# A General-Purpose Molecular Foundation Model Transfers Across Diverse Olfactory Tasks

arXiv: https://arxiv.org/abs/2608.25893 · HTML: https://mlsanity.com/paper/2608.25893/

## Key facts

- No citing papers in the map yet (data through 14 Oct 2026).
- Builds on 8 of its 30 references that are in the map.
- First posted on arXiv 26 Aug 2026.

## Builds on (most cited first, 8 of 8)

- [Semi-Supervised Classification with Graph Convolutional Networks](https://mlsanity.com/paper/1609.02907/) (2016)
- [Segment Anything](https://mlsanity.com/paper/2304.02643/) (2023)
- [On the Opportunities and Risks of Foundation Models](https://mlsanity.com/paper/2108.07258/) (2021)
- [Neural Message Passing for Quantum Chemistry](https://mlsanity.com/paper/1704.01212/) (2017)
- [Foundational Models Defining a New Era in Vision: A Survey and Outlook](https://mlsanity.com/paper/2307.13721/) (2023)
- [Machine Learning for Scent: Learning Generalizable Perceptual Representations of Small Molecules](https://mlsanity.com/paper/1910.10685/) (2019)
- [Foundation Models for Discovery and Exploration in Chemical Space](https://mlsanity.com/paper/2510.18900/) (2025)
- [Olfactory Label Prediction on Aroma-Chemical Pairs](https://mlsanity.com/paper/2312.16124/) (2023)

## Abstract (arXiv)

Foundation models have transformed molecular property prediction, yet it remains unclear whether a molecular foundation model, fine-tuned on a single canonical olfactory prediction task, can learn representations that transfer across diverse machine olfaction problems. We investigate this question by fine-tuning Uni-Mol2 on the GS-LF benchmark for multi-label odor descriptor prediction and evaluating the resulting model, without additional deep-learning training, on four complementary downstream settings: cross-dataset odor descriptor prediction, odorous-versus-odorless classification, enantiomer evaluation, and odor mixture discriminability. The fine-tuned model matches or exceeds the performance of the state-of-the-art olfaction-specific baseline on the primary GS-LF benchmark and consistently transfers across these downstream evaluations. The enantiomer analysis further shows that three-dimensional molecular representations distinguish mirror-image molecules in a way that two-dimensional graph models fundamentally cannot, although accurately predicting the perceptual consequences of stereochemistry remains an open challenge. Together, these results support a train-once, transfer-across-tasks paradigm for machine olfaction and suggest that chemically pretrained molecular representations provide a strong foundation for transferable olfactory prediction.