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Drug Discovery is a fundamental and ever-evolving field of research. The design of new candidate molecules requires large amounts of time and money, and computational methods are being increasingly employed to cut these costs. Machine…

Machine Learning · Statistics 2021-05-28 Pietro Bongini , Monica Bianchini , Franco Scarselli

Benefiting from the powerful expressive capability of graphs, graph-based approaches have achieved impressive performance in various biomedical applications. Most existing methods tend to define the adjacency matrix among samples manually…

Machine Learning · Computer Science 2021-07-02 Shuai Zheng , Zhenfeng Zhu , Zhizhe Liu , Zhenyu Guo , Yang Liu , Yao Zhao

Large-scale "pre-train and prompt learning" paradigms have demonstrated remarkable adaptability, enabling broad applications across diverse domains such as question answering, image recognition, and multimodal retrieval. This approach fully…

Graph Neural Networks (GNNs) have shown remarkable performance on graph-structured data. However, recent empirical studies suggest that GNNs are very susceptible to distribution shift. There is still significant ambiguity about why…

Machine Learning · Computer Science 2023-06-07 Qi Zhu , Yizhu Jiao , Natalia Ponomareva , Jiawei Han , Bryan Perozzi

Clinical trials need to recruit a sufficient number of volunteer patients to demonstrate the statistical power of the treatment (e.g., a new drug) in curing a certain disease. Clinical trial recruitment has a significant impact on trial…

Machine Learning · Computer Science 2024-07-19 Ling Yue , Sixue Xing , Jintai Chen , Tianfan Fu

Many applications of machine learning require a model to make accurate pre-dictions on test examples that are distributionally different from training ones, while task-specific labels are scarce during training. An effective approach to…

Machine Learning · Computer Science 2020-02-20 Weihua Hu , Bowen Liu , Joseph Gomes , Marinka Zitnik , Percy Liang , Vijay Pande , Jure Leskovec

Most venture capital (VC) investments fail, while a few deliver outsized returns. Accurately predicting startup success requires synthesizing complex relational evidence, including company disclosures, investor track records, and investment…

Artificial Intelligence · Computer Science 2026-01-06 Haoyu Pei , Zhongyang Liu , Xiangyi Xiao , Xiaocong Du , Suting Hong , Kunpeng Zhang , Haipeng Zhang

We consider the hierarchical representation of documents as graphs and use geometric deep learning to classify them into different categories. While graph neural networks can efficiently handle the variable structure of hierarchical…

Computation and Language · Computer Science 2021-11-01 Sohrab Ferdowsi , Nikolay Borissov , Julien Knafou , Poorya Amini , Douglas Teodoro

Eligibility criteria play a critical role in clinical trials by determining the target patient population, which significantly influences the outcomes of medical interventions. However, current approaches for designing eligibility criteria…

Human-Computer Interaction · Computer Science 2025-07-17 Rui Sheng , Xingbo Wang , Jiachen Wang , Xiaofu Jin , Zhonghua Sheng , Zhenxing Xu , Suraj Rajendran , Huamin Qu , Fei Wang

Machine learning has huge potential to revolutionize the field of drug discovery and is attracting increasing attention in recent years. However, lacking domain knowledge (e.g., which tasks to work on), standard benchmarks and data…

Graph classification aims to categorize graphs based on their structural and attribute features, with applications in diverse fields such as social network analysis and bioinformatics. Among the methods proposed to solve this task, those…

Machine Learning · Computer Science 2025-07-23 Lucas Potin , Rosa Figueiredo , Vincent Labatut , Christine Largeron

Accurate and explainable health event predictions are becoming crucial for healthcare providers to develop care plans for patients. The availability of electronic health records (EHR) has enabled machine learning advances in providing these…

Machine Learning · Computer Science 2021-05-18 Chang Lu , Chandan K. Reddy , Prithwish Chakraborty , Samantha Kleinberg , Yue Ning

Kernel classifiers and regressors designed for structured data, such as sequences, trees and graphs, have significantly advanced a number of interdisciplinary areas such as computational biology and drug design. Typically, kernels are…

Machine Learning · Computer Science 2020-01-14 Hanjun Dai , Bo Dai , Le Song

In recent years, Massive Open Online Courses (MOOCs) have gained significant traction as a rapidly growing phenomenon in online learning. Unlike traditional classrooms, MOOCs offer a unique opportunity to cater to a diverse audience from…

Machine Learning · Computer Science 2023-10-20 Soheila Farokhi , Aswani Yaramala , Jiangtao Huang , Muhammad F. A. Khan , Xiaojun Qi , Hamid Karimi

Clinical trial outcome prediction seeks to estimate the likelihood that a clinical trial will successfully reach its intended endpoint. This process predominantly involves the development of machine learning models that utilize a variety of…

Biomolecules · Quantitative Biology 2024-05-14 Chufan Gao , Tianfan Fu , Jimeng Sun

Through recognizing causal subgraphs, causal graph learning (CGL) has risen to be a promising approach for improving the generalizability of graph neural networks under out-of-distribution (OOD) scenarios. However, the empirical successes…

Machine Learning · Computer Science 2025-07-02 Yujia Yin , Tianyi Qu , Zihao Wang , Yifan Chen

The prediction modeling of drug-target interactions is crucial to drug discovery and design, which has seen rapid advancements owing to deep learning technologies. Recently developed methods, such as those based on graph neural networks…

Quantitative Methods · Quantitative Biology 2025-11-19 Xinnan Zhang , Jialin Wu , Junyi Xie , Tianlong Chen , Kaixiong Zhou

In domains where transparency and trustworthiness are crucial, such as healthcare, rule-based systems are widely used and often preferred over black-box models for decision support systems due to their inherent interpretability. However, as…

Machine Learning · Computer Science 2025-06-18 Christel Sirocchi , Damiano Verda

Building machine-learning models for estimating traffic flows from OD matrices requires an appropriate design of the training process and a training dataset spanning over multiple regimes and dynamics. As machine-learning models rely…

Machine Learning · Computer Science 2026-03-10 Serio Agriesti , Guido Cantelmo , Francisco Camara Pereira

Drug repurposing has historically been an economically infeasible process for identifying novel uses for abandoned drugs. Modern machine learning has enabled the identification of complex biochemical intricacies in candidate drugs; however,…

Machine Learning · Computer Science 2025-09-16 Luke Delzer , Robert Kroleski , Ali K. AlShami , Jugal Kalita