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Predicting drug side-effects before they occur is a key task in keeping the number of drug-related hospitalizations low and to improve drug discovery processes. Automatic predictors of side-effects generally are not able to process the…

Machine Learning · Statistics 2022-12-01 Pietro Bongini , Elisa Messori , Niccolò Pancino , Monica Bianchini

Healthcare artificial intelligence systems often degrade in performance when deployed across institutions, with documented performance drops and perpetuation of discriminatory patterns embedded in data. This brittleness comes, in part, from…

Machine Learning · Computer Science 2026-03-30 Munib Mesinovic , Max Buhlan , Tingting Zhu

Drug combination therapy is a well-established strategy for disease treatment with better effectiveness and less safety degradation. However, identifying novel drug combinations through wet-lab experiments is resource intensive due to the…

Machine Learning · Computer Science 2023-01-18 Zhihang Hu , Qinze Yu , Yucheng Guo , Taifeng Wang , Irwin King , Xin Gao , Le Song , Yu Li

International initiatives such as METABRIC (Molecular Taxonomy of Breast Cancer International Consortium) have collected several multigenomic and clinical data sets to identify the undergoing molecular processes taking place throughout the…

Machine Learning · Computer Science 2022-11-29 Teodora Reu

Clinical trials are essential for drug development but are extremely expensive and time-consuming to conduct. It is beneficial to study similar historical trials when designing a clinical trial. However, lengthy trial documents and lack of…

Computation and Language · Computer Science 2022-10-11 Zifeng Wang , Jimeng Sun

Benchmark data sets are an indispensable ingredient of the evaluation of graph-based machine learning methods. We release a new data set, compiled from International Planning Competitions (IPC), for benchmarking graph classification,…

Machine Learning · Computer Science 2019-05-17 Patrick Ferber , Tengfei Ma , Siyu Huo , Jie Chen , Michael Katz

Target selection is crucial in pharmaceutical drug discovery, directly influencing clinical trial success. Despite its importance, drug development remains resource-intensive, often taking over a decade with significant financial costs.…

Quantitative Methods · Quantitative Biology 2024-09-26 David Narganes-Carlon , Anniek Myatt , Mani Mudaliar , Daniel J. Crowther

Clinical trials are pivotal for developing new medical treatments but typically carry risks such as patient mortality and enrollment failure that waste immense efforts spanning over a decade. Applying artificial intelligence (AI) to predict…

We explore the usage of meta-learning to derive the causal direction between variables by optimizing over a measure of distribution simplicity. We incorporate a stochastic graph representation which includes latent variables and allows for…

Machine Learning · Computer Science 2021-06-11 Justin Wong , Dominik Damjakob

Randomized controlled trials (RCT) are the gold standards for evaluating the efficacy and safety of therapeutic interventions in human subjects. In addition to the pre-specified endpoints, trial participants' experience reveals the time…

Human-Computer Interaction · Computer Science 2024-01-31 Zuotian Li , Xiang Liu , Zelei Cheng , Yingjie Chen , Wanzhu Tu , Jing Su

Clinicians prescribe antibiotics by looking at the patient's health record with an experienced eye. However, the therapy might be rendered futile if the patient has drug resistance. Determining drug resistance requires time-consuming…

Artificial Intelligence · Computer Science 2023-03-09 Honglin Shu , Pei Gao , Lingwei Zhu , Zheng Chen

Clinical trials provide essential guidance for practicing Evidence-Based Medicine, though often accompanying with unendurable costs and risks. To optimize the design of clinical trials, we introduce a novel Clinical Trial Result Prediction…

Computation and Language · Computer Science 2020-10-13 Qiao Jin , Chuanqi Tan , Mosha Chen , Xiaozhong Liu , Songfang Huang

Recent advances in graph convolutional networks have significantly improved the performance of chemical predictions, raising a new research question: "how do we explain the predictions of graph convolutional networks?" A possible approach…

Machine Learning · Computer Science 2018-07-06 Hirotaka Akita , Kosuke Nakago , Tomoki Komatsu , Yohei Sugawara , Shin-ichi Maeda , Yukino Baba , Hisashi Kashima

Graph-structured data, prevalent in domains ranging from social networks to biochemical analysis, serve as the foundation for diverse real-world systems. While graph neural networks demonstrate proficiency in modeling this type of data,…

Machine Learning · Computer Science 2024-06-21 Wei Ju , Siyu Yi , Yifan Wang , Qingqing Long , Junyu Luo , Zhiping Xiao , Ming Zhang

Algorithm selection using Metalearning aims to find mappings between problem characteristics (i.e. metafeatures) with relative algorithm performance to predict the best algorithm(s) for new datasets. Therefore, it is of the utmost…

Information Retrieval · Computer Science 2018-09-18 Tiago Cunha , Carlos Soares , André C. P. L. F. de Carvalho

Clinical trials constitute a critical yet exceptionally challenging and costly stage of drug development (\$2.6B per drug), where protocols are encoded as complex natural language documents, motivating the use of AI systems beyond manual…

Artificial Intelligence · Computer Science 2026-04-06 Sixue Xing , Kerui Wu , Xuanye Xia , Meng Jiang , Jintai Chen , Tianfan Fu

Graph-structured data is prevalent in domains such as social networks, financial transactions, brain networks, and protein interactions. As a result, the research community has produced new databases and analytics engines to process such…

Databases · Computer Science 2024-04-02 Puneet Mehrotra , Vaastav Anand , Daniel Margo , Milad Rezaei Hajidehi , Margo Seltzer

Machine learning provides a valuable tool for analyzing high-dimensional functional neuroimaging data, and is proving effective in predicting various neurological conditions, psychiatric disorders, and cognitive patterns. In functional…

Machine Learning · Computer Science 2024-11-25 Anwar Said , Roza G. Bayrak , Tyler Derr , Mudassir Shabbir , Daniel Moyer , Catie Chang , Xenofon Koutsoukos

Graph Neural Networks (GNNs) have demonstrated remarkable efficacy in handling graph-structured data; however, they exhibit failures after deployment, which can cause severe consequences. Hence, conducting thorough testing before deployment…

Software Engineering · Computer Science 2025-12-23 Lichen Yang , Qiang Wang , Zhonghao Yang , Daojing He , Yu Li

Graph embedding provides a feasible methodology to conduct pattern classification for graph-structured data by mapping each data into the vectorial space. Various pioneering works are essentially coding method that concentrates on a…

Machine Learning · Computer Science 2022-10-04 Xue Liu , Dan Sun , Xiaobo Cao , Hao Ye , Wei Wei
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