ZimmermanGroup

All

32 repositories

SlaterGPU
Public
C++
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Other
•3•7•8•3•Updated Mar 13, 2025Mar 13, 2025
Scripts
Public
This repository is for scripts developed by the group so that we do not waste time reinventing the wheel.
Python
•4•3•1•0•Updated Mar 12, 2025Mar 12, 2025
libcint
Public
general GTO integrals for quantum chemistry
C
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Apache License 2.0
•80•0•0•0•Updated Mar 6, 2025Mar 6, 2025
aimnetcentral
Public
Python
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MIT License
•2•0•0•0•Updated Mar 5, 2025Mar 5, 2025
nanoflann
Public
nanoflann: a C++11 header-only library for Nearest Neighbor (NN) search with KD-trees
C++
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Other
•498•0•0•0•Updated Feb 26, 2025Feb 26, 2025
SymbolicRegression.jl
Public
Distributed High-Performance Symbolic Regression in Julia
Julia
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Apache License 2.0
•97•0•0•1•Updated Feb 14, 2025Feb 14, 2025
first-contributions
Public
🚀✨ Help beginners to contribute to open source projects
MIT License
•84k•0•0•0•Updated Feb 5, 2025Feb 5, 2025
pixi-nvhpc-recipe
Public
Testing out pixi build recipe for using pixi to manage projects built with nvidia hpc sdk
Shell
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MIT License
•0•1•0•0•Updated Feb 1, 2025Feb 1, 2025
molecularGSM
Public
code for single-ended and double-ended molecular GSM
C++
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MIT License
•30•55•3•0•Updated Jan 22, 2025Jan 22, 2025
Local_Conditions_DFT
Public
Code for evaluating 6 local conditions in DFT for GGA functionals.
Jupyter Notebook
•0•0•0•0•Updated Jan 2, 2025Jan 2, 2025
py-conformational-sampling
Public
Python
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MIT License
•1•9•20•3•Updated Oct 31, 2024Oct 31, 2024
LabelRanking
Public
Code accompanying "Recommending reaction conditions with label ranking"
Jupyter Notebook
•1•0•0•0•Updated Sep 12, 2024Sep 12, 2024
ZStruct
Public
code for ZStruct-2
C++
•6•13•2•0•Updated Aug 31, 2024Aug 31, 2024
bandit-doyle
Public
Source for Doyle lab bandit optimization algorithm
Jupyter Notebook
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MIT License
•2•0•0•0•Updated Jul 26, 2024Jul 26, 2024
Adaptive_sampling_for_discovery
Public
Python
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MIT License
•1•0•0•0•Updated Jul 23, 2024Jul 23, 2024
pyGSM
Public
Thermal and photochemical reaction path optimization and discovery
Python
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MIT License
•27•61•26•5•Updated May 11, 2024May 11, 2024
PySR
Public
High-Performance Symbolic Regression in Python and Julia
Python
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Apache License 2.0
•236•0•0•0•Updated May 7, 2024May 7, 2024
conformer-rl
Public
A deep reinforcement learning library for conformer generation.
Python
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MIT License
•5•19•6•2•Updated Apr 15, 2024Apr 15, 2024
deep-symbolic-optimization
Public
A deep learning framework for symbolic optimization.
Python
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BSD 3-Clause "New" or "Revised" License
•130•0•0•0•Updated Apr 4, 2024Apr 4, 2024
Templates-for-M-L-binding-code
Public
M-L Binding Code
C++
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Other
•0•1•0•0•Updated Feb 29, 2024Feb 29, 2024
OLED-GA_v2
Public
C++
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Other
•0•0•0•0•Updated Feb 29, 2024Feb 29, 2024
ConformationalSampling
Public
C++
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Other
•1•0•3•0•Updated Feb 29, 2024Feb 29, 2024
gplearn
Public
Genetic Programming in Python, with a scikit-learn inspired API
Python
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BSD 3-Clause "New" or "Revised" License
•296•0•0•0•Updated Feb 2, 2024Feb 2, 2024
python_basics
Public
Python
•0•0•0•0•Updated May 16, 2023May 16, 2023
M4AM.github.io
Public
0•0•0•0•Updated Mar 1, 2023Mar 1, 2023
ActiveTransfer
Public
Jupyter Notebook
•2•14•0•0•Updated Jun 8, 2022Jun 8, 2022
MLWorkshop
Public
Files for the workshop.
0•0•0•0•Updated Mar 5, 2022Mar 5, 2022
symbolicgpt
Public
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.
Python
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MIT License
•14•0•0•0•Updated Nov 19, 2021Nov 19, 2021
ORCA-Basis-Sets
Public
This contains the formatting issue, as well as an example.
2•1•0•0•Updated Nov 26, 2020Nov 26, 2020
reactivity-ml-data
Public
datasets to accompany the paper "What does the machine learn? Knowledge representations of chemical reactivity"
Other
•1•1•0•0•Updated Jan 3, 2020Jan 3, 2020