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chemcrow-public
Chemcrowexmol
Explainer for black box models that predict molecule propertiesLLMs-in-science
md-agent
Molecular dynamics simulations with an LLM agentBO-LIFT
BayesOpt + LIFTchemcrow-runs
wazy
Bayesian Optimization with Pretrained Protein Sequence Modelsnmrgnn
Graph neural network for predicting NMR chemical shiftshoomd-tf
A plugin that allows the use of Tensorflow in Hoomd-Blue for GPU-accelerated ML+MDpeptide-dashboard
Web cards/apps describing peptidesmaxent
MaxEnt code for fitting simulation outcomes/statistical models to observationsmol.dev
nmrdata
nlcc-data
Benchmark dataset and evaluation for large language models that generate codealcfd
Active learning symbolic regression CFD + AI = Wowpeptidesim
Automated peptide simulation tool with gromacs, gromacswrapper, plumedpeptide-ai
simview
A VR/AR client for visualizing molecular dynamics with Unity, Hoomdfedchem
mapping-graph
joint-chem-space
whitelab-slides
Our reveal.js slide templateparser-bench
py0
library-analysis
Collaboration project with Rudi Fasan's group to implement a peptide library analysis tool in python and do QSAR modeling.docker-images
A suite of Docker images used for computational chemistrytutorials
Docker based tutorials for minimal biasing simulation methodspeptide-qspr
pu-peptides
Positive unlabeled screening with peptidesarc-graphics
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