HuggingTaro/chromophore-spectral-predictor

A Data-Driven Router architecture for ADMET prediction.

MIST is a family of molecular foundation models for molecular property prediction. The models were pre-trained on SMILES strings from the Enamine REAL Space dataset using the Masked Language Modeling (MLM) objective, then fine-tuned for downstream prediction tasks.

Predict olfactory descriptors from SMILES strings. A GINE-based graph neural network trained on the Leffingwell PMP dataset, reproducing the Principal Odor Map (POM) approach.

MagNET is a family of neural networks for predicting NMR chemical shifts. This repository contains all models, datasets, and code to reproduce the data in the MagNET paper.

Directed message passing neural networks for property prediction of molecules and reactions with uncertainty and interpretation.

Another list focuses on Python stuff related to Chemistry.