相关论文: Less is more: sampling chemical space with active …

Artificial neural network (ANN) potentials enable the efficient large-scale atomistic modeling of complex materials with near first-principles accuracy. For molecular dynamics simulations, accurate energies and interatomic forces are a…

Computational catalysis is playing an increasingly significant role in the design of catalysts across a wide range of applications. A common task for many computational methods is the need to accurately compute the adsorption energy for an…

Active learning (AL) has emerged as a crucial strategy for reducing the prohibitive costs associated with medical image segmentation. However, standard uncertainty-based AL methods typically focus on maximizing performance metrics, ignoring…

Entity Matching (EM) is a core data cleaning task, aiming to identify different mentions of the same real-world entity. Active learning is one way to address the challenge of scarce labeled data in practice, by dynamically collecting the…

We have developed a neural network potential energy function for use in drug discovery, with chemical element support extended from 41% to 94% of druglike molecules based on ChEMBL. We expand on the work of Smith et al., with their highly…

Active learning (AL) is a principled strategy to reduce annotation cost in data-hungry deep learning. However, existing AL algorithms focus almost exclusively on unimodal data, overlooking the substantial annotation burden in multimodal…

Machine learning (ML) offers considerable promise for the design of new molecules and materials. In real-world applications, the design problem is often domain-specific, and suffers from insufficient data, particularly labeled data, for ML…

Active learning (AL) aims to reduce labeling costs by querying the examples most beneficial for model learning. While the effectiveness of AL for fine-tuning transformer-based pre-trained language models (PLMs) has been demonstrated, it is…

Labeling data can be an expensive task as it is usually performed manually by domain experts. This is cumbersome for deep learning, as it is dependent on large labeled datasets. Active learning (AL) is a paradigm that aims to reduce…

Chemical compound space (CCS), the set of all theoretically conceivable combinations of chemical elements and (meta-)stable geometries that make up matter, is colossal. The first principles based virtual sampling of this space, for example…

Machine Learning (ML) is a common tool to interpret and predict the behavior of distributed computing systems, e.g., to optimize the task distribution between devices. As more and more data is created by Internet of Things (IoT) devices,…

Machine learning models of chemical bioactivity are increasingly used for prioritizing a small number of compounds in virtual screening libraries for experimental follow-up. In these applications, assessing model accuracy by early hit…

Despite the vast body of literature on Active Learning (AL), there is no comprehensive and open benchmark allowing for efficient and simple comparison of proposed samplers. Additionally, the variability in experimental settings across the…

Machine learning (ML) enables the development of interatomic potentials that promise the accuracy of first principles methods while retaining the low cost and parallel efficiency of empirical potentials. While ML potentials traditionally…

We introduce a representation of any atom in any chemical environment for the generation of efficient quantum machine learning (QML) models of common electronic ground-state properties. The representation is based on scaled distribution…

Modern systems that rely on Machine Learning (ML) for predictive modelling, may suffer from the cold-start problem: supervised models work well but, initially, there are no labels, which are costly or slow to obtain. This problem is even…

Several Active Learning (AL) policies require retraining a target model several times in order to identify the most informative samples and rarely offer the option to focus on the acquisition of samples from underrepresented classes. Here…

Active Learning (AL) addresses the crucial challenge of enabling machines to efficiently gather labeled examples through strategic queries. Among the many AL strategies, Uncertainty Sampling (US) stands out as one of the most widely…

Conventional active learning (AL) frameworks aim to reduce the cost of data annotation by actively requesting the labeling for the most informative data points. However, introducing AL to data hungry deep learning algorithms has been a…

Symbolic methods are generally not considered competitive with strong modern learners on realistic supervised tasks. We evaluate Algebraic Machine Learning (AML), a framework that learns through subdirect decomposition of algebraic…