HuggingTaro/chromophore-spectral-predictor

This bundle contains standardized CSV files and a Jupyter sample notebook for RMMol frozen-embedding examples across Biophysics, Physiological, Physical Chemistry, and Quantum Mechanics.

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.

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.

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.

State-of-the-Art Geometric GNN for Predicting Molecular Properties

A Data-Driven Router architecture for ADMET prediction.