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A Python package to flexibly aggregate ChEMBL data into ML-ready datasets using configurable quality filters
AI agents running research on single-GPU nanochat training automatically
A Python package that uses stratified sampling to sample the chemical space around different chemical Series.
Solve ODEs fast, with support for PyMC
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
Practical Cheminformatics with Marimo
BitBIRCH-Lean, a memory-efficient implementation of BitBIRCH designed for high-throughput clustering of huge molecular libraries
The old-font that powered Excalidraw. Now replaced by Excalifont.
An orchestration platform for the development, production, and observation of data assets.
Simple package for fast molecular similarity searches
Community extensions for TabPFN - the foundation model for tabular data. Built with TabPFN! 🤗
Source code accompanying the 'An end-to-end attention-based approach for learning on graphs' paper
COCONUT (COlleCtion of Open Natural prodUcTs): A comprehensive platform facilitating natural product research by providing data, tools, and services for deposition, curation, and reuse.
DuckLake is an integrated data lake and catalog format
Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda et al.
Strategies for Pre-training Graph Neural Networks
FAIR Chemistry's library of machine learning methods for chemistry
A game theoretic approach to explain the output of any machine learning model.
Scikit-Criteria is a collection of Multiple-criteria decision analysis (MCDA) methods integrated into scientific python stack. Is Open source and commercially usable.
toolkit for prediction pKa values of small molecules via graph convolutional networks
Composable transformations of Python+NumPy programs: differentiate, vectorize, JIT to GPU/TPU, and more
⚡ TabPFN: Foundation Model for Tabular Data ⚡
Cloud-Optimize your Scientific Data as Virtual Zarr stores, using xarray syntax.