相关论文: Quantum Active Learning for Structural Determinati…

The meeting of artificial intelligence (AI) and quantum computing is already a reality; quantum machine learning (QML) promises the design of better regression models. In this work, we extend our previous studies of materials discovery…

Quantum chemical simulations can be greatly accelerated by constructing machine learning potentials, which is often done using active learning (AL). The usefulness of the constructed potentials is often limited by the high effort required…

Training a quantum machine learning model generally requires a large labeled dataset, which incurs high labeling and computational costs. To reduce such costs, a selective training strategy, called active learning (AL), chooses only a…

Quantum machine learning, as an extension of classical machine learning that harnesses quantum mechanics, facilitates effiient learning from data encoded in quantum states. Training a quantum neural network typically demands a substantial…

Quantum process tomography (QPT) is a fundamental tool for fully characterizing quantum systems. It relies on querying a set of quantum states as input to the quantum process. Previous QPT methods typically employ a straightforward strategy…

Active learning (AL) is a machine learning algorithm that can achieve greater accuracy with fewer labeled training instances, for having the ability to ask oracles to label the most valuable unlabeled data chosen iteratively and…

Predicting and enhancing inherent properties based on molecular structures is paramount to design tasks in medicine, materials science, and environmental management. Most of the current machine learning and deep learning approaches have…

Accuracy of molecular dynamics simulations depends crucially on the interatomic potential used to generate forces. The gold standard would be first-principles quantum mechanics (QM) calculations, but these become prohibitively expensive at…

As vast databases of chemical identities become increasingly available, the challenge shifts to how we effectively explore and leverage these resources to study molecular properties. This paper presents an active learning approach for…

Motivation: Ab initio protein docking represents a major challenge for optimizing a noisy and costly "black box"-like function in a high-dimensional space. Despite progress in this field, there is no docking method available for rigorous…

Active learning (AL) is an effective approach to select the most informative samples to label so as to reduce the annotation cost. Existing AL methods typically work under the closed-set assumption, i.e., all classes existing in the…

Deep learning (DL) is revolutionizing the scientific computing community. To reduce the data gap, active learning has been identified as a promising solution for DL in the scientific computing community. However, the deep active learning…

The next generation of advanced materials is tending toward increasingly complex compositions. Synthesizing precise composition is time-consuming and becomes exponentially demanding with increasing compositional complexity. An experienced…

In this work, we provide a survey of active learning (AL) for its applications in natural language processing (NLP). In addition to a fine-grained categorization of query strategies, we also investigate several other important aspects of…

The development of accurate and transferable machine learning (ML) potentials for predicting molecular energetics is a challenging task. The process of data generation to train such ML potentials is a task neither well understood nor…

In recent years, deep learning has become a breakthrough technique in assisting medical image diagnosis. Supervised learning using convolutional neural networks (CNN) provides state-of-the-art performance and has served as a benchmark for…

Although achieving promising performance, recent analyses show that current generative large language models (LLMs) may still capture dataset biases and utilize them for generation, leading to poor generalizability and harmfulness of LLMs.…

Active Learning (AL) is increasingly important in a broad range of applications. Two main AL principles to obtain accurate classification with few labeled data are refinement of the current decision boundary and exploration of poorly…

Active learning (AL) has shown promise for being a particularly data-efficient machine learning approach. Yet, its performance depends on the application and it is not clear when AL practitioners can expect computational savings. Here, we…

The rapid advancement of quantum computing (QC) and machine learning (ML) has given rise to the burgeoning field of quantum machine learning (QML), aiming to capitalize on the strengths of quantum computing to propel ML forward. Despite its…