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The quest for accurate prediction of drug molecule properties poses a fundamental challenge in the realm of Artificial Intelligence Drug Discovery (AIDD). An effective representation of drug molecules emerges as a pivotal component in this…

Machine Learning · Computer Science 2024-04-22 Zhuoyuan Wang , Jiacong Mi , Shan Lu , Jieyue He

Multimodal emotion recognition (MER) is crucial for human-computer interaction, yet real-world challenges like dynamic modality incompleteness and asynchrony severely limit its robustness. Existing methods often assume consistently complete…

Human-Computer Interaction · Computer Science 2025-08-19 Yitong Zhu , Lei Han , Guanxuan Jiang , PengYuan Zhou , Yuyang Wang

Accurate prediction of molecular properties in complex chemical systems is crucial for accelerating material discovery and chemical innovation. However, current computational methods often struggle to capture the intricate compositional…

Chemical Physics · Physics 2025-09-24 Jinming Fan , Chao Qian , Shaodong Zhou

We present a novel multimodal language model approach for predicting molecular properties by combining chemical language representation with physicochemical features. Our approach, MULTIMODAL-MOLFORMER, utilizes a causal multistage feature…

Modern life sciences research is increasingly relying on artificial intelligence approaches to model biological systems, primarily centered around the use of machine learning (ML) models. Although ML is undeniably useful for identifying…

Cell segmentation is a critical step for quantitative single-cell analysis in microscopy images. Existing cell segmentation methods are often tailored to specific modalities or require manual interventions to specify hyper-parameters in…

Deep learning has significantly advanced molecular modeling and design, enabling efficient understanding and discovery of novel molecules. In particular, large language models (LLMs) introduce a fresh research paradigm to tackle scientific…

Machine Learning · Computer Science 2025-01-06 Pengfei Liu , Jun Tao , Zhixiang Ren

We introduce Hierarchical Transformers for Meta-Reinforcement Learning (HTrMRL), a powerful online meta-reinforcement learning approach. HTrMRL aims to address the challenge of enabling reinforcement learning agents to perform effectively…

Machine Learning · Computer Science 2024-02-12 Gresa Shala , André Biedenkapp , Josif Grabocka

Understanding molecules is key to understanding organisms and driving advances in drug discovery, requiring interdisciplinary knowledge across chemistry and biology. Although large molecular language models have achieved notable success in…

Machine Learning · Computer Science 2025-10-03 Dongki Kim , Wonbin Lee , Sung Ju Hwang

Large Language Models (LLMs) with their strong task-handling capabilities have shown remarkable advancements across a spectrum of fields, moving beyond natural language understanding. However, their proficiency within the chemistry domain…

Computer Vision and Pattern Recognition · Computer Science 2026-02-02 Khiem Le , Zhichun Guo , Kaiwen Dong , Xiaobao Huang , Bozhao Nan , Roshni Iyer , Xiangliang Zhang , Olaf Wiest , Wei Wang , Ting Hua , Nitesh V. Chawla

Driven by the key challenges of cell therapy manufacturing, including high complexity, high uncertainty, and very limited process observations, we propose a hybrid model-based reinforcement learning (RL) to efficiently guide process…

Systems and Control · Electrical Eng. & Systems 2022-01-27 Hua Zheng , Wei Xie , Keqi Wang , Zheng Li

Multimodal learning has mainly focused on learning large models on, and fusing feature representations from, different modalities for better performances on downstream tasks. In this work, we take a detour from this trend and study the…

Computer Vision and Pattern Recognition · Computer Science 2023-05-08 Yifeng Shi , Marc Niethammer

Label-free cell classification is advantageous for supplying pristine cells for further use or examination, yet existing techniques frequently fall short in terms of specificity and speed. In this study, we address these limitations through…

Image and Video Processing · Electrical Eng. & Systems 2025-02-25 Khayrul Islam , Ratul Paul , Shen Wang , Yuwen Zhao , Partho Adhikary , Qiying Li , Xiaochen Qin , Yaling Liu

Hybrid modeling provides an effective solution to cope with multiple time scales dynamics in systems biology. Among the applications of this method, one of the most important is the cell cycle regulation. The machinery of the cell cycle,…

Computational Engineering, Finance, and Science · Computer Science 2013-09-05 Vincent Noël , Sergey Vakulenko , Ovidiu Radulescu

Deep learning models have become fundamental tools in drug design. In particular, large language models trained on biochemical sequences learn feature vectors that guide drug discovery through virtual screening. However, such models do not…

Biomolecules · Quantitative Biology 2025-03-28 Joseph D. Clark , Tanner J. Dean , Diwakar Shukla

Various representation learning methods for molecular structures have been devised to accelerate data-driven chemistry. However, the representation capabilities of existing methods are essentially limited to atom-level information, which is…

Chemical Physics · Physics 2026-02-10 Gyoung S. Na , Chanyoung Park

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

Hierarchical model-based reinforcement learning (HMBRL) aims to combine the benefits of better sample efficiency of model based reinforcement learning (MBRL) with the abstraction capability of hierarchical reinforcement learning (HRL) to…

Machine Learning · Computer Science 2024-06-04 Robin Schiewer , Anand Subramoney , Laurenz Wiskott

Vision-Language Models (VLMs) learn powerful multimodal representations through large-scale image-text pretraining, but adapting them to hierarchical classification is underexplored. Standard approaches treat labels as flat categories and…

Computer Vision and Pattern Recognition · Computer Science 2025-12-29 Jiayu Li , Rajesh Gangireddy , Samet Akcay , Wei Cheng , Juhua Hu

Large language models (LLMs) and vision-language models (VLMs) have the potential to transform biological research by enabling autonomous experimentation. Yet, their application remains constrained by rigid protocol design, limited…

Robotics · Computer Science 2025-07-03 Yibo Qiu , Zan Huang , Zhiyu Wang , Handi Liu , Yiling Qiao , Yifeng Hu , Shu'ang Sun , Hangke Peng , Ronald X Xu , Mingzhai Sun