pschwllr's Stars
TheAlgorithms/Python
All Algorithms implemented in Python
srush/GPU-Puzzles
Solve puzzles. Learn CUDA.
khuyentran1401/Data-science
Collection of useful data science topics along with articles, videos, and code
nlp-with-transformers/notebooks
Jupyter notebooks for the Natural Language Processing with Transformers book
karpathy/makemore
An autoregressive character-level language model for making more things
huggingface/evaluate
🤗 Evaluate: A library for easily evaluating machine learning models and datasets.
BradyAJohnston/MolecularNodes
Toolbox for molecular animations in Blender, powered by Geometry Nodes.
killiansheriff/LovelyPlots
Matplotlib style sheets to nicely format figures for scientific papers, thesis and presentations while keeping them fully editable in Adobe Illustrator.
PatWalters/practical_cheminformatics_tutorials
Practical Cheminformatics Tutorials
bjodah/chempy
⚗ A package useful for chemistry written in Python
ml-jku/hopular
Hopular: Modern Hopfield Networks for Tabular Data
google/sympy2jax
Turn SymPy expressions into trainable JAX expressions.
leojklarner/gauche
A Library for Gaussian Processes in Chemistry
PhosphorylatedRabbits/paperscraper
Tools to scrape publication metadata from pubmed, arxiv, medrxiv and chemrxiv.
AstraZeneca/awesome-shapley-value
Reading list for "The Shapley Value in Machine Learning" (JCAI 2022)
isayevlab/Auto3D_pkg
Auto3D generates low-energy conformers from SMILES/SDF
vthost/DAGNN
A graph neural network tailored to directed acyclic graphs that outperforms conventional GNNs by leveraging the partial order as strong inductive bias besides other suitable architectural features.
whitead/molcloud
Make a bunch of molecules
Laboratoire-de-Chemoinformatique/Synt-On
Open-source tool for synthons-based library design.
MolecularAI/reaction_utils
Utilities for working with datasets of chemical reactions, reaction templates and template extraction.
lewtun/dslectures
Course materials for introductory data science
markmartorilopez/OChemR
From a chemical reaction image, detect and classify molecules, text and arrows by using the Vision Transformer DETR. Comparisons with well-established CNNs (RetinaNet and FasterRCNN also provided). The detections are then translated into text "OCR" or into SMILES. The direction of the reaction is learned and preserved into the output files.
MGEdata/SuperalloyDigger
The functions of superalloyDigger toolkit include batch downloading documents in XML and TXT format from the Elsevier database, locating target sentences from the full text and automatically extracting triple information in the form of <material name, property specifier, value>.
wwang2/CoarseGrainingVAE
Geometric super-resolution for molecular geometries
coleygroup/rxn-ebm
Energy-based modeling of chemical reactions
lewtun/dl4phys
Deep learning for particle physicists
ulissigroup/wherewulff
WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions
rxn4chemistry/rxn-chemutils
Chemistry-related Python utilities used in the RXN universe
colab-db/colab-db.github.io
Repository of Jupyter Notebooks on Colab, Binder and Huggingface for Bio, Chemistry and Physics
ZimmermanGroup/ActiveTransfer