Multi-stage Riemannian flow matching for physically valid molecular docking, with GNINA scoring, PoseBusters filtering, CLI inference, and benchmarks.
- alphafold3
- docking
- drug-design
- drug-discovery
Repository Index
47,133 repositories indexed
385–408 of 461 · Most stars
The formal proof of the Odd Order Theorem
- coq
- ssreflect
- mathcomp
- feit-thompson-theorem
A common lisp library that provides a numeric type with optional unit and/or uncertainty for computations with automatic error propagation.
Partial Commutative Monoids
- partial-commutative-monoid
- separation-logic
- coq
- coq-library
📐✏️ Slides from my talk on Mathematics of Animation @ .concat() 2018
A weather server supporting Campbell Scientific and Davis Instruments stations with lots of data-sharing options
WebGL molecule viewer made with Babylon.js
Genetic Algorithm and Particle Swarm Optimization
- genetic-algorithm
- particle-swarm-optimization
- golang
- go
CancerFoundation: A single-cell RNA sequencing foundation model to decipher drug resistance in cancer
- cancer
- foundation-model
- single-cell
Deciphering cell-cell communication from spatially resolved transcriptomic data at single-cell resolution with subgraph-based attentional graph neural network
A versatile single-cell cross-modality translation method via dual-aligned variational autoencoders
DE-9IM spatial predicate library implemented in Javascript.
- de-9im
- spatial
- predicates
- javascript
A implementation of Shor's algorithm written in Python calling Q# for the quantum part
- qsharp
- python3
A metaheuristic optimization framework
- optimization
- optimization-algorithms
- optimization-methods
- genetic-algorithm
A Swift Playground visualizing gravity based on Einstein's Theory of General Relativity
A pure Crystal Vector Math library
- crystal
- vector
- quaternion
Fast, deterministic cell-type deconvolution for million-bin spatial transcriptomics
- bioinformatics
- cell-type-deconvolution
- computational-biology
- deconvolution
Java Scientific Computing Library - Signal Processing, FFT, Filters, PSD, DCT, SciPy-like APIs for JVM & Android used in Machine Learning and Data Science.
- android
- java
- python
- scipy
Decimal handling as value object instead of plain strings or floats.
An integration of PlayCanvas with the 2D physics engine p2.js
PyTorch implementation of "TGSA: Protein-Protein Association-Based Twin Graph Neural Networks for Drug Response Prediction with Similarity Augmentation"
Nova DSO Tracker is an open-source Flask application for astrophotographers, providing real-time tracking of deep-sky objects' altitude, observability prediction, and integration with Stellarium and SIMBAD databases.
ODE system solver made simple. For IVPs (initial value problems).
- runge-kutta-fehlberg
- runge-kutta
- simulation
- ode-solver
An ordinary differential equation solving library in golang.
- ode
- solving-library
- multivariate
- differential-equations