
2
star
19

Belief-Propagation

Belief Propagation on Factor Graphs
Jupyter Notebook
1
star
20

T4-lysozyme-loop

1
star
21

biobench-jarvis

Tiwary Lab contribution to the NIST JARVIS leaderboard
Jupyter Notebook
1
star
22

simulating-Langevin-dynamics

Jupyter Notebook
1
star
23

many-angle-OP

C++
1
star