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The inapplicability of amino acid covariation methods to small protein families has limited their use for structural annotation of whole genomes. Recently, deep learning has shown promise in allowing accurate residue-residue contact…

生物大分子 · 定量生物学 2019-09-10 Joe G Greener , Shaun M Kandathil , David T Jones

Protein engineering is an emerging field in biotechnology that has the potential to revolutionize various areas, such as antibody design, drug discovery, food security, ecology, and more. However, the mutational space involved is too vast…

生物大分子 · 定量生物学 2023-07-28 Yuchi Qiu , Guo-Wei Wei

The amyloid state of proteins is widely studied with relevancy in neurology, biochemistry, and biotechnology. In contrast with amorphous aggregation, the amyloid state has a well-defined structure, consisting of parallel and anti-parallel…

生物大分子 · 定量生物学 2020-11-10 Laszlo Keresztes , Evelin Szogi , Balint Varga , Viktor Farkas , Andras Perczel , Vince Grolmusz

The Gene or DNA sequence in every cell does not control genetic properties on its own; Rather, this is done through translation of DNA into protein and subsequent formation of a certain 3D structure. The biological function of a protein is…

计算工程、金融与科学 · 计算机科学 2019-05-30 Leila Khalatbari , Mohammad Reza Kangavari , Saeid Hosseini , Hongzhi Yin , Ngai-Man Cheung

Pre-trained large language models (LLM) have emerged as a powerful tool for simulating various scenarios and generating output given specific instructions and multimodal input. In this work, we analyze the specific use of LLM to enhance a…

机器学习 · 计算机科学 2024-05-10 Yuhang Wu , Yingfei Wang , Chu Wang , Zeyu Zheng

Large language models (LLMs) have demonstrated that large-scale pretraining enables systems to adapt rapidly to new problems with little supervision in the language domain. This success, however, has not translated as effectively to the…

计算机视觉与模式识别 · 计算机科学 2025-11-04 Pablo Acuaviva , Aram Davtyan , Mariam Hassan , Sebastian Stapf , Ahmad Rahimi , Alexandre Alahi , Paolo Favaro

Deep learning has become a powerful tool in computational biology, revolutionising the analysis and interpretation of biological data over time. In our article review, we delve into various aspects of deep learning in computational biology.…

In this letter, we use large language models (LLMs) to develop a high-performing and robust beam prediction method. We formulate the millimeter wave (mmWave) beam prediction problem as a time series forecasting task, where the historical…

机器学习 · 计算机科学 2025-02-13 Yucheng Sheng , Kai Huang , Le Liang , Peng Liu , Shi Jin , Geoffrey Ye Li

We report a flexible language-model based deep learning strategy, applied here to solve complex forward and inverse problems in protein modeling, based on an attention neural network that integrates transformer and graph convolutional…

生物大分子 · 定量生物学 2023-10-20 Markus J. Buehler

Protein language models (PLMs) have transformed sequence-based protein analysis, yet most applications rely only on final-layer embeddings, which may overlook biologically meaningful information encoded in earlier layers. We systematically…

定量方法 · 定量生物学 2025-12-02 Ajit Kumar , IndraPrakash Jha

Large Language Models (LLMs) inherit explicit and implicit biases from their training datasets. Identifying and mitigating biases in LLMs is crucial to ensure fair outputs, as they can perpetuate harmful stereotypes and misinformation. This…

机器学习 · 计算机科学 2025-11-19 Fatima Kazi , Alex Young , Yash Inani , Setareh Rafatirad

Proteins are central to biological systems, participating as building blocks across all forms of life. Despite advancements in understanding protein functions through protein sequence analysis, there remains potential for further…

机器学习 · 计算机科学 2025-08-29 Yunqing Liu , Wenqi Fan , Xiaoyong Wei , Qing Li

Methods from artificial intelligence (AI), in general, and machine learning, in particular, have kept conquering new territories in numerous areas of science. Most of the applications of these techniques are restricted to the classification…

生物大分子 · 定量生物学 2022-10-24 Kristof Takacs , Balint Varga , Viktor Farkas , Andras Perczel , Vince Grolmusz

In the domain of network biology, the interactions among heterogeneous genomic and molecular entities are represented through networks. Link prediction (LP) methodologies are instrumental in inferring missing or prospective associations…

分子网络 · 定量生物学 2023-12-05 Ahmad F. Al Musawi , Satyaki Roy , Preetam Ghosh

Molecular property prediction has gained significant attention due to its transformative potential in multiple scientific disciplines. Conventionally, a molecule graph can be represented either as a graph-structured data or a SMILES text.…

机器学习 · 计算机科学 2023-07-17 Chen Qian , Huayi Tang , Zhirui Yang , Hong Liang , Yong Liu

Deep-learning models such as Convolutional Neural Networks (CNN) and Long Short-Term Memory (LSTM) have been successfully used for process-mining tasks. They have achieved better performance for different predictive tasks than traditional…

机器学习 · 计算机科学 2021-05-04 Ishwar Venugopal , Jessica Töllich , Michael Fairbank , Ansgar Scherp

Language models (LMs) are machine learning models designed to predict linguistic patterns by estimating the probability of word sequences based on large-scale datasets, such as text. LMs have a wide range of applications in natural language…

Deep learning has been widely used for protein engineering. However, it is limited by the lack of sufficient experimental data to train an accurate model for predicting the functional fitness of high-order mutants. Here, we develop SESNet,…

定量方法 · 定量生物学 2023-04-10 Mingchen Li , Liqi Kang , Yi Xiong , Yu Guang Wang , Guisheng Fan , Pan Tan , Liang Hong

Data-driven modeling based on Machine Learning (ML) is becoming a central component of protein engineering workflows. This perspective presents the elements necessary to develop effective, reliable, and reproducible ML models, and a set of…

生物大分子 · 定量生物学 2025-07-11 Fabio Herrera-Rocha , David Medina-Ortiz , Fabian Mauz , Juergen Pleiss , Mehdi D. Davari

Large language models (LLMs) have been widely employed across various application domains, yet their black-box nature poses significant challenges to understanding how these models process input data internally to make predictions. In this…

机器学习 · 计算机科学 2025-09-03 Hangfeng He , Weijie J. Su