# CL-MFAP: A Contrastive Learning-Based Multimodal Foundation Model for Molecular Property Prediction and Antibiotic Screening

arXiv: https://arxiv.org/abs/2502.11001 · HTML: https://mlsanity.com/paper/2502.11001/

## Key facts

- Cited by 1 papers in the map (data through 14 Oct 2026).
- Builds on 16 of its 37 references that are in the map.
- First posted on arXiv 16 Feb 2025.

## Builds on (most cited first, 16 of 16)

- [Attention Is All You Need](https://mlsanity.com/paper/1706.03762/) (2017)
- [BERT: Pre-training of Deep Bidirectional Transformers for Language Understanding](https://mlsanity.com/paper/1810.04805/) (2018)
- [Exploring the Limits of Transfer Learning with a Unified Text-to-Text Transformer](https://mlsanity.com/paper/1910.10683/) (2019)
- [RoFormer: Enhanced Transformer with Rotary Position Embedding](https://mlsanity.com/paper/2104.09864/) (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)
- [Domain-Specific Language Model Pretraining for Biomedical Natural Language Processing](https://mlsanity.com/paper/2007.15779/) (2020)
- [ChemBERTa: Large-Scale Self-Supervised Pretraining for Molecular Property Prediction](https://mlsanity.com/paper/2010.09885/) (2020)
- [Do Transformers Really Perform Bad for Graph Representation?](https://mlsanity.com/paper/2106.05234/) (2021)
- [Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development](https://mlsanity.com/paper/2102.09548/) (2021)
- [Large-Scale Chemical Language Representations Capture Molecular Structure and Properties](https://mlsanity.com/paper/2106.09553/) (2021)
- [Molecular representation learning with language models and domain-relevant auxiliary tasks](https://mlsanity.com/paper/2011.13230/) (2020)
- [On the Connection Between MPNN and Graph Transformer](https://mlsanity.com/paper/2301.11956/) (2023)
- [FP-GNN: a versatile deep learning architecture for enhanced molecular property prediction](https://mlsanity.com/paper/2205.03834/) (2022)
- [UniCorn: A Unified Contrastive Learning Approach for Multi-view Molecular Representation Learning](https://mlsanity.com/paper/2405.10343/) (2024)
- [ParameterNet: Parameters Are All You Need](https://mlsanity.com/paper/2306.14525/) (2023)

## Built on by (most cited first, 1 of 1)

- [GLACIER: A Multimodal Student-Teacher Foundation Model for Molecular Property Prediction](https://mlsanity.com/paper/2606.11382/) (2026)

## Abstract (arXiv)

Due to the rise in antimicrobial resistance, identifying novel compounds with antibiotic potential is crucial for combatting this global health issue. However, traditional drug development methods are costly and inefficient. Recognizing the pressing need for more effective solutions, researchers have turned to machine learning techniques to streamline the prediction and development of novel antibiotic compounds. While foundation models have shown promise in antibiotic discovery, current mainstream efforts still fall short of fully leveraging the potential of multimodal molecular data. Recent studies suggest that contrastive learning frameworks utilizing multimodal data exhibit excellent performance in representation learning across various domains. Building upon this, we introduce CL-MFAP, an unsupervised contrastive learning (CL)-based multimodal foundation (MF) model specifically tailored for discovering small molecules with potential antibiotic properties (AP) using three types of molecular data. This model employs 1.6 million bioactive molecules with drug-like properties from the ChEMBL dataset to jointly pretrain three encoders: (1) a transformer-based encoder with rotary position embedding for processing SMILES strings; (2) another transformer-based encoder, incorporating a novel bi-level routing attention mechanism to handle molecular graph representations; and (3) a Morgan fingerprint encoder using a multilayer perceptron, to achieve the contrastive learning purpose. The CL-MFAP outperforms baseline models in antibiotic property prediction by effectively utilizing different molecular modalities and demonstrates superior domain-specific performance when fine-tuned for antibiotic-related property prediction tasks.