LLM for Drug Editing, ICLR 2024

A Deep Learning Framework to Interpret Raw Mass Spectrometry (m/z) Data

Intrinsic Peak Analysis (IPA) pipeline for peak-picking in large-scale untargeted small molecule analysis including metabolomics, lipidomics, exposomics, and environmental studies.

Prediction of Protein-Small molecule binding affinities

United Formula Annotation (UFA) for LC-HRMS data

Composite Spectra Analysis

ADMET calculations from different research paper and a goal to make it memory efficent with ML implementations.

MolMeDB is an open chemistry database about interactions of molecules with membranes.

Representation of aqueous solubility of small molecules using PCA.

Refinement and analysis of structures against single crystal diffraction data

biosynthetic-gene-clusters toolkit