The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)
- ai-for-science
- diffusion-models
- drug-design
- equivariant-networks
Repository Index
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One open-source modeler for structures, heat and fluids, built from scratch in pure Rust: parametric part in, verified results out. Automatic all-hex and tet meshing, our own nonlinear implicit and explicit FEA, heat transfer and lattice Boltzmann CFD — every result checked against theory. For engineers and AI agents alike. Free, forever.
- cae
- cfd
- computational-mechanics
- explicit-dynamics
The universe in numbers. Free, open-source calculators for everything countable.
GraphDTA: Predicting drug-target binding affinity with graph neural networks
Source code for "DeepDTA: deep drug-target binding affinity prediction"
- protein-ligand-interactions
- convolutional-neural-networks
Native R and Python sample-deletion robustness for omics: candidate certificates, minimum deletion bounds, Bioconductor model refits and donor-level pseudobulk
- bioinformatics
- exact-optimization
- metabolomics
- paired-data
Schema and generated objects for biolink data model and upper ontology
- biolink
- monarchinitiative
- gene-ontology
- datamodel
:spider_web: Simple mesh generator inspired by distmesh.
- mesh
- finite-elements
- mathematics
- mesh-generation
A simple cross platform .NET API for Intel MKL
- mkl
- cross-platform
- matrix
- linear-algebra
🏃 The go-to single-cell Foundation Model
- batch-correction
- cell-biology
- celltype-annotation
- denoising
OFF, Open source Finite volume Fluid dynamics code
- fluid-dynamics
- fortran
- oop
- cfd
Python package for image-based profiling
- cytominer
- microscopy
- morphological-profiling
- python
Official repo for CellPLM: Pre-training of Cell Language Model Beyond Single Cells.
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
Methods for Image-Based Cell Profiling
A common lisp library that provides a numeric type with optional unit and/or uncertainty for computations with automatic error propagation.
Fast, deterministic cell-type deconvolution for million-bin spatial transcriptomics
- bioinformatics
- cell-type-deconvolution
- computational-biology
- deconvolution
ODE system solver made simple. For IVPs (initial value problems).
- runge-kutta-fehlberg
- runge-kutta
- simulation
- ode-solver
Quartz - A Crystal Modeling & Simulation framework
- quartz
- simulation
- modeling
- pdevs
Minimization algorithms on pure Ruby