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FAIR Chemistry's library of machine learning methods for chemistry
Materials for the "Deep Learning 2" course at HSE AMI
Supporting data for "Simulating enzyme catalysis with electrostatically embedded machine learning potentials"
Interactif molecule representations / drawing as react components
Interactive roadmaps, guides and other educational content to help developers grow in their careers.
Repository containing pipelines developed for the SNAC-DB (Structural NANOBODY® VHH and Antibody Complex Database). SNAC-DB is ML-ready curation of the Protein Data Bank (PDB) for NANOBODY® VHH and…
Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over searching structure/activity relationships (SAR) derived from la…
fuses molecular language and graph representation for property prediction
A decision-making framework for the cost-efficient design of experiments, balancing the value of acquired experimental evidence and incurred costs.
A course in reinforcement learning in the wild
Repository for training, evaluating and using synthesis prediction models
Central repository for biomolecular foundation models with shared trainers and pipeline components
A Python package for processing molecules with RDKit in scikit-learn
Official implementation of All Atom Diffusion Transformers (ICML 2025)
A generalized computational framework for biomolecular modeling.
Конспект и оцениваемые задания курса «Операционные системы семейства UNIX. Системное программирование» от НИУ ВШЭ
Building Blocks for Equivariant Neural Networks in e3nn and PyTorch 2.0
Lbster: Language models for Biological Sequence Transformation and Evolutionary Representation
Python-centric Cookiecutter for Molecular Computational Chemistry Packages