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Official repository for the ProteinGym benchmarks
Finetune Llama 3.3, DeepSeek-R1, Mistral, Phi-4 & Gemma 2 LLMs 2-5x faster with 70% less memory
Make websites accessible for AI agents
⚡ TabPFN: Foundation Model for Tabular Data ⚡
MemSurfer is a software tool to compute bilayer membrane surfaces.
Benchmark datasets, data loaders, and evaluators for graph machine learning
A Pytorch implementation of Sparsely-Gated Mixture of Experts, for massively increasing the parameter count of language models
Fast and scalable uncertainty quantification for neural molecular property prediction, accelerated optimization, and guided virtual screening.
The implementation of the paper "Multi-Modal Representation Learning for Molecular Property Prediction: Sequence, Graph, Geometry".
A generic Mixture Density Networks (MDN) implementation for distribution and uncertainty estimation by using Keras (TensorFlow)
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
active learning for accelerated high-throughput virtual screening
Implementation of MolCLR: "Molecular Contrastive Learning of Representations via Graph Neural Networks" in PyG.
SELFormer: Molecular Representation Learning via SELFIES Language Models
Target Sequence-Conditioned Generation of Peptide Binders via Masked Language Modeling
Implementation of CycPeptMP, an accurate and efficient model for predicting the membrane permeability of cyclic peptides
Precise reaction atom-to-atom mapping with LocalMapper
Retrosynthesis Prediction with an Iterative String Editing Model
Local Interaction Score (LIS) Calculation from AlphaFold-Multimer (Enhanced Protein-Protein Interaction Discovery via AlphaFold-Multimer)
Prefect is a workflow orchestration framework for building resilient data pipelines in Python.
Open source platform for the machine learning lifecycle
The Open Source Feature Store for Machine Learning