Spectral entropy for mass spectrometry data.

Ultra-fast and Accurate Spectrum Matching

A Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discovery.

Python script to run Vina-GPU against the AlphaFold proteome of any species

Universal workbench incorporating msdial, msfinder, and mrmprobs

💪 Models' quality and performance metrics (R2, ICC, LOO, AIC, BF, ...)

Tidy Geospatial Networks in R

{mvgam} R 📦 to fit Dynamic Bayesian Generalized Additive Models for multivariate modeling and forecasting

Simulated data and related materials from the 2015 NIEHS Mixtures Workshop

Source for book "Feature Engineering A-Z"

Beautiful and customizable model summaries in R.

Chemical representation learning paper in Digital Discovery

Guide to processing raw LCMS metabolomic and lipidomic data using MS-DIAL, followed by data pre-processing and secondary annotation (of metabolites) in R.

An R library for estimating causal effects

Causal Discovery in Python. Learning causality from data.

This is the repository for the R package bmstdr.

Encoding MS/MS spectra using formula transformers for inferring molecular properties

A collection of libraries to optimise AI model performances

My contributions to the #TidyTuesday challenge, a weekly data visualization challenge. All plots are 💯 created in R with ggplot2.

Download Weather Data from Japan Meteorological Agency Website

Codebase for WHO estimates of excess mortality associated with the COVID-19 pandemic

Construct database and identify metabolites.

OW/OGWDW/SRMD/TSB - This repository contains the code and instructions for using the LCMRL calculator

Stan models for state space time series

Figures and code for "Reference data based insights expand understanding of human metabolomes"

A collection of fast (utility) functions for data analysis. Column- and row- wise means, medians, variances, minimums, maximums, many t, F and G-square tests, many regressions (normal, logistic, Po…