devalab/DART

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devalab/DART

devalab

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molgpt

DeepPocket

Ligand Binding Site detection using Deep Learning

CIGIN

AAAI 2020: Chemically Interpretable Graph Interaction Network for Prediction of Pharmacokinetic Properties of Drug-like Molecules

Jupyter Notebook

MoleGuLAR

Repository for MoleGuLAR: Molecule generation using Reinforcement Learning and Alternating Rewards

Jupyter Notebook

BAND-NN

J. Comp. Chem. 2020, 41, 790-799

SCONES

Self-Consistent Neural Network for Protein Stability Prediction upon Mutations

ml4science_tut

ML for Science Tutorials

Jupyter Notebook

SpectraToStructure

MO-MEMES

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

BiRDS

DING

Deep learning enabled for INorganic material Generator (https://doi.org/10.1039/D0CP03508D)

Jupyter Notebook

SwinFUSE

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

Jupyter Notebook

Apobind

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

Protein-Ligand-Dataset-Bias

Latent biases present in ML methods used for protein-ligand interaction prediction tasks

Jupyter Notebook

delNetFF

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

parkinsonsfromgait

Jupyter Notebook

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

TorRNA

Improved prediction of Torsion angles of RNA by leveraging large language models

Jupyter Notebook

covid19-risk-stratification-india

Jupyter Notebook

rex_md_kinetic

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