Open Source Software

Anoushka Bhutani, Alexius Wadell.

MIST is a family of molecular foundation models for molecular property prediction.

Alexius Wadell, Anoushka Bhutani.

Smirk is a chemistry-specific tokenizer that provides complete coverage of the OpenSMILES specification.

Abhinav Misalkar, Alec Bills, Shashank Sripad, Venkat Viswanathan.

A bottom up cost model used for modeling manufacturing and materials cost in the julia programming language. This model takes cell design, material prices, demand, labor prices, and capital investment as inputs and caluclates materials, manufacturing, and overhead costs (as well as total cost)

Rachel Kurchin, Anant Thazhemadam, Chris Rackauckas.

AtomicGraphNets.jl implements graph-based models for machine learning on atomic systems, such as Crystal Graph Convolutional Neural Nets, in Julia. It makes use of the Flux ecosystem for model building and the JuliaGraphs ecosystem for graph representation and visualization, as well as adapting some features from GeometricFlux.

Rachel Kurchin, Anant Thazhemadam, Sean Sun.

Flexible, modular, invertible featurization for Chemellia models including AtomicGraphnets.jl and WeaveModel.jl.