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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

Massively multitask neural architectures provide a learning framework for drug discovery that synthesizes information from many distinct biological sources. To train these architectures at scale, we gather large amounts of data from public…

Machine Learning · Statistics 2015-02-10 Bharath Ramsundar , Steven Kearnes , Patrick Riley , Dale Webster , David Konerding , Vijay Pande

Viral infections are causing significant morbidity and mortality worldwide. Understanding the interaction patterns between a particular virus and human proteins plays a crucial role in unveiling the underlying mechanism of viral infection…

Machine Learning · Computer Science 2021-11-30 Thi Ngan Dong , Graham Brogden , Gisa Gerold , Megha Khosla

We present a novel method to improve pharmacokinetics modeling, an essential step of drug development. Conventional models frequently fail to fully represent the intricacies of drug absorption and distribution, which limits their predictive…

Quantitative Methods · Quantitative Biology 2024-12-31 Nazanin Ahmadi , Shupeng Wang , George Karniadakis

The clinical translation of nanoparticle-based treatments remains limited due to the unpredictability of (nanoparticle) NP pharmacokinetics$\unicode{x2014}$how they distribute, accumulate, and clear from the body. Predicting these…

Machine Learning · Computer Science 2025-03-19 Amirhossein Khakpour , Lucia Florescu , Richard Tilley , Haibo Jiang , K. Swaminathan Iyer , Gustavo Carneiro

Artificial intelligence (AI) technology has demonstrated remarkable potential in drug dis-covery, where pharmacokinetics plays a crucial role in determining the dosage, safety, and efficacy of new drugs. A major challenge for AI-driven drug…

Quantitative Methods · Quantitative Biology 2024-04-17 Ruifeng Li , Dongzhan Zhou , Ancheng Shen , Ao Zhang , Mao Su , Mingqian Li , Hongyang Chen , Gang Chen , Yin Zhang , Shufei Zhang , Yuqiang Li , Wanli Ouyang

Molecules have a number of distinct properties whose importance and application vary. Often, in reality, labels for some properties are hard to achieve despite their practical importance. A common solution to such data scarcity is to use…

Machine Learning · Computer Science 2024-10-02 Chanhui Lee , Dae-Woong Jeong , Sung Moon Ko , Sumin Lee , Hyunseung Kim , Soorin Yim , Sehui Han , Sungwoong Kim , Sungbin Lim

In this work, we investigate multi-task learning as a way of pre-training models for classification tasks in digital pathology. It is motivated by the fact that many small and medium-size datasets have been released by the community over…

Image and Video Processing · Electrical Eng. & Systems 2020-05-19 Romain Mormont , Pierre Geurts , Raphaël Marée

In the age of large and heterogeneous datasets, the integration of information from diverse sources is essential to improve parameter estimation. Multi-task learning offers a powerful approach by enabling simultaneous learning across…

Methodology · Statistics 2025-07-11 Sohom Bhattacharya , Yongzhuo Chen , Muxuan Liang

Although recent multi-task learning methods have shown to be effective in improving the generalization of deep neural networks, they should be used with caution for safety-critical applications, such as clinical risk prediction. This is…

Machine Learning · Computer Science 2021-02-19 A. Tuan Nguyen , Hyewon Jeong , Eunho Yang , Sung Ju Hwang

Modern data-driven tools are transforming application-specific polymer development cycles. Surrogate models that can be trained to predict the properties of new polymers are becoming commonplace. Nevertheless, these models do not utilize…

Data-driven approaches such as deep learning can result in predictive models for material properties with exceptional accuracy and efficiency. However, in many applications, data is sparse, severely limiting their accuracy and…

Machine Learning · Computer Science 2025-10-29 Robert J Appleton , Brian C Barnes , Alejandro Strachan

Machine learning strategies like multi-task learning, meta-learning, and transfer learning enable efficient adaptation of machine learning models to specific applications in healthcare, such as prediction of various diseases, by leveraging…

Machine Learning · Computer Science 2024-12-31 Sophie Wharrie , Lisa Eick , Lotta Mäkinen , Andrea Ganna , Samuel Kaski , FinnGen

Multi-task learning has emerged as a powerful machine learning paradigm for integrating data from multiple sources, leveraging similarities between tasks to improve overall model performance. However, the application of multi-task learning…

Methodology · Statistics 2024-02-09 Parker Knight , Rui Duan

Transfer effects manifest themselves both during training using a fixed data set and in inductive inference using accumulating data. We hypothesize that perturbing the data set by including more samples, instead of perturbing the model by…

Machine Learning · Computer Science 2026-01-01 András Millinghoffer , Bence Bolgár , Péter Antal

Multi-Task Learning has emerged as a methodology in which multiple tasks are jointly learned by a shared learning algorithm, such as a DNN. MTL is based on the assumption that the tasks under consideration are related; therefore it exploits…

Computer Vision and Pattern Recognition · Computer Science 2021-05-11 Dimitrios Kollias , Viktoriia Sharmanska , Stefanos Zafeiriou

Deep learning has yet to revolutionize general practices in healthcare, despite promising results for some specific tasks. This is partly due to data being in insufficient quantities hurting the training of the models. To address this…

Computer Vision and Pattern Recognition · Computer Science 2020-06-30 Maxime De Bois , Mounîm A. El Yacoubi , Mehdi Ammi

With the rapid development of high-throughput technologies, parallel acquisition of large-scale drug-informatics data provides huge opportunities to improve pharmaceutical research and development. One significant application is the purpose…

Machine Learning · Computer Science 2018-10-03 Lingwei Xie , Song He , Shu Yang , Boyuan Feng , Kun Wan , Zhongnan Zhang , Xiaochen Bo , Yufei Ding

Object detection, segmentation and classification are three common tasks in medical image analysis. Multi-task deep learning (MTL) tackles these three tasks jointly, which provides several advantages saving computing time and resources and…

Computer Vision and Pattern Recognition · Computer Science 2019-06-06 Fei Gao , Hyunsoo Yoon , Teresa Wu , Xianghua Chu

Multi-task learning can leverage information learned by one task to benefit the training of other tasks. Despite this capacity, naive formulations often degrade performance and in particular, identifying the tasks that would benefit from…

Machine Learning · Computer Science 2021-09-13 Christopher Fifty , Ehsan Amid , Zhe Zhao , Tianhe Yu , Rohan Anil , Chelsea Finn
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