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Chemical representation learning has gained increasing interest due to the limited availability of supervised data in fields such as drug and materials design. This interest particularly extends to chemical language representation learning,…

Chemical Physics · Physics 2024-08-06 Jun-Hyung Park , Yeachan Kim , Mingyu Lee , Hyuntae Park , SangKeun Lee

Graph neural networks (GNNs) demonstrate great performance in compound property and activity prediction due to their capability to efficiently learn complex molecular graph structures. However, two main limitations persist including…

Biomolecules · Quantitative Biology 2023-10-10 Apakorn Kengkanna , Masahito Ohue

Accurate molecular property prediction (MPP) is a critical step in modern drug development. However, the scarcity of experimental validation data poses a significant challenge to AI-driven research paradigms. Under few-shot learning…

Machine Learning · Computer Science 2025-05-20 Yifan Dai , Xuanbai Ren , Tengfei Ma , Qipeng Yan , Yiping Liu , Yuansheng Liu , Xiangxiang Zeng

Molecular property prediction is a crucial foundation for drug discovery. In recent years, pre-trained deep learning models have been widely applied to this task. Some approaches that incorporate prior biological domain knowledge into the…

Machine Learning · Computer Science 2024-08-20 Tianyu Zhang , Yuxiang Ren , Chengbin Hou , Hairong Lv , Xuegong Zhang

Self-supervised learning has recently gained growing interest in molecular modeling for scientific tasks such as AI-assisted drug discovery. Current studies consider leveraging both 2D and 3D molecular structures for representation…

Machine Learning · Computer Science 2023-10-10 Qiying Yu , Yudi Zhang , Yuyan Ni , Shikun Feng , Yanyan Lan , Hao Zhou , Jingjing Liu

Molecular Relational Learning (MRL) is widely applied in natural sciences to predict relationships between molecular pairs by extracting structural features. The representational similarity between substructure pairs determines the…

Machine Learning · Computer Science 2026-05-25 Peiliang Zhang , Jingling Yuan , Qing Xie , Yongjun Zhu , Lin Li

Multimodal emotion recognition (MMER) is an active research field that aims to accurately recognize human emotions by fusing multiple perceptual modalities. However, inherent heterogeneity across modalities introduces distribution gaps and…

Sound · Computer Science 2023-12-22 Haoqin Sun , Shiwan Zhao , Xuechen Wang , Wenjia Zeng , Yong Chen , Yong Qin

Link prediction aims to identify potential missing triples in knowledge graphs. To get better results, some recent studies have introduced multimodal information to link prediction. However, these methods utilize multimodal information…

Artificial Intelligence · Computer Science 2023-03-21 Xinhang Li , Xiangyu Zhao , Jiaxing Xu , Yong Zhang , Chunxiao Xing

The versatility of multimodal deep learning holds tremendous promise for advancing scientific research and practical applications. As this field continues to evolve, the collective power of cross-modal analysis promises to drive…

Machine Learning · Computer Science 2025-05-15 Yifei Wang , Yunrui Li , Lin Liu , Pengyu Hong , Hao Xu

Pre-trained Language Models have emerged as promising tools for predicting molecular properties, yet their development is in its early stages, necessitating further research to enhance their efficacy and address challenges such as…

Machine Learning · Computer Science 2023-10-24 Eduardo Soares , Akihiro Kishimoto , Emilio Vital Brazil , Seiji Takeda , Hiroshi Kajino , Renato Cerqueira

Molecular Relational Learning (MRL), aiming to understand interactions between molecular pairs, plays a pivotal role in advancing biochemical research. Recently, the adoption of large language models (LLMs), known for their vast knowledge…

Quantitative Methods · Quantitative Biology 2024-06-11 Junfeng Fang , Shuai Zhang , Chang Wu , Zhengyi Yang , Zhiyuan Liu , Sihang Li , Kun Wang , Wenjie Du , Xiang Wang

Molecular relational learning (MRL) is crucial for understanding the interaction behaviors between molecular pairs, a critical aspect of drug discovery and development. However, the large feasible model space of MRL poses significant…

Machine Learning · Computer Science 2024-10-22 Sizhe Liu , Jun Xia , Lecheng Zhang , Yuchen Liu , Yue Liu , Wenjie Du , Zhangyang Gao , Bozhen Hu , Cheng Tan , Hongxin Xiang , Stan Z. Li

Deep learning has revolutionized biomedical research by providing sophisticated methods to handle complex, high-dimensional data. Multimodal deep learning (MDL) further enhances this capability by integrating diverse data types such as…

Machine Learning · Computer Science 2026-03-13 Valerio Guarrasi , Fatih Aksu , Camillo Maria Caruso , Francesco Di Feola , Aurora Rofena , Filippo Ruffini , Paolo Soda

Molecular representation learning (MRL) is a fundamental task for drug discovery. However, previous deep-learning (DL) methods focus excessively on learning robust inner-molecular representations by mask-dominated pretraining framework,…

Biomolecules · Quantitative Biology 2023-06-16 Yu Wang , JingJie Zhang , Junru Jin , Leyi Wei

Molecular Representation Learning (MRL) has proven impactful in numerous biochemical applications such as drug discovery and enzyme design. While Graph Neural Networks (GNNs) are effective at learning molecular representations from a 2D…

Molecule representation learning (MRL) methods aim to embed molecules into a real vector space. However, existing SMILES-based (Simplified Molecular-Input Line-Entry System) or GNN-based (Graph Neural Networks) MRL methods either take…

Machine Learning · Computer Science 2021-09-23 Hongwei Wang , Weijiang Li , Xiaomeng Jin , Kyunghyun Cho , Heng Ji , Jiawei Han , Martin D. Burke

In recent years, molecular graph representation learning (GRL) has drawn much more attention in molecular property prediction (MPP) problems. The existing graph methods have demonstrated that 3D geometric information is significant for…

Machine Learning · Computer Science 2022-12-01 Hao Zhang , Nan Zhang , Ruixin Zhang , Lei Shen , Yingyi Zhang , Meng Liu

Multimodal representation is crucial for E-commerce tasks such as identical product retrieval. Large representation models (e.g., VLM2Vec) demonstrate strong multimodal understanding capabilities, yet they struggle with fine-grained…

Computation and Language · Computer Science 2026-04-23 Biao Zhang , Lixin Chen , Bin Zhang , Zongwei Wang , Tong Liu , Bo Zheng

Molecular Machine Learning (ML) bears promise for efficient molecule property prediction and drug discovery. However, labeled molecule data can be expensive and time-consuming to acquire. Due to the limited labeled data, it is a great…

Machine Learning · Computer Science 2022-04-01 Yuyang Wang , Jianren Wang , Zhonglin Cao , Amir Barati Farimani

This paper presents MSMF (Multi-Scale Multi-Modal Fusion), a novel approach for enhanced stock market prediction. MSMF addresses key challenges in multi-modal stock analysis by integrating a modality completion encoder, multi-scale feature…

Computational Engineering, Finance, and Science · Computer Science 2024-09-13 Jiahao Qin