Sequential design of adsorption simulation for small molecule adsorption in a MOF

Implementation of generative models for the design of small molecules

Stochastic Conformation Analysis at semi empirical level with ab initio refinement​

Software for Preprocessing MSI-CE-MS Data

Code for the paper "A Combination of Machine Learning and PBPK Modeling Approach for Pharmacokinetics Prediction of Small Molecules in Humans"

Data Science Workshop Presentation October 2021.

Physicochemical Property data extraction from small molecule

Multi-objective generative AI for designing novel brain-targeting small molecules.

Clustering of small molecules

Martini 3 small-molecule database

[Bioinformatics] 3DMolMS: prediction of tandem mass spectra from 3D molecular conformations

AnnapuRNA: a scoring function for predicting RNA-small molecule interactions.

Awesome papers and codes list of analytical chemistry-related deep learning methods

Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"

MIMOSA: Multi-constraint Molecule Sampling for Molecule Optimization (AAAI 21')

Martini 3 small-molecule database