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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.
Biological foundation modeling from molecular to genome scale
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
Scientific workflow engine designed for simplicity & scalability. Trivially transition between one off use cases to massive scale production environments
OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research
A Go package for engineering organisms.
Molecular Processing Made Easy.
Generative biopolymer design with rich conditioning.
A Euclidean diffusion model for structure-based drug design.
bert-loves-chemistry: a repository of HuggingFace models applied on chemical SMILES data for drug design, chemical modelling, etc.
Official repository for the ProteinGym benchmarks
Simulation for spacecraft attitude control system analysis and design
PyKEP is a scientific library providing basic tools for research in interplanetary trajectory design.
A library designed to ease geographic coordinate format conversions, and determine sun/moon information in C#
Deep Reinforcement Learning for de-novo Drug Design
The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)
The TiGL Geometry Library to process aircraft geometries in pre-design.
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.
A collection of tasks to probe the effectiveness of protein sequence representations in modeling aspects of protein design
Minerva Story is an image viewer that is designed specifically to make it easy for non-expert users to interact with complex tissue images.
Multi-stage Riemannian flow matching for physically valid molecular docking, with GNINA scoring, PoseBusters filtering, CLI inference, and benchmarks.
Qurry (was) a prototype for a functional quantum programming language. It incorporated many aspects of functional programming (Haskell, Clojure), but also took standard design philosophies from C++, Python, and other "traditional" languages. [category: quantum]
UV-first benchmark for protein-ligand docking with reproducible annotation, pocket similarity, and HPC workflows.
Generative models for transcriptomic-driven or protein-driven molecular design (PaccMann^RL).