Official repository for the Boltz biomolecular interaction models
- binding-prediction
- drug-discovery
- protein-structure
Repository Index
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High-performance C++ library for multiphysics and multibody dynamics simulations
A Deep Learning Toolkit for DTI, Drug Property, PPI, DDI, Protein Function Prediction (Bioinformatics)
- drug-repurposing
- deep-learning
- drug-target-interactions
- toolkit
A coupling library and ecosystem for partitioned multi-physics and multi-scale simulations, including surface and volume coupling.
- multi-physics
- fluid-structure-interaction
- high-performance-computing
- conjugate-heat-transfer
A lightweight high performance tensor algebra framework for modern C++
- tensors
- tensor-contraction
- multidimensional-arrays
- simd
Polygonal Surface Reconstruction from Point Clouds (C++ & Python)
- surface-reconstruction
- urban-modeling
- urban-reconstruction
- primitive-extraction
A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022)
- deep-learning
- pytorch
- deep-chemistry
- graph-neural-network
The RAW rational numbers library written in JavaScript
- fraction
- javascript
- math
- rational-numbers
⚗ A package useful for chemistry written in Python
- chemistry
- physical-chemistry
- chemical-kinetics
- chemical-formulas
Python-centric Cookiecutter for Molecular Computational Chemistry Packages
- cookiecutter
- python-packages
- molecular-sciences
- conda-environment
A High-Level Abstraction Framework for Quantum Algorithms
Source code for "DeepDTA: deep drug-target binding affinity prediction"
- protein-ligand-interactions
- convolutional-neural-networks
MolTrans: Molecular Interaction Transformer for Drug Target Interaction Prediction (Bioinformatics)
a unified framework for modeling chemically reactive systems
- chemical-equilibrium
- chemical-kinetics
- reactive-transport
- chemical-reactions
A Network Integration Approach for Drug-Target Interaction Prediction
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
Learning cell communication from spatial graphs of cells
- tensorflow
- gnn
- glm
- cvae
Rails frontend to The Genome Institute's drug gene interaction database.
🔟 Implementation of rational number arithmetic for .NET with arbitrary precision.
- arbitrary-precision
- biginteger
- bigrational
- c-sharp
Variations on Kirby & Paris' hydra battles and other entertaining math in Coq (collaborative, documented, includes exercises) [maintainer=@Casteran]
- coq
- hydra-battles
- ordinal-notations
- formal-proofs
NeoDTI: Neural integration of neighbor information from a heterogeneous network for discovering new drug-target interactions
- computational-biology
- bioinformatics
- graph-convolution
- deep-learning
An ActionScript 3 Geometry Library
CGRs, molecules and reactions manipulation