pschwllr's Stars
karpathy/minbpe
Minimal, clean code for the Byte Pair Encoding (BPE) algorithm commonly used in LLM tokenization.
jzhang38/TinyLlama
The TinyLlama project is an open endeavor to pretrain a 1.1B Llama model on 3 trillion tokens.
Zjh-819/LLMDataHub
A quick guide (especially) for trending instruction finetuning datasets
ur-whitelab/chemcrow-public
Chemcrow
rahulnyk/graph_maker
epfl-dlab/aiflows
🤖🌊 aiFlows: The building blocks of your collaborative AI
weisscharlesj/SciCompforChemists
Scientific Computing for Chemists text for teaching basic computing skills to chemistry students using Python, Jupyter notebooks, and the SciPy stack. This text makes use of a variety of packages including NumPy, SciPy, matplotlib, pandas, seaborn, NMRglue, SymPy, scikit-image, and scikit-learn.
pckroon/pysmiles
A lightweight python-only library for reading and writing SMILES strings
aksub99/molecular-vae
Pytorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"
SergeiVKalinin/MSE_Spring2024
The materials for the Spring Mathematics in Materials course at the UTK MSE
molML/s4-for-de-novo-drug-design
lamalab-org/chem-bench
How good are LLMs at chemistry?
sdascoli/odeformer
syngenta/linchemin
Linked Chemical Information. LinChemIn is a Python toolkit that leverages the native connectivity of Chemical Reaction Data and provides actionable insights. The toolkit provides a program interface to several Computer-Aided Synthesis Prediction tools, allowing users to devise and calculate metrics on predicted Chemical Synthetic Routes.
snu-lcbc/atom-in-SMILES
Atom-in-SMILES tokenizer for SMILES strings.
daenuprobst/molsetrep
Molecular Set Representation Learning
schwallergroup/mhnn
Molecular Hypergraph Neural Network
jschrier/SynthGPT
Code and Data for "Large Language Models for Inorganic Synthesis Prediction"
mlederbauer/awesome-learning-digital-chemistry
a curated list of resources for everyone interested in learning about digital chemistry
schwallergroup/chaos
schwallergroup/saturn
Sample-efficient Generative Molecular Design using Memory Manipulation
geemi725/XpertAI
Extract structure-functions from data using XAI and LLMs
mrodobbe/Rxn-INSIGHT
Analyzing chemical databases and predicting reaction conditions with cheminformatics
mlederbauer/glossagen
create a glossary out of your manuscript in materials and chemistry – instantly
GuoJeff/generative-drug-design-with-experimental-validation
Compilation of literature examples of generative drug design that demonstrates experimental validation
schwallergroup/rambo-I
jensengroup/UQ_validation_methods
MarcosLaffitte/EEquAAM
Evaluation of Equivalence of Atom-to-Atom Maps
schwallergroup/practical-programming-in-chemistry
duerrsimon/molecule2d