Repository Index

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

• drug-discovery
• quantum-chemistry
• deep-learning
• biology

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

Python library for loading and using triangular meshes.

• mesh
• triangular-meshes
• geometry
• python

Deep probabilistic analysis of single-cell and spatial omics data

• scrna-seq
• variational-bayes
• variational-autoencoder
• cite-seq

Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking

• diffusion-models
• docking
• binding
• computational-biology

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

• python
• neuroscience
• science
• differential-equations

Validated, scalable, community developed variant calling, RNA-seq and small RNA analysis

FiPy is a Finite Volume PDE solver written in Python

• scientific-computing
• scientific-computing-with-python
• phase-field
• materials-science

Junction Tree Variational Autoencoder for Molecular Graph Generation (ICML 2018)

A Euclidean diffusion model for structure-based drug design.

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

skimpy is a light weight tool that provides summary statistics about variables in data frames within the console.

• eda
• pandas
• data-science
• exploratory-data-analysis

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

Solve automatic numerical differentiation problems in one or more variables.

Bi-Directional Equivariant Long-Range DNA Sequence Modeling

ChemML is a machine learning and informatics program suite for the chemical and materials sciences.

• quantum-mechanics
• materials-informatics
• data-science
• machine-learning

Python Frontend to Algorithms of the Algorithm Engineering Group Heidelberg

• combinatorial-optimization
• community-detection
• dynamic-graphs
• edge-orientation

Accurate segmentation of bacterial microscope images using deep learning synthetically generated image data.

• microscopy
• image-processing
• segmentation
• biology