# MolFusion: Multimodal Fusion Learning for Molecular Representations via Multi-granularity Views

arXiv: https://arxiv.org/abs/2406.18020 · HTML: https://mlsanity.com/paper/2406.18020/

## Key facts

- No citing papers in the map yet (data through 14 Oct 2026).
- Builds on 20 of its 46 references that are in the map.
- First posted on arXiv 26 Jun 2024.

## Builds on (most cited first, 20 of 20)

- [Learning Transferable Visual Models From Natural Language Supervision](https://mlsanity.com/paper/2103.00020/) (2021)
- [Graph Contrastive Learning with Augmentations](https://mlsanity.com/paper/2010.13902/) (2020)
- [MoleculeNet: A Benchmark for Molecular Machine Learning](https://mlsanity.com/paper/1703.00564/) (2017)
- [Strategies for Pre-training Graph Neural Networks](https://mlsanity.com/paper/1905.12265/) (2019)
- [MedCLIP: Contrastive Learning from Unpaired Medical Images and Text](https://mlsanity.com/paper/2210.10163/) (2022)
- [GraphMAE: Self-Supervised Masked Graph Autoencoders](https://mlsanity.com/paper/2205.10803/) (2022)
- [InfoGraph: Unsupervised and Semi-supervised Graph-Level Representation Learning via Mutual Information Maximization](https://mlsanity.com/paper/1908.01000/) (2019)
- [ChemBERTa: Large-Scale Self-Supervised Pretraining for Molecular Property Prediction](https://mlsanity.com/paper/2010.09885/) (2020)
- [Motif-based Graph Self-Supervised Learning for Molecular Property Prediction](https://mlsanity.com/paper/2110.00987/) (2021)
- [A Molecular Multimodal Foundation Model Associating Molecule Graphs with Natural Language](https://mlsanity.com/paper/2209.05481/) (2022)
- [SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery](https://mlsanity.com/paper/1911.04738/) (2019)
- [CLOOB: Modern Hopfield Networks with InfoLOOB Outperform CLIP](https://mlsanity.com/paper/2110.11316/) (2021)
- [ProGCL: Rethinking Hard Negative Mining in Graph Contrastive Learning](https://mlsanity.com/paper/2110.02027/) (2021)
- [MoCL: Data-driven Molecular Fingerprint via Knowledge-aware Contrastive Learning from Molecular Graph](https://mlsanity.com/paper/2106.04509/) (2021)
- [Molecular Contrastive Learning with Chemical Element Knowledge Graph](https://mlsanity.com/paper/2112.00544/) (2021)
- [Deep Learning for Computational Chemistry](https://mlsanity.com/paper/1701.04503/) (2017)
- [A Systematic Survey of Chemical Pre-trained Models](https://mlsanity.com/paper/2210.16484/) (2022)
- [Dual-view Molecule Pre-training](https://mlsanity.com/paper/2106.10234/) (2021)
- [Language models in molecular discovery](https://mlsanity.com/paper/2309.16235/) (2023)
- [BERT Learns (and Teaches) Chemistry](https://mlsanity.com/paper/2007.16012/) (2020)

## Abstract (arXiv)

Artificial Intelligence predicts drug properties by encoding drug molecules, aiding in the rapid screening of candidates. Different molecular representations, such as SMILES and molecule graphs, contain complementary information for molecular encoding. Thus exploiting complementary information from different molecular representations is one of the research priorities in molecular encoding. Most existing methods for combining molecular multi-modalities only use molecular-level information, making it hard to encode intra-molecular alignment information between different modalities. To address this issue, we propose a multi-granularity fusion method that is MolFusion. The proposed MolFusion consists of two key components: (1) MolSim, a molecular-level encoding component that achieves molecular-level alignment between different molecular representations. and (2) AtomAlign, an atomic-level encoding component that achieves atomic-level alignment between different molecular representations. Experimental results show that MolFusion effectively utilizes complementary multimodal information, leading to significant improvements in performance across various classification and regression tasks.