ZimmermanGroup

ActiveTransfer

conformer-rl

A deep reinforcement learning library for conformer generation.

molecularGSM

code for single-ended and double-ended molecular GSM

py-conformational-sampling

pyGSM

Thermal and photochemical reaction path optimization and discovery

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

Templates-for-M-L-binding-code

M-L Binding Code

ZStruct

code for ZStruct-2

ZimmermanGroup/pyGSM

Thermal and photochemical reaction path optimization and discovery

ZimmermanGroup/molecularGSM

code for single-ended and double-ended molecular GSM

ZimmermanGroup/conformer-rl

A deep reinforcement learning library for conformer generation.

ZimmermanGroup/ActiveTransfer

ZimmermanGroup/ZStruct

code for ZStruct-2

ZimmermanGroup/py-conformational-sampling

ZimmermanGroup/SlaterGPU

ZimmermanGroup/Scripts

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

ZimmermanGroup/ORCA-Basis-Sets

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

ZimmermanGroup/reactivity-ml-data

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

ZimmermanGroup/Templates-for-M-L-binding-code

M-L Binding Code

ZimmermanGroup/ConformationalSampling

ZimmermanGroup/LabelRanking

Code accompanying "Recommending reaction conditions with label ranking"

ZimmermanGroup/MLWorkshop

Files for the workshop.

ZimmermanGroup/OLED-GA_v2

ZimmermanGroup/Adaptive_sampling_for_discovery

ZimmermanGroup/bandit-doyle

Source for Doyle lab bandit optimization algorithm

ZimmermanGroup/deep-symbolic-optimization

A deep learning framework for symbolic optimization.

ZimmermanGroup/gplearn

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

ZimmermanGroup/IQmol

IQmol is an open source molecular editor and visualization package

ZimmermanGroup/Local_Conditions_DFT

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

ZimmermanGroup/M4AM.github.io

ZimmermanGroup/PySR

High-Performance Symbolic Regression in Python and Julia

ZimmermanGroup/python_basics

ZimmermanGroup/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.

ZimmermanGroup/ZimmermanGroup.github.io