Official repository for the Boltz biomolecular interaction models
- binding-prediction
- drug-discovery
- protein-structure
Repository Index
47,133 repositories indexed
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Message Passing Neural Networks for Molecule Property Prediction
- machine-learning
- chemistry
- neural-networks
- drug-discovery
Chai-1, SOTA model for biomolecular structure prediction
OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research
Firedrake is an automated system for the portable solution of partial differential equations using the finite element method (FEM)
Interactive network visualization in Python and Dash, powered by Cytoscape.js
- plotly-dash
- plotly
- dash
- cytoscape
FiPy is a Finite Volume PDE solver written in Python
- scientific-computing
- scientific-computing-with-python
- phase-field
- materials-science
a molecular descriptor calculator
Sequential regulatory activity predictions with deep convolutional neural networks.
Iterative Linear Quadratic Regulator with auto-differentiatiable dynamics models
- trajectory-optimization
- differential-dynamic-programming
- theano
- dynamics-models
GEARS is a geometric deep learning model that predicts outcomes of novel multi-gene perturbations
A fully featured, pythonic library for representing and using quaternions
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
pyMOR - Model Order Reduction with Python
- python
- model-reduction
- model-order-reduction
- control-systems
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
zoofs is a python library for performing feature selection using a variety of nature-inspired wrapper algorithms. The algorithms range from swarm-intelligence to physics-based to Evolutionary. It's easy to use , flexible and powerful tool to reduce your feature size.
- machine-learning
- python
- evolutionary-algorithms
- genetic-algorithm
The World's Most Comprehensive, Authoritative, and Structured Open Source Data Source Knowledge Base
- mcp
- data-sources
- ai
- awesome-list
An automatic code generator for nonlinear model predictive control (NMPC) and the continuation/GMRES method (C/GMRES) based numerical solvers for NMPC
- model-predictive-control
- nonlinear-model-predictive-control
- mpc
- nmpc
TransformerCPI: Improving compound–protein interaction prediction by sequence-based deep learning with self-attention mechanism and label reversal experiments(BIOINFORMATICS 2020) https://doi.org/10.1093/bioinformatics/btaa524
- self-attention
- compound-protein-interaction
- transformercpi
- structure-free-virtual-sreening
Batched NVIDIA MotionBricks: generate the motion of hundreds of characters in one model call.
- character-animation
- crowd-simulation
- motion-generation
- motionbricks
Easy link prediction tool
- python
- network-analysis
- link-prediction
- research
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.