Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
- quantum-chemistry
- c-plus-plus
- python
- computational-chemistry
Repository Index
47,133 repositories indexed
73–96 of 231 · Most stars
:chart_with_upwards_trend: Adaptive: parallel active learning of mathematical functions
- adaptive-learning
- machine-learning
- python
- live-plots
WeeWX code repository
- weather
- python
- weewx
- raspberry-pi
Fast NumPy array functions written in C
- c
- python
- numpy
- fast
Official Repository for the Uni-Mol Series Methods
- molecular-modeling
- pre-trained-model
- pretraining
- deep-learning
🦖 ClawBio - The first bioinformatics-native AI agent skill library. Local-first. Reproducible. Open. Free.
Cloud-native genomic dataframes and batch computing
- genetics
- vcf
- genomics
- gwas
ADAM is a genomics analysis platform with specialized file formats built using Apache Avro, Apache Spark, and Apache Parquet. Apache 2 licensed.
Validated, scalable, community developed variant calling, RNA-seq and small RNA analysis
Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models
- machine-learning
- generative-models
- drug-discovery
- benchmark
:spider_web: Gmsh for Python
- python
- pypi
- mesh-generation
- engineering
Scientific-grade astronomy routines for Python
Polygonal Surface Reconstruction from Point Clouds (C++ & Python)
- surface-reconstruction
- urban-modeling
- urban-reconstruction
- primitive-extraction
OpenMDAO repository.
- nasa
- open-source
- framework
- openmdao
3D medical imaging reconstruction software
- dicom
- dicom-viewer
- magnetic-resonance-imaging
- medical-image-processing
Python package for graph neural networks in chemistry and biology
- deep-learning
- graph-neural-networks
- dgl
- cheminformatics
In-memory nucleotide sequence k-mer counting, filtering, graph traversal and more
- dna
- k-mer
- python
- bloom-filter
A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022)
- deep-learning
- pytorch
- deep-chemistry
- graph-neural-network
:triangular_ruler: Numerical integration (quadrature, cubature) in Python
- quadrature
- integration
- mathematics
- engineering
DNABERT: pre-trained Bidirectional Encoder Representations from Transformers model for DNA-language in genome
- kmer
- dnabert-model
- kmer-format
- gpu
OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research
Simultaneous Nuclear Instance Segmentation and Classification in H&E Histology Images.
Tasks Assessing Protein Embeddings (TAPE), a set of five biologically relevant semi-supervised learning tasks spread across different domains of protein biology.
- deep-learning
- protein-sequences
- protein-structure
- semi-supervised-learning
An open library for the analysis of molecular dynamics trajectories
- molecular-dynamics
- python
- mdtraj
- rmsd