Stars
Access to Biological Web Services from Python.
"RAG-Anything: All-in-One RAG Framework"
BitBIRCH-Lean, a memory-efficient implementation of BitBIRCH designed for high-throughput clustering of huge molecular libraries
A LaTeX template for academic monographs (e.g., dissertations and thesis). This template serves both beginners and proficient LaTeX users.
Ruby gems for general-purpose AI agent systems: automation, research, data processing, customer support, content creation. SwarmSDK provides single-process orchestration, persistent memory with sem…
A high-performance, GPU-accelerated library for key computational chemistry tasks, such as molecular similarity, conformer generation, and geometry relaxation.
Template repository for setting a reproducible research project.
Molecular MHFP fingerprints for cheminformatics applications
This repo powers my experiment where ChatGPT manages a real-money micro-cap stock portfolio.
Therapeutics Commons (TDC): Multimodal Foundation for Therapeutic Science
This repository contains code, data, results, and visualizations for a recombination prediction study conducted at the Genome Biology Unit, Wageningen University.
Message Passing Neural Networks for Molecule Property Prediction
RDKit related blog posts, notebooks, and data.
Biosynthesis Navigator for Natural Products
Python package to run molecular dynamics simulation of a protein-ligand complex in a single line of code.
torch-molecule is a deep learning package for molecular discovery, designed with an sklearn-style interface for property prediction, inverse design and representation learning.
A Deep Learning Framework to Interpret Raw Mass Spectrometry (m/z) Data
Experiments for the method comparison paper.
Code repository of the paper "Variational Stochastic Gradient Descent for Deep Neural Networks" published at
A template for starting reproducible Python machine-learning projects with hardware acceleration. Find an example at https://github.com/CLAIRE-Labo/no-representation-no-trust
Scripts to calculate fingerprints and simiilarity matrices for natural product databases.