Official repository for the Boltz biomolecular interaction models
- binding-prediction
- drug-discovery
- protein-structure
Repository Index
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Making Protein folding accessible to all!
- bioinformatics
- multiple-sequence-alignment
- protein-structure
- structure-prediction
Message Passing Neural Networks for Molecule Property Prediction
- machine-learning
- chemistry
- neural-networks
- drug-discovery
The Operator Splitting QP Solver
- optimization
- quadratic-programming
- convex-optimization
- machine-learning
Chai-1, SOTA model for biomolecular structure prediction
The Control Toolbox - An Open-Source C++ Library for Robotics, Optimal and Model Predictive Control
- optimal-control
- model-predictive-control
- ilqr
- ilqg
A Deep Learning Toolkit for DTI, Drug Property, PPI, DDI, Protein Function Prediction (Bioinformatics)
- drug-repurposing
- deep-learning
- drug-target-interactions
- toolkit
OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research
Nonconvex embedded optimization: code generation for fast real-time optimization + ROS support
- embedded-optimization
- nonconvex
- model-predictive-control
- rust-library
ACADO Toolkit is a software environment and algorithm collection for automatic control and dynamic optimization. It provides a general framework for using a great variety of algorithms for direct optimal control, including model predictive control, state and parameter estimation and robust optimization.
The open source air traffic simulator
- python
- traffic
- aircraft
- simulation
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
Sequential regulatory activity predictions with deep convolutional neural networks.
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
Genomic Pretrained Network - GPN, GPN-MSA, PhyloGPN, GPN-Star
- dna
- language-model
- variant-effect-prediction
- genomics
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
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
City Energy Analyst (CEA) is an open-source urban building energy modeling (UBEM) platform and computation tool for the design of low-carbon and highly efficient cities.
- python
- urban-design
- urban-analytics
- ubem
RNA-seq prediction with deep convolutional neural networks.
MolTrans: Molecular Interaction Transformer for Drug Target Interaction Prediction (Bioinformatics)
Cancer Imaging Phenomics Toolkit (CaPTk) is a software platform to perform image analysis and predictive modeling tasks. Documentation: https://cbica.github.io/CaPTk
- cancer-imaging-research
- radiomics
- radiomics-features
- machine-learning
A Network Integration Approach for Drug-Target Interaction Prediction