A formalization of geometry in Coq based on Tarski's axiom system
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Fast Math Library for Delphi
- delphi-rtl
- delphi-fastmath
- fastmath
- overloaded-operators
A Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discovery.
ChemML is a machine learning and informatics program suite for the chemical and materials sciences.
- quantum-mechanics
- materials-informatics
- data-science
- machine-learning
A library of abstract interfaces for mathematical structures in Coq [maintainer=@spitters,@Lysxia]
- coq-library
- typeclasses
- mathematics
- coq
LLM for Drug Editing, ICLR 2024
- chatgpt
- conversation
- drug
- drug-discovery
Code for "Predicting Cellular Responses to Novel Drug Perturbations at a Single-Cell Resolution", NeurIPS 2022.
- disentanglement
- drug-discovery
- genomics
- perturbation
TransformerCPI: Improving compound–protein interaction prediction by sequence-based deep learning with self-attention mechanism and label reversal experiments(BIOINFORMATICS 2020) https://doi.org/10.1093/bioinformatics/btaa524
- self-attention
- compound-protein-interaction
- transformercpi
- structure-free-virtual-sreening
Optimising chemical reactions using machine learning
- chemistry
- machine-learning
- optimization
- bayesian-optimization
A library of mechanised undecidability proofs in the Coq proof assistant.
Coq Repository at Nijmegen [maintainers=@spitters,@VincentSe,@Lysxia]
- coq-library
- real-number
- coq
- coq-ci
TypeDB Bio: Biomedical Knowledge Graph
- bioinformatics
- knowledge-graph
- knowledge-base
- drug-discovery
NeoDTI: Neural integration of neighbor information from a heterogeneous network for discovering new drug-target interactions
- computational-biology
- bioinformatics
- graph-convolution
- deep-learning
Classification and Gradient-based Localization of Chest Radiographs using PyTorch.
- fine-tuning
- vgg16
- resnet18
- densenet121
A powerful library extending VBA with over 100 functions for math, stats, finance, and data manipulation. It supports matrix operations, and user-defined functions, enhancing automation and analysis within Microsoft Office and LibreOffice environments for data management, financial calculations, an more.
- equation-systems
- mathematical-expression-parser
- mathematical-expressions-evaluator
- determinant-calculation
Graph Theory [maintainers=@chdoc,@damien-pous]
- coq
- graph-theory
- mathcomp
- docker-coq-action
Prime numbers for Coq
- coq
- theorem-proving
- elliptic-curves
- prime-numbers
Generic, zero-alloc, 100%-test covered Quadtree for golang
- golang-library
- quadtree
- data-structures
- generics
Multi-stage Riemannian flow matching for physically valid molecular docking, with GNINA scoring, PoseBusters filtering, CLI inference, and benchmarks.
- alphafold3
- docking
- drug-design
- drug-discovery
The formal proof of the Odd Order Theorem
- coq
- ssreflect
- mathcomp
- feit-thompson-theorem
Partial Commutative Monoids
- partial-commutative-monoid
- separation-logic
- coq
- coq-library
Coq formalization of algorithms due to Tarjan and Kosaraju for finding strongly connected graph components using Mathematical Components and SSReflect [maintainers=@CohenCyril,@palmskog]
- coq
- mathcomp
- ssreflect
- tarjan-algorithm
Coqtail is a library of mathematical theorems and tools proved inside the Coq proof assistant. Results range mostly from arithmetic to real and complex analysis. [maintainer=@jmadiot]
- coq
- complex-analysis
- real-analysis
UV-first benchmark for protein-ligand docking with reproducible annotation, pocket similarity, and HPC workflows.
- benchmark
- bioinformatics
- cheminformatics
- computational-chemistry