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activetransfer

conformationalsampling

conformer-rl

A deep reinforcement learning library for conformer generation.

deep-symbolic-optimization

A deep learning framework for symbolic optimization.

gplearn

Genetic Programming in Python, with a scikit-learn inspired API

iqmol

IQmol is an open source molecular editor and visualization package

local_conditions_dft

Code for evaluating 6 local conditions in DFT for GGA functionals.

m4am.github.io

mlworkshop

Files for the workshop.

moleculargsm

code for single-ended and double-ended molecular GSM

oled-ga_v2

orca-basis-sets

This contains the formatting issue, as well as an example.

py-conformational-sampling

pygsm

Thermal and photochemical reaction path optimization and discovery

pysr

High-Performance Symbolic Regression in Python and Julia

python_basics

reactivity-ml-data

datasets to accompany the paper "What does the machine learn? Knowledge representations of chemical reactivity"

scripts

This repository is for scripts developed by the group so that we do not waste time reinventing the wheel.

slatergpu

symbolicgpt

Symbolic regression is the task of identifying a mathematical expression that best fits a provided dataset of input and output values. In this work, we present SymbolicGPT, a novel transformer-based language model for symbolic regression.

templates-for-m-l-binding-code

M-L Binding Code

zimmermangroup.github.io

zstruct

code for ZStruct-2