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Starred repositories
Supplementary information and materials of the research article
A curated list of resources for using LLMs to develop more competitive grant applications.
ORB forcefield models from Orbital Materials
Provides some useful information and the LAMMPS input files to model a polymer-metal interface.
A collection of Nerual Network Models for chemistry
Collection of Tutorials on Machine Learning Interatomic Potentials
A simple pip-installable Python tool to generate your own HTML citation world map from your Google Scholar ID.
Tutorials for the UChicago AI + Science Summer School 2024 (July 17, 2024)
Molecular dynamics code to calculate viscosities (VISKY-MD).
Modeling the synthesis of SILica materials VIA multiscale computer simulation. (implementation in MARTINI forcefield)
Multi-user server for Jupyter notebooks
Python Data and Scripting course for computational chemists
PaCMAP: Large-scale Dimension Reduction Technique Preserving Both Global and Local Structure
A software package to identify and locate knots in polymers
Minimal and clean examples of machine learning algorithms implementations
A reactive notebook for Python — run reproducible experiments, execute as a script, deploy as an app, and version with git.
A simple and fast python library to handle the data generated from molecular dynamics simulations
SMARTS: 'regular expressions' for chemical structures
A document for the Living Journal of Computational Molecular Science (LiveCoMS) which describes basic training for molecular simulations (oriented towards molecular dynamics (MD)), providing some t…
Structural Analysis of Porphyrinoids & Corrinoids
Structural analysis tool for normal modes distortion
Implementation of Alpha Fold 3 from the paper: "Accurate structure prediction of biomolecular interactions with AlphaFold3" in PyTorch
An overview of literature that discusses the use of machine learning for atomistic simulations
Scripts for fine-tuning Meta Llama3 with composable FSDP & PEFT methods to cover single/multi-node GPUs. Supports default & custom datasets for applications such as summarization and Q&A. Supportin…
