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Current pharmaceutical formulation development still strongly relies on the traditional trial-and-error approach by individual experiences of pharmaceutical scientists, which is laborious, time-consuming and costly. Recently, deep learning…

Machine Learning · Computer Science 2018-12-05 Yilong Yang , Zhuyifan Ye , Yan Su , Qianqian Zhao , Xiaoshan Li , Defang Ouyang

Our world is ambiguous and this is reflected in the data we use to train our algorithms. This is particularly true when we try to model natural processes where collected data is affected by noisy measurements and differences in measurement…

Machine Learning · Computer Science 2023-07-19 Jörg K. H. Franke , Frederic Runge , Frank Hutter

Motivation: Deep learning architectures have recently demonstrated their power in predicting DNA- and RNA-binding specificities. Existing methods fall into three classes: Some are based on Convolutional Neural Networks (CNNs), others use…

Machine Learning · Computer Science 2019-01-31 Ameni Trabelsi , Mohamed Chaabane , Asa Ben Hur

Imaging through scattering is an important, yet challenging problem. Tremendous progress has been made by exploiting the deterministic input-output "transmission matrix" for a fixed medium. However, this "one-to-one" mapping is highly…

Image and Video Processing · Electrical Eng. & Systems 2018-09-27 Yunzhe Li , Yujia Xue , Lei Tian

RNA is a fundamental class of biomolecules that mediate a large variety of molecular processes within the cell. Computational algorithms can be of great help in the understanding of RNA structure-function relationship. One of the main…

Biomolecules · Quantitative Biology 2015-02-20 Sandro Bottaro , Francesco Di Palma , Giovanni Bussi

Background: Small interfering RNA (siRNA) is a promising therapeutic agent due to its ability to silence disease-related genes via RNA interference. While traditional machine learning and early deep learning methods have made progress in…

Biomolecules · Quantitative Biology 2025-03-07 Wangdan Liao , Weidong Wang

Robust machine learning for regulatory genomics is studied under biologically and technically induced distribution shifts. Deep convolutional and attention based models achieve strong in distribution performance on DNA regulatory sequence…

Genomics · Quantitative Biology 2026-02-20 Yiyao Yang

The mRNA optimization is critical for therapeutic and biotechnological applications, since sequence features directly govern protein expression levels and efficacy. However, current methods face significant challenges in simultaneously…

Quantitative Methods · Quantitative Biology 2025-06-02 Zheng Gong , Ziyi Jiang , Weihao Gao , Deng Zhuo , Lan Ma

The pharmaceutical Research and development (R&D) process is lengthy and costly, taking nearly a decade to bring a new drug to the market. However, advancements in biotechnology, computational methods, and machine learning algorithms have…

Biomolecules · Quantitative Biology 2024-01-24 Damilola Oshunyinka

Rising costs in recent years of developing new drugs and treatments have led to extensive research in optimization techniques in biomolecular design. Currently, the most widely used approach in biomolecular design is directed evolution,…

Machine Learning · Computer Science 2021-11-09 Alexander Whatley , Zhekun Luo , Xiangru Tang

mRNA technology has revolutionized vaccine development, protein replacement therapies, and cancer immunotherapies, offering rapid production and precise control over sequence and efficacy. However, the inherent instability of mRNA poses…

Biomolecules · Quantitative Biology 2025-03-26 Max Ward , Mary Richardson , Mihir Metkar

This work presents RNAdiffusion, a latent diffusion model for generating and optimizing discrete RNA sequences of variable lengths. RNA is a key intermediary between DNA and protein, exhibiting high sequence diversity and complex…

Machine Learning · Computer Science 2024-10-03 Kaixuan Huang , Yukang Yang , Kaidi Fu , Yanyi Chu , Le Cong , Mengdi Wang

Machine learning approaches to Structure-Based Drug Design (SBDD) have proven quite fertile over the last few years. In particular, diffusion-based approaches to SBDD have shown great promise. We present a technique which expands on this…

Machine Learning · Computer Science 2024-07-01 Matan Halfon , Eyal Rozenberg , Ehud Rivlin , Daniel Freedman

Artificial neural networks are trained by a standard backpropagation learning algorithm with regularization to model and predict the systematics of -decay of heavy and superheavy nuclei. This approach to regression is implemented in two…

Nuclear Theory · Physics 2019-10-29 Paulo S. A. Freitas , John W. Clark

Deep learning has demonstrated success in many applications; however, their use in healthcare has been limited due to the lack of transparency into how they generate predictions. Algorithms such as Recurrent Neural Networks (RNNs) when…

Machine Learning · Computer Science 2021-01-14 Long V. Ho , Melissa D. Aczon , David Ledbetter , Randall Wetzel

Simulating reactive dissolution of solid minerals in porous media has many subsurface applications, including carbon capture and storage (CCS), geothermal systems and oil & gas recovery. As traditional direct numerical simulators are…

Machine Learning · Computer Science 2025-12-16 Marcos Cirne , Hannah Menke , Alhasan Abdellatif , Julien Maes , Florian Doster , Ahmed H. Elsheikh

The emerging research shows that lncRNA has crucial research value in a series of complex human diseases. Therefore, the accurate identification of lncRNA-disease associations (LDAs) is very important for the warning and treatment of…

Machine Learning · Computer Science 2024-06-06 Wen-Yu Xi , Juan Wang , Yu-Lin Zhang , Jin-Xing Liu , Yin-Lian Gao

Deep learning methods are widely applied in digital pathology to address clinical challenges such as prognosis and diagnosis. As one of the most recent applications, deep models have also been used to extract molecular features from whole…

Image and Video Processing · Electrical Eng. & Systems 2022-03-29 Amir Safarpoor , Jason D. Hipp , H. R. Tizhoosh

Crowdsourced machine learning on competition platforms such as Kaggle is a popular and often effective method for generating accurate models. Typically, teams vie for the most accurate model, as measured by overall error on a holdout set,…

Machine Learning · Computer Science 2024-02-19 Ira Globus-Harris , Declan Harrison , Michael Kearns , Pietro Perona , Aaron Roth