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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

Gaussian process (GP) is a Bayesian model which provides several advantages for regression tasks in machine learning such as reliable quantitation of uncertainty and improved interpretability. Their adoption has been precluded by their…

Machine Learning · Computer Science 2023-06-26 Jonathan Parkinson , Wei Wang

Graph neural networks (GNNs) have emerged as powerful tools for learning protein structures by capturing spatial relationships at the residue level. However, existing GNN-based methods often face challenges in learning multiscale…

Machine Learning · Computer Science 2026-02-03 Shih-Hsin Wang , Yuhao Huang , Taos Transue , Justin Baker , Jonathan Forstater , Thomas Strohmer , Bao Wang

Object categories are typically organized into a multi-granularity taxonomic hierarchy. When classifying categories at different hierarchy levels, traditional uni-modal approaches focus primarily on image features, revealing limitations in…

Computer Vision and Pattern Recognition · Computer Science 2024-12-03 Peng Xia , Xingtong Yu , Ming Hu , Lie Ju , Zhiyong Wang , Peibo Duan , Zongyuan Ge

While deep learning has achieved great success in many fields, one common criticism about deep learning is its lack of interpretability. In most cases, the hidden units in a deep neural network do not have a clear semantic meaning or…

Genomics · Quantitative Biology 2019-06-04 Tianle Ma , Aidong Zhang

The goal of protein representation learning is to extract knowledge from protein databases that can be applied to various protein-related downstream tasks. Although protein sequence, structure, and function are the three key modalities for…

Biomolecules · Quantitative Biology 2024-05-14 Eunji Ko , Seul Lee , Minseon Kim , Dongki Kim

Pretrained neural networks have attracted significant interest in chemistry and small molecule drug design. Embeddings from these models are widely used for molecular property prediction, virtual screening, and small data learning in…

Machine Learning · Computer Science 2026-02-24 Mateusz Praski , Jakub Adamczyk , Wojciech Czech

Self-explaining text categorization requires a classifier to make a prediction along with supporting evidence. A popular type of evidence is sub-sequences extracted from the input text which are sufficient for the classifier to make the…

Computation and Language · Computer Science 2019-07-22 Zhiguo Wang , Yue Zhang , Mo Yu , Wei Zhang , Lin Pan , Linfeng Song , Kun Xu , Yousef El-Kurdi

Protein function is inherently linked to its localization within the cell, and fluorescent microscopy data is an indispensable resource for learning representations of proteins. Despite major developments in molecular representation…

Quantitative Methods · Quantitative Biology 2022-05-25 Anastasia Razdaibiedina , Alexander Brechalov

Recent advances in large language models (LLMs) and biomedical foundation models (BioFMs) have achieved strong results in biological text reasoning, molecular modeling, and single-cell analysis, yet they remain siloed in disjoint embedding…

Quantitative Methods · Quantitative Biology 2025-10-03 Ching-Huei Tsou , Michal Ozery-Flato , Ella Barkan , Diwakar Mahajan , Ben Shapira

The integration of contextual embeddings into the optimization processes of large language models is an advancement in natural language processing. The Context-Aware Neural Gradient Mapping framework introduces a dynamic gradient adjustment…

Computation and Language · Computer Science 2025-04-25 David Boldo , Lily Pemberton , Gabriel Thistledown , Jacob Fairchild , Felix Kowalski

Protein language models (pLMs) pre-trained on vast protein sequence databases excel at various downstream tasks but often lack the structural knowledge essential for some biological applications. To address this, we introduce a method to…

Electroencephalography (EEG) foundation models hold significant promise for universal Brain-Computer Interfaces (BCIs). However, existing approaches often rely on end-to-end fine-tuning and exhibit limited efficacy under frozen-probing…

Machine Learning · Computer Science 2026-03-20 Jiquan Wang , Sha Zhao , Yangxuan Zhou , Yiming Kang , Shijian Li , Gang Pan

The vast majority of biological sequences encode unknown functions and bear little resemblance to experimentally characterized proteins, limiting both our understanding of biology and our ability to harness functional potential for the…

Quantitative Methods · Quantitative Biology 2026-02-19 Ashley Babjac , Adrienne Hoarfrost

Bi-linear feature learning models, like the gated autoencoder, were proposed as a way to model relationships between frames in a video. By minimizing reconstruction error of one frame, given the previous frame, these models learn "mapping…

Machine Learning · Computer Science 2014-02-12 Vincent Michalski , Roland Memisevic , Kishore Konda

In recent years, there has been a surge in the development of 3D structure-based pre-trained protein models, representing a significant advancement over pre-trained protein language models in various downstream tasks. However, most existing…

Machine Learning · Computer Science 2024-06-04 Jiale Zhao , Wanru Zhuang , Jia Song , Yaqi Li , Shuqi Lu

Learning vectorized embeddings is fundamental to many recommender systems for user-item matching. To enable efficient online inference, representation binarization, which embeds latent features into compact binary sequences, has recently…

Information Retrieval · Computer Science 2025-06-04 Yankai Chen , Yue Que , Xinni Zhang , Chen Ma , Irwin King

The application of deep learning methods, particularly foundation models, in biological research has surged in recent years. These models can be text-based or trained on underlying biological data, especially omics data of various types.…

Artificial Intelligence · Computer Science 2024-12-06 Yoav Kan-Tor , Michael Morris Danziger , Eden Zohar , Matan Ninio , Yishai Shimoni

Biomedical Named Entity Recognition (NER) is a fundamental task of Biomedical Natural Language Processing for extracting relevant information from biomedical texts, such as clinical records, scientific publications, and electronic health…

Computation and Language · Computer Science 2023-12-27 Fahime Shahrokh , Nasser Ghadiri , Rasoul Samani , Milad Moradi

Causal representation learning (CRL) aims to learn low-dimensional causal latent variables from high-dimensional observations. While identifiability has been extensively studied for CRL, estimation has been less explored. In this paper, we…

Machine Learning · Statistics 2026-03-24 Bohan Wu , Julius von Kügelgen , David M. Blei