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Designing proteins de novo with tailored structural, physicochemical, and functional properties remains a grand challenge in biotechnology, medicine, and materials science, due to the vastness of sequence space and the complex coupling…

Artificial Intelligence · Computer Science 2025-12-01 Fiona Y. Wang , Di Sheng Lee , David L. Kaplan , Markus J. Buehler

The accurate trust assessment of multimodal large language models (MLLMs) generated predictions, which can enable selective prediction and improve user confidence, is challenging due to the diverse multi-modal input paradigms. We propose…

Artificial Intelligence · Computer Science 2026-02-02 Debarpan Bhattacharya , Apoorva Kulkarni , Sriram Ganapathy

The task of long-term action anticipation demands solutions that can effectively model temporal dynamics over extended periods while deeply understanding the inherent semantics of actions. Traditional approaches, which primarily rely on…

Computer Vision and Pattern Recognition · Computer Science 2025-01-03 Binglu Wang , Yao Tian , Shunzhou Wang , Le Yang

Multi-modal Large Language Models (MLLMs) have recently exhibited impressive general-purpose capabilities by leveraging vision foundation models to encode the core concepts of images into representations. These are then combined with…

Computer Vision and Pattern Recognition · Computer Science 2025-06-12 Sara Ghazanfari , Alexandre Araujo , Prashanth Krishnamurthy , Siddharth Garg , Farshad Khorrami

Integrating histopathology with spatial transcriptomics (ST) provides a powerful opportunity to link tissue morphology with molecular function. Yet most existing multimodal approaches rely on a small set of highly variable genes, which…

Computer Vision and Pattern Recognition · Computer Science 2025-10-07 Sejuti Majumder , Saarthak Kapse , Moinak Bhattacharya , Xuan Xu , Alisa Yurovsky , Prateek Prasanna

Web-scale visual entity recognition, the task of associating images with their corresponding entities within vast knowledge bases like Wikipedia, presents significant challenges due to the lack of clean, large-scale training data. In this…

Computer Vision and Pattern Recognition · Computer Science 2024-11-01 Mathilde Caron , Alireza Fathi , Cordelia Schmid , Ahmet Iscen

Building a working mental model of a protein typically requires weeks of reading, cross-referencing crystal and predicted structures, and inspecting ligand complexes, an effort that is slow, unevenly accessible, and often requires…

Biomolecules · Quantitative Biology 2025-10-22 Carles Navarro , Mariona Torrens , Philipp Thölke , Stefan Doerr , Gianni De Fabritiis

Materials discovery requires navigating vast chemical and structural spaces while satisfying multiple, often conflicting, objectives. We present LLM-guided Evolution for MAterials discovery (LLEMA), a unified framework that couples the…

Machine Learning · Computer Science 2026-03-06 Nikhil Abhyankar , Sanchit Kabra , Saaketh Desai , Chandan K. Reddy

Transformer architectures have proven to learn useful representations for protein classification and generation tasks. However, these representations present challenges in interpretability. In this work, we demonstrate a set of methods for…

Computation and Language · Computer Science 2021-03-30 Jesse Vig , Ali Madani , Lav R. Varshney , Caiming Xiong , Richard Socher , Nazneen Fatema Rajani

Pre-trained protein models (PTPMs) represent a protein with one fixed embedding and thus are not capable for diverse tasks. For example, protein structures can shift, namely protein folding, between several conformations in various…

Artificial Intelligence · Computer Science 2022-02-08 Qiang Zhang , Zeyuan Wang , Yuqiang Han , Haoran Yu , Xurui Jin , Huajun Chen

Although instruction-tuned large language models (LLMs) have exhibited remarkable capabilities across various NLP tasks, their effectiveness on other data modalities beyond text has not been fully studied. In this work, we propose…

Computation and Language · Computer Science 2023-06-16 Chenyang Lyu , Minghao Wu , Longyue Wang , Xinting Huang , Bingshuai Liu , Zefeng Du , Shuming Shi , Zhaopeng Tu

Tables have gained significant attention in large language models (LLMs) and multimodal large language models (MLLMs) due to their complex and flexible structure. Unlike linear text inputs, tables are two-dimensional, encompassing formats…

Computation and Language · Computer Science 2025-08-04 Xiaofeng Wu , Alan Ritter , Wei Xu

Medical diagnosis requires the effective synthesis of visual manifestations and clinical metadata. However, existing methods often treat metadata as isolated tags, failing to exploit the rich semantic knowledge embedded in clinical…

Computer Vision and Pattern Recognition · Computer Science 2026-02-27 Yiqing Wang , Chunming He , Ming-Chen Lu , Mercy Pawar , Leslie Niziol , Maria Woodward , Sina Farsiu

Structure-based drug design (SBDD), which maps target proteins to candidate molecular ligands, is a fundamental task in drug discovery. Effectively aligning protein structural representations with molecular representations, and ensuring…

Artificial Intelligence · Computer Science 2025-11-03 Wei Zhang , Zekun Guo , Yingce Xia , Peiran Jin , Shufang Xie , Tao Qin , Xiang-Yang Li

Non-coding RNA structure and function are essential to understanding various biological processes, such as cell signaling, gene expression, and post-transcriptional regulations. These are all among the core problems in the RNA field. With…

Quantitative Methods · Quantitative Biology 2022-08-09 Jiayang Chen , Zhihang Hu , Siqi Sun , Qingxiong Tan , Yixuan Wang , Qinze Yu , Licheng Zong , Liang Hong , Jin Xiao , Tao Shen , Irwin King , Yu Li

Large language models (LLMs) and emerging agentic frameworks are beginning to transform single-cell biology by enabling natural-language reasoning, generative annotation, and multimodal data integration. However, progress remains fragmented…

Computation and Language · Computer Science 2025-11-25 Sajib Acharjee Dip , Adrika Zafor , Bikash Kumar Paul , Uddip Acharjee Shuvo , Muhit Islam Emon , Xuan Wang , Liqing Zhang

Proteins are inherently multiscale physical systems whose functional properties emerge from coordinated structural organization across multiple spatial resolutions, ranging from atomic interactions to global fold topology. However, existing…

Machine Learning · Computer Science 2026-05-13 Viet Thanh Duy Nguyen , John K. Johnstone , Truong-Son Hy

Modern Protein Language Models (PLMs) apply transformer-based model architectures from natural language processing to biological sequences, predicting a variety of protein functions and properties. However, protein language has key…

Machine Learning · Computer Science 2026-02-25 Anna Hart , Chi Han , Jeonghwan Kim , Huimin Zhao , Heng Ji

Table reasoning with large language models (LLMs) plays a critical role in building intelligent systems capable of understanding and analyzing tabular data. Despite recent progress, existing methods still face key limitations: their…

Artificial Intelligence · Computer Science 2026-01-27 Huajian Zhang , Mingyue Cheng , Yucong Luo , Xiaoyu Tao

Over the past decade, the revolution in single-cell sequencing has enabled the simultaneous molecular profiling of various modalities across thousands of individual cells, allowing scientists to investigate the diverse functions of complex…

Computation and Language · Computer Science 2024-12-05 Junhao Liu , Siwei Xu , Lei Zhang , Jing Zhang
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