DMDS
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CHEM-4PB3
CHEM-4PB3 PublicForked from RodrigoAVargasHdz/CHEM-4PB3
Course nots for CHEM-4PB3 McMaster
Jupyter Notebook 1
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mml-2025-env
mml-2025-env PublicAutomated environment setup for CMU's Molecular Machine Learning (06-731) course.
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cmu-bayesopt-lecture
cmu-bayesopt-lecture PublicForked from rileyhickman/cmu-bayesopt-lecture
material for guest lecture for Digital Molecular Design Studio (CHM 09-860)
Jupyter Notebook 1
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olympus
olympus PublicForked from aspuru-guzik-group/olympus
Olympus: a benchmarking framework for noisy optimization and experiment planning
Jupyter Notebook 1
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GOOD
GOOD PublicForked from divelab/GOOD
GOOD: A Graph Out-of-Distribution Benchmark [NeurIPS 2022 Datasets and Benchmarks]
Python
Repositories
- mml_studio_11 Public
digitalmoleculardesign/mml_studio_11’s past year of commit activity - mml_studio_12 Public
MML Studio 12: Chemical Reaction Prediction with Transformers (06-731 Molecular Machine Learning)
digitalmoleculardesign/mml_studio_12’s past year of commit activity - mml-2025-env Public
Automated environment setup for CMU's Molecular Machine Learning (06-731) course.
digitalmoleculardesign/mml-2025-env’s past year of commit activity - epfl_ch-457_ai4chem_course Public Forked from schwallergroup/ai4chem_course
EPFL CH-457 "AI for chemistry"
digitalmoleculardesign/epfl_ch-457_ai4chem_course’s past year of commit activity - chemiscope Public Forked from lab-cosmo/chemiscope
An interactive structure/property explorer for materials and molecules
digitalmoleculardesign/chemiscope’s past year of commit activity - scikit-mol Public Forked from EBjerrum/scikit-mol
scikit-learn classes for molecular vectorization using RDKit
digitalmoleculardesign/scikit-mol’s past year of commit activity - olympus Public Forked from aspuru-guzik-group/olympus
Olympus: a benchmarking framework for noisy optimization and experiment planning
digitalmoleculardesign/olympus’s past year of commit activity - anthropic-cookbook Public Forked from anthropics/claude-cookbooks
A collection of notebooks/recipes showcasing some fun and effective ways of using Claude.
digitalmoleculardesign/anthropic-cookbook’s past year of commit activity
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