bert-loves-chemistry: a repository of HuggingFace models applied on chemical SMILES data for drug design, chemical modelling, etc.
- huggingface
- bert
- chemical-modelling
- chemical-smiles-data
Repository Index
78,351 visible repositories in the index
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open source software for bidimensional and tridimensional remeshing
- mesh
- mesh-adaptation
- anisotropic-mesh-adaptation
- isotropic-mesh-adaptation
Graph-linked unified embedding for single-cell multi-omics data integration
- bioinformatics
- deep-learning
- single-cell
- single-cell-multiomics
A blazing fast matrix library for Elixir/Erlang with C implementation using CBLAS.
Official repository for the ProteinGym benchmarks
- benchmark
- computational-biology
- protein
- protein-design
A Practical and Efficient NCBI Taxonomy Toolkit, also supports creating NCBI-style taxdump files for custom taxonomies like GTDB/ICTV
- bioinformatics
- taxonomy
- cross-platform
- lineage
Advanced date, time and interval library for Java with sun/moon-astronomy and calendars like Chinese, Coptic, Ethiopian, French Republican, Hebrew, Hijri, Historic Christian, Indian National, Japanese, Julian, Korean, Minguo, Persian, Thai, Vietnamese
- java
- time4j
- calendar
- interval
Tools for computational pathology
- machine-learning
- digital-pathology
- computational-pathology
- biomedical-image-processing
Ruby/Numo::NArray - New NArray class library
- numo
- narray
- ruby
- ruby-numo
Simulation for spacecraft attitude control system analysis and design
A dependency-free cross-platform swiss army knife for PDB files.
- python
- protein
- pdb
- bioinformatics
C Implementation of 1D and 2D Wavelet Transforms (DWT,SWT and MODWT) along with 1D Wavelet packet Transform and 1D Continuous Wavelet Transform.
- wavelets
- dwt
- continuous-wavelet-transform
- wavelet-packet-trees
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
Exascale multiphase flow solver — 2025 Gordon Bell Prize Finalist | 200T grid points on 43K+ GPUs
- gpu
- exascale
- cfd
- fortran
Benchmarking analysis of data integration tools
A Rust port of NVIDIA's SMLib B-rep kernel (CAD subset): safe, deterministic, wasm-compatible
PyKEP is a scientific library providing basic tools for research in interplanetary trajectory design.
- interplanetary
- mission-analysis
- astrodynamics
- aerospace
A model generator for energy system modelling and optimisation (LP/MILP).
- energy
- energy-system
- modelling
- modelling-framework
GEARS is a geometric deep learning model that predicts outcomes of novel multi-gene perturbations
Iterative Linear Quadratic Regulator with auto-differentiatiable dynamics models
- trajectory-optimization
- differential-dynamic-programming
- theano
- dynamics-models
A simple script for fracturing polygons. Also adds nice helper functions for polygons like calculateArea, triangulate, getRandomPointsInPolygon, getBoundingRect)
- gdscript
- polygon2d-fracture
- godot-engine
- godot
Universal cheminformatics toolkit, utilities and database search tools
- indigo
- bingo
- cheminformatics
- chemistry
Reference mapping for single-cell genomics
- single-cell
- deep-learning
- rna-seq-analysis
- data-integration
V library to develop Artificial Intelligence and High-Performance Scientific Computations
- v
- hacktoberfest
- linear-algebra
- optimization