Ecosyste.ms: Awesome
An open API service indexing awesome lists of open source software.
Projects in Awesome Lists by ur-whitelab
A curated list of projects in awesome lists by ur-whitelab .
https://github.com/ur-whitelab/exmol
Explainer for black box models that predict molecule properties
Last synced: 28 Dec 2024
https://github.com/ur-whitelab/wazy
Bayesian Optimization with Pretrained Protein Sequence Models
Last synced: 29 Dec 2024
https://github.com/ur-whitelab/nmrgnn
Graph neural network for predicting NMR chemical shifts
Last synced: 23 Nov 2024
https://github.com/ur-whitelab/hoomd-tf
A plugin that allows the use of Tensorflow in Hoomd-Blue for GPU-accelerated ML+MD
machine-learning molecular-dynamics tensorflow
Last synced: 23 Nov 2024
https://github.com/ur-whitelab/peptide-dashboard
Web cards/apps describing peptides
Last synced: 23 Nov 2024
https://github.com/ur-whitelab/maxent
MaxEnt code for fitting simulation outcomes/statistical models to observations
Last synced: 12 Nov 2024
https://github.com/ur-whitelab/alcfd
Active learning symbolic regression CFD + AI = Wow
Last synced: 23 Nov 2024
https://github.com/ur-whitelab/nlcc-data
Benchmark dataset and evaluation for large language models that generate code
Last synced: 23 Nov 2024
https://github.com/ur-whitelab/peptidesim
Automated peptide simulation tool with gromacs, gromacswrapper, plumed
gromacs molecular-dynamics peptides
Last synced: 23 Nov 2024
https://github.com/ur-whitelab/simview
A VR/AR client for visualizing molecular dynamics with Unity, Hoomd
Last synced: 23 Nov 2024
https://github.com/ur-whitelab/whitelab-slides
Our reveal.js slide template
Last synced: 23 Nov 2024
https://github.com/ur-whitelab/tutorials
Docker based tutorials for minimal biasing simulation methods
Last synced: 23 Nov 2024
https://github.com/ur-whitelab/library-analysis
Collaboration project with Rudi Fasan's group to implement a peptide library analysis tool in python and do QSAR modeling.
Last synced: 23 Nov 2024
https://github.com/ur-whitelab/docker-images
A suite of Docker images used for computational chemistry
Last synced: 23 Nov 2024
https://github.com/ur-whitelab/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.
Last synced: 23 Nov 2024
https://github.com/ur-whitelab/pu-peptides
Positive unlabeled screening with peptides
Last synced: 23 Nov 2024