Repository Index

Official repository for the Boltz biomolecular interaction models

• binding-prediction
• drug-discovery
• protein-structure

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

• computational-chemistry
• computational-biology
• deep-learning
• deep-neural-networks

The open source air traffic simulator

• python
• traffic
• aircraft
• simulation

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

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.

AI-based pathology predicts origins for cancers of unknown primary - Nature

• histology
• pathology
• wsi-images
• histopathology

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

OpenBioLink is a resource and evaluation framework for evaluating link prediction models on heterogeneous biomedical graph data.

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

Interpretable bilinear attention network with domain adaptation improves drug-target prediction.

Easy link prediction tool

• python
• network-analysis
• link-prediction
• research

code to run sei and obtain sei and sequence class predictions

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.

• astrophotography
• astronomy
• ephem
• flask

DeepAEG: A model for predicting cancer drug response based on data enhancement and edge-collaborative update strategies

GNN-based gene-selection deep learning model for drug response prediction