Repository Index

Efficiently computes derivatives of NumPy code.

• autograd
• automatic-differentiation
• numpy
• python

A PyTorch Library for Accelerating 3D Deep Learning Research

• pytorch
• 3d-deep-learning
• neural-networks
• differentiable-rendering

Eclipse SUMO is an open source, highly portable, microscopic and continuous traffic simulation package designed to handle large networks. It allows for intermodal simulation including pedestrians and comes with a large set of tools for scenario creation.

• traffic
• simulation
• transport

PennyLane is an open-source quantum software platform for quantum computing, quantum machine learning, and quantum chemistry. Create meaningful quantum algorithms, from inspiration to implementation.

• quantum
• machine-learning
• deep-learning
• neural-network

Message Passing Neural Networks for Molecule Property Prediction

• machine-learning
• chemistry
• neural-networks
• drug-discovery

Source code of PyGAD, a Python 3 library for building the genetic algorithm and training machine learning algorithms (Keras & PyTorch).

• python
• genetic-algorithm
• optimization
• numpy

Brian is a free, open source simulator for spiking neural networks.

• python
• neuroscience
• science
• differential-equations

Python package for graph neural networks in chemistry and biology

• deep-learning
• graph-neural-networks
• dgl
• cheminformatics

A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022)

• deep-learning
• pytorch
• deep-chemistry
• graph-neural-network

OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research

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

Chainer Chemistry: A Library for Deep Learning in Biology and Chemistry

• deep-learning
• chemistry
• neural-network
• biology

Interactive network visualization in Python and Dash, powered by Cytoscape.js

• plotly-dash
• plotly
• dash
• cytoscape

A Euclidean diffusion model for structure-based drug design.

• ddpm
• drug-design
• equivariance
• generative-model

Code for the Nature Scientific Reports paper "Pathologist-level classification of histologic patterns on resected lung adenocarcinoma slides with deep neural networks." A sliding window framework for classification of high resolution whole-slide images, often microscopy or histopathology images.

• histopathology-images
• microscopy
• sliding-windows
• medical-image-analysis

Sequential regulatory activity predictions with deep convolutional neural networks.

Neural networks toolbox focused on medical image analysis

• python
• keras
• convolutional-neural-networks
• brain

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

RNA-seq prediction with deep convolutional neural networks.

Associated Repository for "Translation between Molecules and Natural Language"

MOGONET (Multi-Omics Graph cOnvolutional NETworks) is a novel multi-omics data integrative analysis framework for classification tasks in biomedical applications.

The implementation code for "DAGAN: Deep De-Aliasing Generative Adversarial Networks for Fast Compressed Sensing MRI Reconstruction"

• generative-adversarial-network
• mri-reconstruction
• computer-vision
• deep-learning

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