Queimo/rem3di-pcqm-epoch2-cosmo

# DrugGPT A generative drug design model based on GPT2. ## 🚩 Introduction DrugGPT is a generative pharmaceutical strategy based on GPT structure, which aims to bring innovation to drug design by using natural language processing technique.

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.

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

This repository contains the PyTorch model weights for MarS-FM (Markov Space Flow Matching) trained on the MD-CATH dataset. This model was introduced in the ICLR 2026 paper: MarS-FM: Generative Modeling of Molecular Dynamics via Markov State Models.

In recent years, pre-trained language models (PLMs) achieve the best performance on a wide range of natural language processing (NLP) tasks. While the first models were trained on general domain data, specialized ones have emerged to more effectively treat specific domains.