相关论文: Active Learning for Machine Learning Driven Molecu…

Foundation models for vision have transformed visual recognition with powerful pretrained representations and strong zero-shot capabilities, yet their potential for data-efficient learning remains largely untapped. Active Learning (AL) aims…

The simulation of large-scale systems with complex electron interactions remains one of the greatest challenges for the atomistic modeling of materials. Although classical force fields often fail to describe the coupling between electronic…

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…

Graph neural networks (GNNs) have emerged as powerful surrogates for mesh-based computational fluid dynamics (CFD), but training them on high-resolution unstructured meshes with hundreds of thousands of nodes remains prohibitively…

We introduce a machine-learning framework termed coarse-grained all-atom force field (CGAA-FF), which incorporates coarse-grained message passing within an all-atom force field using equivariant nature of graph models. The CGAA-FF model…

Data-driven modeling approaches can produce fast surrogates to study large-scale physics problems. Among them, graph neural networks (GNNs) that operate on mesh-based data are desirable because they possess inductive biases that promote…

One of the major challenges in training deep architectures for predictive tasks is the scarcity and cost of labeled training data. Active Learning (AL) is one way of addressing this challenge. In stream-based AL, observations are…

Imaging in clinical routine is subject to changing scanner protocols, hardware, or policies in a typically heterogeneous set of acquisition hardware. Accuracy and reliability of deep learning models suffer from those changes as data and…

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…

Discovery of the molecular candidates for applications in drug targets, biomolecular systems, catalysts, photovoltaics, organic electronics, and batteries, necessitates development of machine learning algorithms capable of rapid exploration…

Recent advances in machine-learning interatomic potentials have enabled the efficient modeling of complex atomistic systems with an accuracy that is comparable to that of conventional quantum mechanics based methods. At the same time, the…

A generalized understanding of protein dynamics is an unsolved scientific problem, the solution of which is critical to the interpretation of the structure-function relationships that govern essential biological processes. Here, we approach…

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…

Active learning (AL) is a promising ML paradigm that has the potential to parse through large unlabeled data and help reduce annotation cost in domains where labeling data can be prohibitive. Recently proposed neural network based AL…

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…

We propose a novel Active Learning framework capable to train effectively a convolutional neural network for semantic segmentation of medical imaging, with a limited amount of training labeled data. Our contribution is a practical…

Active learning (AL) aims to improve model performance within a fixed labeling budget by choosing the most informative data points to label. Existing AL focuses on the single-domain setting, where all data come from the same domain (e.g.,…

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…

Machine learning potentials (MLPs) achieve near first-principles accuracy but often fail for atomic environments outside the training distribution. Active learning can mitigate this limitation; however, its application to large-scale…

Recent state-of-the-art active learning methods have mostly leveraged Generative Adversarial Networks (GAN) for sample acquisition; however, GAN is usually known to suffer from instability and sensitivity to hyper-parameters. In contrast to…