Deva Lab (@devalab)
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Top repositories

1

molgpt

Python
131
star
2

DeepPocket

Ligand Binding Site detection using Deep Learning
Python
89
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3

CIGIN

AAAI 2020: Chemically Interpretable Graph Interaction Network for Prediction of Pharmacokinetic Properties of Drug-like Molecules
Jupyter Notebook
35
star
4

MoleGuLAR

Repository for MoleGuLAR: Molecule generation using Reinforcement Learning and Alternating Rewards
Jupyter Notebook
22
star
5

BAND-NN

J. Comp. Chem. 2020, 41, 790-799
Python
10
star
6

SCONES

Self-Consistent Neural Network for Protein Stability Prediction upon Mutations
Python
10
star
7

ml4science_tut

ML for Science Tutorials
Jupyter Notebook
9
star
8

SpectraToStructure

Python
8
star
9

MO-MEMES

Implementation of MO-MEMES, an extension to the Machine learning framework for Enhanced MolEcular Screening (MEMES) framework for multi-objective Bayesian optimization.
Python
7
star
10

BiRDS

Perl
7
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11

DING

Deep learning enabled for INorganic material Generator (https://doi.org/10.1039/D0CP03508D)
Jupyter Notebook
5
star
12

SwinFUSE

Official code for SwinFUSE to be presented in Self-supervised Modality-agnostic Pre-training Of Swin Transformers at ISBI'24
Jupyter Notebook
4
star
13

Apobind

Apo structures for protein-ligand complexes in PDBbind V. 2019
Python
4
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14

Protein-Ligand-Dataset-Bias

Latent biases present in ML methods used for protein-ligand interaction prediction tasks
Jupyter Notebook
3
star
15

delNetFF

Delta Net Force Field (https://doi.org/10.1021/acs.jpca.0c03926)
Python
3
star
16

parkinsonsfromgait

Jupyter Notebook
3
star
17

DeepSPInN

A framework that predicts the molecular structure when given Infrared and 13C Nuclear magnetic resonance spectra without referring to any pre-existing spectral databases or molecular fragment knowledge bases
Jupyter Notebook
3
star
18

TorRNA

Improved prediction of Torsion angles of RNA by leveraging large language models
Jupyter Notebook
2
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19

DART

Jupyter Notebook
1
star
20

covid19-risk-stratification-india

Jupyter Notebook
1
star
21

rex_md_kinetic

J. Chem. Theory Comput. 2018, 14, 7, 3365-3380
Python
1
star