相关论文: Probabilistic Prediction of Material Stability: In…

Traditional methods for solvability region analysis can only have inner approximations with inconclusive conservatism. Machine learning methods have been proposed to approach the real region. In this letter, we propose a deep active…

Learning kinetic systems from data is one of the core challenges in many fields. Identifying stable models is essential for the generalization capabilities of data-driven inference. We introduce a computationally efficient framework, called…

Developing inverse design methods for functional materials with specific properties is critical to advancing fields like renewable energy, catalysis, energy storage, and carbon capture. Generative models based on diffusion principles can…

The goal of active learning is to achieve the same accuracy achievable by passive learning, while using much fewer labels. Exponential savings in terms of label complexity have been proved in very special cases, but fundamental lower bounds…

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 efficiency of active learning (AL) approaches to identify materials with desired properties relies on the knowledge of a few parameters describing the property. However, these parameters are unknown if the property is governed by a high…

Many engineering and scientific workflows rely on expensive black-box evaluations, requiring sequential decisions that must both improve task performance and reduce uncertainty. Bayesian optimization (BO) and Bayesian experimental design…

In large-scale computation of physics problems, one often encounters the problem of determining a multi-dimensional function, which can be time-consuming when computing each point in this multi-dimensional space is already time-demanding.…

We derive and analyze a new, efficient, pool-based active learning algorithm for halfspaces, called ALuMA. Most previous algorithms show exponential improvement in the label complexity assuming that the distribution over the instance space…

We introduce an explorative active learning (AL) algorithm based on Gaussian process regression and marginalized graph kernel (GPR-MGK) to explore chemical space with minimum cost. Using high-throughput molecular dynamics simulation to…

Active Learning (AL) aims to reduce the labeling burden by interactively selecting the most informative samples from a pool of unlabeled data. While there has been extensive research on improving AL query methods in recent years, some…

Active learning aims to reduce labeling costs by selecting only the most informative samples on a dataset. Few existing works have addressed active learning for object detection. Most of these methods are based on multiple models or are…

Predictive materials synthesis is the primary bottleneck in realizing new functional and quantum materials. Strategies for synthesis of promising materials are currently identified by time-consuming trial and error approaches and there are…

A machine-learning strategy for investigating the stability of fluid flow problems is proposed herein. The goal is to provide a simple yet robust methodology to find a nonlinear mapping from the parametric space to an indicator representing…

Active learning is a machine learning method aiming at optimal design for model training. At variance with supervised learning, which labels all samples, active learning provides an improved model by labeling samples with maximal…

We study an online multi-task learning setting, in which instances of related tasks arrive sequentially, and are handled by task-specific online learners. We consider an algorithmic framework to model the relationship of these tasks via a…

A continual learning (CL) algorithm learns from a non-stationary data stream. The non-stationarity is modeled by some schedule that determines how data is presented over time. Most current methods make strong assumptions on the schedule and…

Bayesian estimation approaches, which are capable of combining the information of experimental data from different likelihood functions to achieve high precisions, have been widely used in phase estimation via introducing a controllable…

Growing materials data and data-driven informatics drastically promote the discovery and design of materials. While there are significant advancements in data-driven models, the quality of data resources is less studied despite its huge…

Clinical settings are often characterized by abundant unlabelled data and limited labelled data. This is typically driven by the high burden placed on oracles (e.g., physicians) to provide annotations. One way to mitigate this burden is via…