Multimodal Transformer for Predicting Global Minimum Adsorption Energy

Compilation of literature examples of generative drug design that demonstrate experimental validation

Extract structure-functions from data using XAI and LLMs

Sample-efficient Generative Molecular Design using Memory Manipulation

create a glossary out of your manuscript in materials and chemistry – instantly

a curated list of resources for everyone interested in learning about digital chemistry

Code and Data for "Large Language Models for Inorganic Synthesis Prediction"

Atom-in-SMILES tokenizer for SMILES strings.

How good are LLMs at chemistry?

Analyzing chemical databases and predicting reaction conditions with cheminformatics

Scientific Computing for Chemists is a free text for teaching basic computing skills to chemists using Python, Jupyter notebooks, and the other Python packages. This text makes use of a variety of …

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 interfac…

Pytorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"

The official codebase of the paper "Chemical language modeling with structured state space sequence models"

A quick guide (especially) for trending instruction finetuning datasets

The materials for the Spring Mathematics in Materials course at the UTK MSE

Minimal, clean code for the Byte Pair Encoding (BPE) algorithm commonly used in LLM tokenization.

The TinyLlama project is an open endeavor to pretrain a 1.1B Llama model on 3 trillion tokens.

Molecular Hypergraph Neural Network

🤖🌊 aiFlows: The building blocks of your collaborative AI

Molecular Set Representation Learning

A lightweight python-only library for reading and writing SMILES strings