Martini 3 small-molecule database

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

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

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

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

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

Martini 3 small-molecule database

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

Clustering of small molecules

Physicochemical Property data extraction from small molecule

Data Science Workshop Presentation October 2021.

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

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