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advanced_machine_learning

Code to go along the lecture course "Advanced Machine Learning for Physics, Science, and Artificial Scientific Discovery"

applied-deep-learning

Applied Deep Learning Course

bill_goddard_chem_120

Notes from Bill Goddard's Chem 120 class.

causal-learn

Causal Discovery for Python. Translation and extension of the Tetrad Java code.

chem-4pb3

Course nots for CHEM-4PB3 McMaster

chem370

chem531

chemiscope

An interactive structure/property explorer for materials and molecules

colab-db.github.io

Repository of Jupyter Notebooks on Colab, Binder and Huggingface for Bio, Chemistry and Physics

compchem_start

How to get started with computational chemistry research. Directed to new people in our lab, may be useful in general.

conformer_analysis

deep_learning_curriculum

Language model alignment-focused deep learning curriculum

deepchem

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

deoxyfluorination_modeling

Analysis code to model HTE deoxyfluorination dataset.

dig

A library for graph deep learning research

echem

eChem: Jupyter book on theoretical chemistry

fp_rf_xai

gaussianprocesses_19

Material para el taller de procesos gaussianos por Benjamin Sanchez-Lengeling

geometric-gnn-dojo

Geometric GNN Dojo provides unified implementations and experiments to explore the design space of Geometric Graph Neural Networks.

good

GOOD: A Graph Out-of-Distribution Benchmark [NeurIPS 2022 Datasets and Benchmarks]

gp

A tutorial about Gaussian process regression

gp_regression

A Primer on Gaussian Processes for Regression Analysis (PyData NYC 2019)

gpax

Structured Gaussian Processes and Deep Kernel Learning

graphneuralnets_19

Graph Networks por Benjamin Sanchez-Lengeling

huggingmolecules

interpretability-literature

intro_mldl_19

Introducción a Machine Learning y Deep Learning con el Boson de Higgs, por Benjamin Sanchez-Lengeling

machine-learning-for-physicists

Code for "Machine Learning for Physicists 2020" lecture series

ml-in-chemistry-101

The course materials for "Machine Learning in Chemistry 101"

ml2022-23

Materials for the 2022/23 edition of Machine Learning classes