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Inferring the structural properties of a protein from its amino acid sequence is a challenging yet important problem in biology. Structures are not known for the vast majority of protein sequences, but structure is critical for…

Machine Learning · Computer Science 2019-10-17 Tristan Bepler , Bonnie Berger

Medical vision-language pre-training shows great potential in learning representative features from massive paired radiographs and reports. However, in computed tomography (CT) scans, the distribution of lesions which contain intricate…

Computer Vision and Pattern Recognition · Computer Science 2025-09-11 Rongsheng Wang , Fenghe Tang , Qingsong Yao , Rui Yan , Xu Zhang , Zhen Huang , Haoran Lai , Zhiyang He , Xiaodong Tao , Zihang Jiang , Shaohua Kevin Zhou

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

Background: The inception of next generations sequencing technologies have exponentially increased the volume of biological sequence data. Protein sequences, being quoted as the `language of life', has been analyzed for a multitude of…

Quantitative Methods · Quantitative Biology 2020-12-08 Nabil Ibtehaz , S. M. Shakhawat Hossain Sourav , Md. Shamsuzzoha Bayzid , M. Sohel Rahman

Specialised transformers-based models (such as BioBERT and BioMegatron) are adapted for the biomedical domain based on publicly available biomedical corpora. As such, they have the potential to encode large-scale biological knowledge. We…

Computation and Language · Computer Science 2022-12-22 Oskar Wysocki , Zili Zhou , Paul O'Regan , Deborah Ferreira , Magdalena Wysocka , Dónal Landers , André Freitas

Foundation models trained at scale exhibit remarkable emergent behaviors, learning new capabilities beyond their initial training objectives. We find such emergent behaviors in biological vision models via large-scale contrastive…

Disentangling the encodings of neural models is a fundamental aspect for improving interpretability, semantic control and downstream task performance in Natural Language Processing. Currently, most disentanglement methods are unsupervised…

Computation and Language · Computer Science 2023-02-17 Danilo S. Carvalho , Giangiacomo Mercatali , Yingji Zhang , Andre Freitas

Proteins play a vital role in biological processes and are indispensable for living organisms. Accurate representation of proteins is crucial, especially in drug development. Recently, there has been a notable increase in interest in…

Biomolecules · Quantitative Biology 2026-05-28 Dan Kalifa , Uriel Singer , Kira Radinsky

Sequence classification is the supervised learning task of building models that predict class labels of unseen sequences of symbols. Although accuracy is paramount, in certain scenarios interpretability is a must. Unfortunately, such…

Machine Learning · Computer Science 2020-06-26 Severin Gsponer , Luca Costabello , Chan Le Van , Sumit Pai , Christophe Gueret , Georgiana Ifrim , Freddy Lecue

We introduce GENomic Encoding REpresentation with Language Model (GENEREL), a framework designed to bridge genetic and biomedical knowledge bases. What sets GENEREL apart is its ability to fine-tune language models to infuse biological…

Machine Learning · Computer Science 2024-10-15 Hongyi Yuan , Suqi Liu , Kelly Cho , Katherine Liao , Alexandre Pereira , Tianxi Cai

The integration of biomolecular modeling with natural language (BL) has emerged as a promising interdisciplinary area at the intersection of artificial intelligence, chemistry and biology. This approach leverages the rich, multifaceted…

Computation and Language · Computer Science 2025-12-01 Qizhi Pei , Zhimeng Zhou , Kaiyuan Gao , Jinhua Zhu , Yue Wang , Zun Wang , Tao Qin , Lijun Wu , Rui Yan

Graph-structured data pervades domains such as social networks, biological systems, knowledge graphs, and recommender systems. While foundation models have transformed natural language processing, vision, and multimodal learning through…

Neural network based approaches for sentence relation modeling automatically generate hidden matching features from raw sentence pairs. However, the quality of matching feature representation may not be satisfied due to complex semantic…

Computation and Language · Computer Science 2016-04-01 Peng Li , Heng Huang

Concept Bottleneck Models (CBMs) improve the explainability of black-box Deep Learning (DL) by introducing intermediate semantic concepts. However, standard CBMs often overlook domain-specific relationships and causal mechanisms, and their…

Machine Learning · Computer Science 2026-01-16 Reza M. Asiyabi , SEOSAW Partnership , Steven Hancock , Casey Ryan

Existing machine learning methods for molecular (e.g., gene) embeddings are restricted to specific tasks or data modalities, limiting their effectiveness within narrow domains. As a result, they fail to capture the full breadth of gene…

The classification of amino acids and their sequence analysis plays a vital role in life sciences and is a challenging task. This article uses and compares state-of-the-art deep learning models like convolution neural networks (CNN), long…

Biomolecules · Quantitative Biology 2022-07-26 Sarwar Khan , Faisal Ghaffar , Imad Ali , Qazi Mazhar

Sequence modelling approaches for epigenetic profile prediction have recently expanded in terms of sequence length, model size, and profile diversity. However, current models cannot infer on many experimentally feasible tissue and assay…

Genomics · Quantitative Biology 2023-08-24 Jacob Deasy , Ron Schwessinger , Ferran Gonzalez , Stephen Young , Kim Branson

Deep neural-network-based language models (LMs) are increasingly applied to large-scale protein sequence data to predict protein function. However, being largely black-box models and thus challenging to interpret, current protein LM…

Quantitative Methods · Quantitative Biology 2024-08-06 Mai Ha Vu , Rahmad Akbar , Philippe A. Robert , Bartlomiej Swiatczak , Victor Greiff , Geir Kjetil Sandve , Dag Trygve Truslew Haug

Fine-grained classification models are designed to focus on the relevant details necessary to distinguish highly similar classes, particularly when intra-class variance is high and inter-class variance is low. Most existing models rely on…

Computer Vision and Pattern Recognition · Computer Science 2025-09-26 Riccardo La Grassa , Ignazio Gallo , Nicola Landro

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