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alcfd

Active learning symbolic regression CFD + AI = Wow

arc-dashboard

arc-graphics

arc-protobufs

arc-reactor

arc-vision

bo-lift

BayesOpt + LIFT

cg-mapper

CG-Mapper is a webpage that takes in a SMILES string and shows a graphical representation that can be used to coarse grain molecules.

cg-polymer-builder

CG Polymer Builder

chem-dual-use

chem-env

chemcrow-public

Chemcrow

chemcrow-runs

docker-images

A suite of Docker images used for computational chemistry

exmol

Explainer for black box models that predict molecule properties

fedchem

hoomd-tf

A plugin that allows the use of Tensorflow in Hoomd-Blue for GPU-accelerated ML+MD

jax-unirep

Reimplementation of the UniRep protein featurization model.

library-analysis

Collaboration project with Rudi Fasan's group to implement a peptide library analysis tool in python and do QSAR modeling.

llms-in-science

mapping-graph

maxent

MaxEnt code for fitting simulation outcomes/statistical models to observations

mbuild

A hierarchical, component based molecule builder

md-agent

Molecular dynamics simulations with an LLM agent

mol.dev

nlcc-data

Benchmark dataset and evaluation for large language models that generate code

nmrdata

nmrgnn

Graph neural network for predicting NMR chemical shifts

parser-bench

peptide-ai