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The predictive accuracy of Machine Learning (ML) models of molecular properties depends on the choice of the molecular representation. Based on the postulates of quantum mechanics, we introduce a hierarchy of representations which meet…

Chemical Physics · Physics 2016-11-23 Bing Huang , O. Anatole von Lilienfeld

Machine learning (ML) has emerged as a powerful tool for tackling complex regression and classification tasks, yet its success often hinges on the quality of training data. This study introduces an ML paradigm inspired by domain knowledge…

Machine Learning · Computer Science 2025-01-10 Mohsen Rashki

Machine learning (ML) plays an important role in quantum chemistry, providing fast-to-evaluate predictive models for various properties of molecules. However, most existing ML models for molecular electronic properties use density…

Chemical Physics · Physics 2024-06-26 Hao Tang , Brian Xiao , Wenhao He , Pero Subasic , Avetik R. Harutyunyan , Yao Wang , Fang Liu , Haowei Xu , Ju Li

User modeling in large e-commerce platforms aims to optimize user experiences by incorporating various customer activities. Traditional models targeting a single task often focus on specific business metrics, neglecting the comprehensive…

Information Retrieval · Computer Science 2025-02-28 Mingdai Yang , Fan Yang , Yanhui Guo , Shaoyuan Xu , Tianchen Zhou , Yetian Chen , Simone Shao , Jia Liu , Yan Gao

A great deal of attention has been recently given to Machine Learning (ML) techniques in many different application fields. This paper provides a vision of what ML can do in Power Line Communications (PLC). We firstly and briefly describe…

Signal Processing · Electrical Eng. & Systems 2019-06-07 Andrea M. Tonello , Nunzio A. Letizia , Davide Righini , Francesco Marcuzzi

Detection and differentiation of circulating tumor cells (CTCs) and non-CTCs in blood draws of cancer patients pose multiple challenges. While the gold standard relies on tedious manual evaluation of an automatically generated selection of…

Computer Vision and Pattern Recognition · Computer Science 2026-01-21 Hümeyra Husseini-Wüsthoff , Sabine Riethdorf , Andreas Schneeweiss , Andreas Trumpp , Klaus Pantel , Harriet Wikman , Maximilian Nielsen , René Werner

There is a vast literature on the determinants of subjective wellbeing. International organisations and statistical offices are now collecting such survey data at scale. However, standard regression models explain surprisingly little of the…

We present a new application and covering number bound for the framework of "Machine Learning with Operational Costs (MLOC)," which is an exploratory form of decision theory. The MLOC framework incorporates knowledge about how a predictive…

Optimization and Control · Mathematics 2014-03-14 Theja Tulabandhula , Cynthia Rudin

In the emerging era of big data, larger available clinical datasets and computational advances have sparked a massive interest in machine learning-based approaches. The number of manuscripts related to machine learning or artificial…

Machine Learning · Statistics 2020-06-29 Julius M. Kernbach , Victor E. Staartjes

Many neuroscientific applications require robust and accurate localization of neurons. It is still an unsolved problem because of the enormous variation in intensity, texture, spatial overlap, morphology and background artifacts. In…

Quantitative Methods · Quantitative Biology 2021-03-22 Tamal Batabyal , Aijaz Ahmad Naik , Daniel Weller , Jaideep Kapur

Object counting is a fundamental task in computer vision, with broad applicability in many real-world scenarios. Fully-supervised counting methods require costly point-level annotations per object. Few weakly-supervised methods leverage…

Computer Vision and Pattern Recognition · Computer Science 2026-02-16 Xiaowen Zhang , Zijie Yue , Yong Luo , Cairong Zhao , Qijun Chen , Miaojing Shi

The explosion of data and its ever increasing complexity in the last few years, has made MLOps systems more prone to failure, and new tools need to be embedded in such systems to avoid such failure. In this demo, we will introduce crucial…

Artificial Intelligence · Computer Science 2023-02-03 Indradumna Banerjee , Dinesh Ghanta , Girish Nautiyal , Pradeep Sanchana , Prateek Katageri , Atin Modi

Many mechanical engineering applications call for multiscale computational modeling and simulation. However, solving for complex multiscale systems remains computationally onerous due to the high dimensionality of the solution space.…

Machine Learning · Computer Science 2023-03-23 Phong C. H. Nguyen , Joseph B. Choi , H. S. Udaykumar , Stephen Baek

Machine learning (ML) and deep learning (DL) models have been employed to significantly improve analyses of medical imagery, with these approaches used to enhance the accuracy of prediction and classification. Model predictions and…

Image and Video Processing · Electrical Eng. & Systems 2023-08-22 Rabia Asghar , Sanjay Kumar , Paul Hynds , Arslan Shaukat

Context: Machine Learning (ML) is integrated into a growing number of systems for various applications. Because the performance of an ML model is highly dependent on the quality of the data it has been trained on, there is a growing…

Machine Learning · Computer Science 2024-06-03 Pierre-Olivier Côté , Amin Nikanjam , Nafisa Ahmed , Dmytro Humeniuk , Foutse Khomh

The rapid adoption of machine learning (ML) technologies has driven organizations across diverse sectors to seek efficient and reliable methods to accelerate model development-to-deployment. Machine Learning Operations (MLOps) has emerged…

Cryptography and Security · Computer Science 2026-01-28 Raj Patel , Himanshu Tripathi , Jasper Stone , Noorbakhsh Amiri Golilarz , Sudip Mittal , Shahram Rahimi , Vini Chaudhary

Pre-trained large models attract widespread attention in recent years, but they face challenges in applications that require high interpretability or have limited resources, such as physical sensing, medical imaging, and bioinformatics.…

Machine Learning · Computer Science 2025-01-24 Chaoqing Tang , Huanze Zhuang , Guiyun Tian , Zhenli Zeng , Yi Ding , Wenzhong Liu , Xiang Bai

Machine learning potentials have emerged as a means to enhance the accuracy of biomolecular simulations. However, their application is constrained by the significant computational cost arising from the vast number of parameters compared to…

Machine Learning (ML) in low-data settings remains an underappreciated yet crucial problem. Hence, data augmentation methods to increase the sample size of datasets needed for ML are key to unlocking the transformative potential of ML in…

Machine Learning · Computer Science 2024-07-02 Nabeel Seedat , Nicolas Huynh , Boris van Breugel , Mihaela van der Schaar

Today, machine learning (ML) is widely used in industry to provide the core functionality of production systems. However, it is practically always used in production systems as part of a larger end-to-end software system that is made up of…

Software Engineering · Computer Science 2022-11-28 Ayan Chatterjee , Bestoun S. Ahmed , Erik Hallin , Anton Engman