AI-follower99/chemical-reaction-predictor

Molecule validation and standardization based on [RDKit](http://www.rdkit.org/).

This repository provides four SCIAI-DFT models for density optimization and geometry optimization with machine-learned orbital-free density functional theory (ML-OFDFT).

A PyTorch MLP that predicts odor descriptors from a molecule's SMILES string using Morgan (ECFP4) fingerprints. Given any molecule, the model outputs a smell profile across 50 odor categories.

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

BondShift: Organic Mechanism Reasoning

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.