Simon's repositories
lohi_splitter
Lo-Hi Splitter for Modern Splits of Molecular Datasets
lohi_neurips2023
Lo-Hi: Practical ML Drug Discovery Benchmark paper
tensor_to_structure
Convertion 3D density clouds into molecular structures
thesis_msu
My Russian MSU Computational Mathematics and Cybernetics thesis on 13C-Metabolic Flux Analysis
ClearMyMind
http://habrahabr.ru/post/239045/
computational_aging_course
Free online course on computational biology of aging driven by Jupyter book and supported by Skoltech.
deep_calculator
Make Artificial Intelligence Do Basic Math
deepchem
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
dockerfiles
My images
fast_radix_sort
boost::spread_sort, but faster
protein-language-challenge
Copenhagen Bioinformatics Hackathon 2021 Protein Edition - Protein Language Challenge
serotonin-affinity
Serotonin receptor affinity prediction
skill-assessments
Training requirements for joining projects
splito
Machine Learning dataset splitting for life sciences.