Highlights
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RAT-retrieval-augmented-thinking Public
Forked from Doriandarko/RAT-retrieval-augmented-thinkingRAT is a powerful tool that improves AI responses by leveraging DeepSeek's reasoning capabilities to guide other models through a structured thinking process.
Python MIT License UpdatedJan 24, 2025 -
Jprogdyn Public
Forked from ekwan/JprogdynQuasiclassical and classical dynamics with Gaussian
Java Apache License 2.0 UpdatedOct 3, 2024 -
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TSCoDe Public
Forked from ntampellini/TSCoDeTSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding poses precisely in an automated way. It is thought as a too…
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chatgpt-retrieval-plugin Public
Forked from openai/chatgpt-retrieval-pluginThe ChatGPT Retrieval Plugin lets you easily search and find personal or work documents by asking questions in everyday language.
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gpt-pilot Public
Forked from Pythagora-io/gpt-pilotPoC for a scalable dev tool that writes entire apps from scratch while the developer oversees the implementation
Python MIT License UpdatedAug 29, 2023 -
gpg-topgrade Public
Forked from topgrade-rs/topgradeUpgrade all the things
Rust GNU General Public License v3.0 UpdatedJul 25, 2023 -
alin23-mac-utils Public
Forked from alin23/mac-utilsSmall utilities for macOS
Swift UpdatedMar 20, 2023 -
vaskas-space Public
Forked from pascalfriederich/vaskas-spaceIridium complexes and their properties
Python UpdatedMar 11, 2023 -
utilities-1 Public
Forked from corinwagen/utilitiesutilities for computational chemistry
Python Apache License 2.0 UpdatedMar 11, 2023 -
utilities Public
Forked from ekwan/utilitiesscripts for computational chemistry
Java UpdatedMar 11, 2023 -
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geomConvert Public
Forked from robashaw/geomConvertA python utility to convert between XYZ and Z-matrix geometries.
Python MIT License UpdatedMar 10, 2023 -
esigen Public archive
Forked from insilichem/esigen📝✨ Generate supporting information documents for your computational chemistry manuscripts
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applied-ai-for-materials Public
Forked from WardLT/applied-ai-for-materialsCourse materials for "Applied AI for Materials Science and Engineering"
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iacta Public
Forked from aspuru-guzik-group/iactaCode for the paper "Automatic Discovery of Chemical Reactions Using Imposed Activation"
Python MIT License UpdatedSep 14, 2022 -
HGNN Public
Forked from iMoonLab/HGNNHypergraph Neural Networks (AAAI 2019)
Python MIT License UpdatedAug 31, 2022 -
dmds_language_models_for_reactions Public
Forked from schwallergroup/dmds_language_models_for_reactionsJupyter Notebook MIT License UpdatedApr 19, 2022 -
cmu-bayesopt-lecture Public
Forked from rileyhickman/cmu-bayesopt-lecturematerial for guest lecture for Digital Molecular Design Studio (CHM 09-860)
Jupyter Notebook UpdatedApr 12, 2022 -
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funsies Public
Forked from aspuru-guzik-group/funsiesfunsies is a lightweight workflow engine 🔧
Python MIT License UpdatedOct 2, 2021 -
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stoned-selfies Public
Forked from aspuru-guzik-group/stoned-selfiesThis repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discovery (STONED) Algorithm for Molecules using SELFIES
Jupyter Notebook UpdatedJan 15, 2021 -
data_science_course Public
Forked from SimonEnsemble/data_science_courseCHE 599 at Oregon State University
Jupyter Notebook UpdatedDec 4, 2020 -
xtb-gaussian Public
Forked from aspuru-guzik-group/xtb-gaussianA wrapper to run xtb inside Gaussian.
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A repo for the xyz files from the paper "Mapping C-H•••M interactions in confined spaces: (α-ICyDᴹᵉ)Au, Ag, Cu complexes reveal “contra-electrostatic H-bonds” masquerading as anagostic interactions".
2 UpdatedApr 27, 2020