Molecular Processing Made Easy.
- python
- molecule
- rdkit
- drug-discovery
Repository Index
47,133 repositories indexed
73–96 of 183 · Most stars
Generative biopolymer design with rich conditioning.
A Python platform to perform parallel computations of optimisation tasks (global and local) via the asynchronous generalized island model.
- optimization
- optimization-algorithms
- optimization-methods
- optimization-problem
A library provides spatial data and geometric algorithms
- geometry-library
- gis
- geospatial
- golang
[ICLR 2024] DNABERT-2: Efficient Foundation Model and Benchmark for Multi-Species Genome
- dataset
- dna
- dna-processing
- dna-training
skimpy is a light weight tool that provides summary statistics about variables in data frames within the console.
- eda
- pandas
- data-science
- exploratory-data-analysis
Large collection of number systems providing custom arithmetic for mixed-precision algorithm development and optimization for AI, Machine Learning, Computer Vision, Signal Processing, CAE, EDA, control, optimization, estimation, and approximation.
- arithmetic
- integer-arithmetic
- fixed-point-arithmetic
- rational-arithmetic
open source software for bidimensional and tridimensional remeshing
- mesh
- mesh-adaptation
- anisotropic-mesh-adaptation
- isotropic-mesh-adaptation
Official repository for the ProteinGym benchmarks
- benchmark
- computational-biology
- protein
- protein-design
Tools for computational pathology
- machine-learning
- digital-pathology
- computational-pathology
- biomedical-image-processing
A dependency-free cross-platform swiss army knife for PDB files.
- python
- protein
- pdb
- bioinformatics
The fastest automatic differentiation library for C++, with Python bindings. Forward, adjoint and higher-order derivatives, checkpointing, Eigen support and JIT. Reproducible benchmarks against CppAD, Adept and autodiff.
- automatic-differentiation
- aad
- algorithmic-differentiation
- autodiff
PyKEP is a scientific library providing basic tools for research in interplanetary trajectory design.
- interplanetary
- mission-analysis
- astrodynamics
- aerospace
Iterative Linear Quadratic Regulator with auto-differentiatiable dynamics models
- trajectory-optimization
- differential-dynamic-programming
- theano
- dynamics-models
The fast Continuous Wavelet Transform (fCWT) is a library for fast calculation of CWT.
- cwt
- matlab
- cpp
- optimization
Quantum Computer Library for Everyone
- quantum
- python
- quantum-computing
- quantum-algorithms
Produce a sharp image of a planetary system object (moon, sun, planets) from many seeing-affected frames according to the "lucky imaging" technique.
Collection of self-contained header-only libraries for C++17
Supernodal sparse direct solver. https://portal.nersc.gov/project/sparse/superlu/
The TiGL Geometry Library to process aircraft geometries in pre-design.
- opencascade
- aircraft
- c-plus-plus
- geometry
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
Solve automatic numerical differentiation problems in one or more variables.
Kaapana is an open source toolkit for state of the art platform provisioning in the field of medical data analysis. The applications comprise AI-based workflows and federated learning scenarios with a focus on radiological and radiotherapeutic imaging. The name Kaapana comes from the Hawaiian word kaʻāpana, meaning "distributor" or "part".
- imaging
- ai
- cloud-computing
- medical-imaging