Deva Lab

Synthetic Data for More Accurate Deep Learning Models in Molecular Science: A Test Case of Protein-Ligand Binding Affinity Prediction

Graph neural network for drug-drug interaction prediction from SMILES (AIiH 2024, LNCS 14812)

Hybrid and baseline machine learning models for prediction of diseases from gut-microbiota.

A dataset for the decoys of protein-ligand binding, useful for training machine learning models.

Workshop Notebooks for ML4Science

Codes related to simulation and analyses of intrinsically disordered proteins with different combinations of force field and water models.