相关论文: Enhanced Sampling with Machine Learning: A Review

The theoretical analysis of many problems in physics, astronomy and applied mathematics requires an efficient numerical exploration of multimodal parameter spaces that exhibit broken ergodicity. Monte Carlo methods are widely used to deal…

The uptake of machine learning (ML) approaches in the social and health sciences has been rather slow, and research using ML for social and health research questions remains fragmented. This may be due to the separate development of…

Machine learning (ML) methods can expand our ability to construct, and draw insight from large datasets. Despite the increasing volume of planetary observations, our field has seen few applications of ML in comparison to other sciences. To…

Machine learning (ML) has emerged into formidable force for identifying hidden but pertinent patterns within a given data set with the objective of subsequent generation of automated predictive behavior. In the recent years, it is safe to…

Mass spectrometry is a widely used method to study molecules and processes in medicine, life sciences, chemistry, catalysis, and industrial product quality control, among many other applications. One of the main features of some mass…

We develop a combined machine learning (ML) and quantum mechanics approach that enables data-efficient reconstruction of flexible molecular force fields from high-level ab initio calculations, through the consideration of fundamental…

Over the last decade, the long-running endeavour to automate high-level processes in machine learning (ML) has risen to mainstream prominence, stimulated by advances in optimisation techniques and their impact on selecting ML…

Machine learning (ML) has been pervasively researched nowadays and it has been applied in many aspects of real life. Nevertheless, issues of model and data still accompany the development of ML. For instance, training of traditional ML…

Rapid advancements in machine learning (ML) are transforming materials science by significantly speeding up material property calculations. However, the proliferation of ML approaches has made it challenging for scientists to keep up with…

Molecular simulations are playing an ever increasing role, finding applications in fields as varied as physics, chemistry, biology and material science. However, many phenomena of interest take place on time scales that are out of reach of…

In recent years, machine learning (ML) techniques have emerged as powerful tools for studying many-body complex systems, and encompassing phase transitions in various domains of physics. This mini review provides a concise yet comprehensive…

Recent advancements in quantum computing (QC) and machine learning (ML) have fueled significant research efforts aimed at integrating these two transformative technologies. Quantum machine learning (QML), an emerging interdisciplinary…

In this survey, we discuss the challenges of executing scientific workflows as well as existing Machine Learning (ML) techniques to alleviate those challenges. We provide the context and motivation for applying ML to each step of the…

Deep Metric Learning (DML) is arguably one of the most influential lines of research for learning visual similarities with many proposed approaches every year. Although the field benefits from the rapid progress, the divergence in training…

Automated data augmentation, which aims at engineering augmentation policy automatically, recently draw a growing research interest. Many previous auto-augmentation methods utilized a Density Matching strategy by evaluating policies in…

Progress within physical oceanography has been concurrent with the increasing sophistication of tools available for its study. The incorporation of machine learning (ML) techniques offers exciting possibilities for advancing the capacity…

In the rapidly advancing field of multi-modal machine learning (MMML), the convergence of multiple data modalities has the potential to reshape various applications. This paper presents a comprehensive overview of the current state,…

While machine learning (ML) systems have produced great advances in several domains, their use in support of complex cooperative work remains a research challenge. A particularly challenging setting, and one that may benefit from ML support…

Multi-label learning is a rapidly growing research area that aims to predict multiple labels from a single input data point. In the era of big data, tasks involving multi-label classification (MLC) or ranking present significant and…

In this review, we highlight recent developments in the application of machine learning for molecular modeling and simulation. After giving a brief overview of the foundations, components, and workflow of a typical supervised learning…