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awesome-molecular-generation

Awesome papers related to generative molecular modeling and design.

brats

chemistry-ai-research-team

Developement code for orchestrating LLMs to do research for you. Designed for computational amorphous chemistry, using machine learning pair potentials

digitrecognizer

For kaggle competition on MNIST classification

dynamic-protein-viewer

Provides interface for displaying changes to 3d protein structures.

flair-onboarding

general

Contains different packages for random specific use cases

llms-for-lammps

Uses llms to design experiments to submit to lammps. Runs repeatedly to get toward some structure.

mace-tutorials

oai-plugin-test

python-ace-interface

A simple set of scripts for interfacing with the Julia code required to compute ACE (Atomic Cluster Expansion) descriptors (See ACEsuit for original Julia code: https://github.com/ACEsuit/ACEpotentials.jl))

side-aideas

simple-quantum-models

tfmodels

the-tensor-collective

torchdyn

A PyTorch library entirely dedicated to neural differential equations, implicit models and related numerical methods

ttc-ai-research-team

Code for writing blog posts for thetensorcollective.com