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

Over the past 40 years, the discovery and development of therapeutic antibodies to treat disease has become common practice. However, as therapeutic antibody constructs are becoming more sophisticated (e.g., multi-specifics), conventional…

Large language models (LLMs) have become increasingly capable, but their development often requires substantial computational resources. While model merging has emerged as a cost-effective promising approach for creating new models by…

With the recent rapid progress in the machine-learning (ML), there have emerged a new approach using the ML methods to the exchange-correlation functional of density functional theory. In this chapter, we review how the ML tools are used…

Machine learning is poised as a very powerful tool that can drastically improve our ability to carry out scientific research. However, many issues need to be addressed before this becomes a reality. This article focuses on one particular…

Physics-constrained machine learning (PCML) combines physical models with data-driven approaches to improve reliability, generalizability, and interpretability. Although PCML has shown significant benefits in diverse scientific and…

Machine learning (ML) methods are being used in almost every conceivable area of electronic structure theory and molecular simulation. In particular, ML has become firmly established in the construction of high-dimensional interatomic…

Increasing availability of machine learning (ML) frameworks and tools, as well as their promise to improve solutions to data-driven decision problems, has resulted in popularity of using ML techniques in software systems. However,…

Manifold learning (ML) aims to seek low-dimensional embedding from high-dimensional data. The problem is challenging on real-world datasets, especially with under-sampling data, and we find that previous methods perform poorly in this case.…

The exponential growth of internet connected systems has generated numerous challenges, such as spectrum shortage issues, which require efficient spectrum sharing (SS) solutions. Complicated and dynamic SS systems can be exposed to…

Context. Machine-Learning (ML) solves problems by learning patterns from data, with limited or no human guidance. In Astronomy, it is mainly applied to large observational datasets, e.g. for morphological galaxy classification. Aims. We…

We address the fundamental question of how to optimally probe a scene with electromagnetic (EM) radiation to yield a maximum amount of information relevant to a particular task. Machine learning (ML) techniques have emerged as powerful…

Objectives: Machine learning (ML) has the potential to facilitate "continual learning" in medicine, in which an ML system continues to evolve in response to exposure to new data over time, even after being deployed in a clinical setting. In…

Machine learning (ML) has been well applied to studying equilibrium phase transition models, by accurately predicating critical thresholds and some critical exponents. Difficulty will be raised, however, for integrating ML into…

Molecular dynamics (MD) simulations are used in biochemistry, physics, and other fields to study the motions, thermodynamic properties, and the interactions between molecules. Computational limitations and the complexity of these problems,…

Deep Metric Learning (DML) approaches learn to represent inputs to a lower-dimensional latent space such that the distance between representations in this space corresponds with a predefined notion of similarity. This paper investigates how…

We aim to conduct a systematic mapping in the area of testing ML programs. We identify, analyze and classify the existing literature to provide an overview of the area. We followed well-established guidelines of systematic mapping to…

Machine Learning (ML) has become a ubiquitous tool for predicting and classifying data and has found application in several problem domains, including Software Development (SD). This paper reviews the literature between 2000 and 2019 on the…

The universal mathematical form of machine-learning potentials (MLPs) shifts the core of development of interatomic potentials to collecting proper training data. Ideally, the training set should encompass diverse local atomic environments…

Recent advancements in Multimodal Large Language Models (MLLMs) have significantly enhanced performance on 2D visual tasks. However, improving their spatial intelligence remains a challenge. Existing 3D MLLMs always rely on additional 3D or…

The escalating scale of Large Language Models (LLMs) necessitates efficient adaptation techniques. Model merging has gained prominence for its efficiency and controllability. However, existing merging techniques typically serve as post-hoc…