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In this work we set out to find a method to classify protein structures using a Deep Learning methodology. Our Artificial Intelligence has been trained to recognize complex biomolecule structures extrapolated from the Protein Data Bank…

Machine Learning · Computer Science 2021-11-04 Damiano Perri , Marco Simonetti , Andrea Lombardi , Noelia Faginas-Lago , Osvaldo Gervasi

Food protein digestibility and bioavailability are critical aspects in addressing human nutritional demands, particularly when seeking sustainable alternatives to animal-based proteins. In this study, we propose a machine learning approach…

Quantitative Methods · Quantitative Biology 2022-11-02 Sara Malvar , Anvita Bhagavathula , Maria Angels de Luis Balaguer , Swati Sharma , Ranveer Chandra

Virus-like particles (VLPs) are valuable for vaccine development due to their immune-triggering properties. Understanding their stoichiometry, the number of protein subunits to form a VLP, is critical for vaccine optimisation. However,…

Machine Learning · Computer Science 2025-02-18 Jiayang Zhang , Xianyuan Liu , Wei Wu , Sina Tabakhi , Wenrui Fan , Shuo Zhou , Kang Lan Tee , Tuck Seng Wong , Haiping Lu

By exploiting the correlation between the structure and the solution of Mixed-Integer Linear Programming (MILP), Machine Learning (ML) has become a promising method for solving large-scale MILP problems. Existing ML-based MILP solvers…

Machine Learning · Computer Science 2025-01-03 Yixuan Li , Can Chen , Jiajun Li , Jiahui Duan , Xiongwei Han , Tao Zhong , Vincent Chau , Weiwei Wu , Wanyuan Wang

The increased availability and usage of modern medical imaging induced a strong need for automatic medical image segmentation. Still, current image segmentation platforms do not provide the required functionalities for plain setup of…

Image and Video Processing · Electrical Eng. & Systems 2022-04-14 Dominik Müller , Frank Kramer

In this paper, we present a new Python library called mPyPl, which is intended to simplify complex data processing tasks using functional approach. This library defines operations on lazy data streams of named dictionaries represented as…

Programming Languages · Computer Science 2021-06-18 Dmitry Soshnikov , Yana Valieva

Clustering is a popular unsupervised learning tool often used to discover groups within a larger population such as customer segments, or patient subtypes. However, despite its use as a tool for subgroup discovery and description - few…

Machine Learning · Computer Science 2021-12-13 Connor Lawless , Jayant Kalagnanam , Lam M. Nguyen , Dzung Phan , Chandra Reddy

Augmentation of disease diagnosis and decision-making in healthcare with machine learning algorithms is gaining much impetus in recent years. In particular, in the current epidemiological situation caused by COVID-19 pandemic, swift and…

Computers and Society · Computer Science 2021-02-23 Leopold Franz , Yash Raj Shrestha , Bibek Paudel

Interpretable machine learning tackles the important problem that humans cannot understand the behaviors of complex machine learning models and how these models arrive at a particular decision. Although many approaches have been proposed, a…

Machine Learning · Computer Science 2019-05-21 Mengnan Du , Ninghao Liu , Xia Hu

Automated data-driven modeling, the process of directly discovering the governing equations of a system from data, is increasingly being used across the scientific community. PySINDy is a Python package that provides tools for applying the…

The continually increasing number of complex datasets each year necessitates ever improving machine learning methods for robust and accurate categorization of these data. This paper introduces Random Multimodel Deep Learning (RMDL): a new…

Machine Learning · Computer Science 2018-06-01 Kamran Kowsari , Mojtaba Heidarysafa , Donald E. Brown , Kiana Jafari Meimandi , Laura E. Barnes

Would you trust physicians if they cannot explain their decisions to you? Medical diagnostics using machine learning gained enormously in importance within the last decade. However, without further enhancements many state-of-the-art machine…

Machine Learning · Computer Science 2022-06-01 Emanuel Slany , Yannik Ott , Stephan Scheele , Jan Paulus , Ute Schmid

Many Machine Learning algorithms, such as deep neural networks, have long been criticized for being "black-boxes"-a kind of models unable to provide how it arrive at a decision without further efforts to interpret. This problem has raised…

Machine Learning · Statistics 2019-07-04 Yihuang Kang , I-Ling Cheng , Wenjui Mao , Bowen Kuo , Pei-Ju Lee

Diagnosis prediction is a critical task in healthcare, where timely and accurate identification of medical conditions can significantly impact patient outcomes. Traditional machine learning and deep learning models have achieved notable…

Machine Learning · Computer Science 2025-01-09 Qiuhao Lu , Rui Li , Elham Sagheb , Andrew Wen , Jinlian Wang , Liwei Wang , Jungwei W. Fan , Hongfang Liu

Drug discovery projects entail cycles of design, synthesis, and testing that yield a series of chemically related small molecules whose properties, such as binding affinity to a given target protein, are progressively tailored to a…

Machine Learning · Computer Science 2020-02-10 Paul Maragakis , Hunter Nisonoff , Brian Cole , David E. Shaw

The modeling and simulation of high-dimensional multiscale systems is a critical challenge across all areas of science and engineering. It is broadly believed that even with today's computer advances resolving all spatiotemporal scales…

Machine Learning · Statistics 2023-09-13 Emmanuel Menier , Sebastian Kaltenbach , Mouadh Yagoubi , Marc Schoenauer , Petros Koumoutsakos

Concerns about the reproducibility of deep learning research are more prominent than ever, with no clear solution in sight. The relevance of machine learning research can only be improved if we also employ empirical rigor that incorporates…

Machine Learning · Computer Science 2022-10-21 Attila Simko , Anders Garpebring , Joakim Jonsson , Tufve Nyholm , Tommy Löfstedt

Identifying measurable genetic indicators (or biomarkers) of a specific condition of a biological system is a key element of precision medicine. Indeed it allows to tailor diagnostic, prognostic and treatment choice to individual…

Machine Learning · Statistics 2016-12-16 Chloé-Agathe Azencott

Recent advances in computational methods for designing biological sequences have sparked the development of metrics to evaluate these methods performance in terms of the fidelity of the designed sequences to a target distribution and their…

The advancement of Object Detection (OD) using Deep Learning (DL) is often hindered by the significant challenge of acquiring large, accurately labeled datasets, a process that is time-consuming and expensive. While techniques like Active…

Computer Vision and Pattern Recognition · Computer Science 2025-09-09 Isac Holm