Stars
Official code repo for the paper "LlaSMol: Advancing Large Language Models for Chemistry with a Large-Scale, Comprehensive, High-Quality Instruction Tuning Dataset"
Repository of the VirtuousUmami tool able to predict the umami taste of a query compound from its molecular structure
Rapid and efficient image preprocessing pipeline for multiplexed spatial proteomics. Code to compare several techniques to denoise Imaging Mass cytometry
Co-expression & functional inference of biosynthetic gene clusters
"ClawWork: OpenClaw as Your AI Coworker - 💰 $15K earned in 11 Hours"
A fast, scalable, high performance Gradient Boosting on Decision Trees library, used for ranking, classification, regression and other machine learning tasks for Python, R, Java, C++. Supports comp…
Self-supervised learning of molecular representations from millions of tandem mass spectra using DreaMS (Nat Biotechnology)
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.