相关论文: Multi-Fidelity Active Learning with GFlowNets

Physics-informed neural networks have emerged as an alternative method for solving partial differential equations. However, for complex problems, the training of such networks can still require high-fidelity data which can be expensive to…

In the era of data-driven intelligence, the paradox of data abundance and annotation scarcity has emerged as a critical bottleneck in the advancement of machine learning. This paper gives a detailed overview of Active Learning (AL), which…

Generative Flow Networks (GFlowNets) have recently emerged as a suitable framework for generating diverse and high-quality molecular structures by learning from rewards treated as unnormalized distributions. Previous works in this framework…

Bayesian optimization (BO) is a popular framework to optimize black-box functions. In many applications, the objective function can be evaluated at multiple fidelities to enable a trade-off between the cost and accuracy. To reduce the…

Autonomous physical science is revolutionizing materials science. In these systems, machine learning controls experiment design, execution, and analysis in a closed loop. Active learning, the machine learning field of optimal experiment…

Atomistic or ab-initio molecular dynamics simulations are widely used to predict thermodynamics and kinetics and relate them to molecular structure. A common approach to go beyond the time- and length-scales accessible with such…

Deep learning models, including Convolutional Neural Networks (CNNs) and Vision Transformers (ViTs), have achieved state-of-the-art performance on various computer vision tasks such as object classification, detection, segmentation,…

Active learning (AL) can drastically accelerate materials discovery; its power has been shown in various classes of materials and target properties. Prior efforts have used machine learning models for the optimal selection of physical…

Note: This paper describes an older version of DeepLIFT. See https://arxiv.org/abs/1704.02685 for the newer version. Original abstract follows: The purported "black box" nature of neural networks is a barrier to adoption in applications…

In machine learning, the term active learning regroups techniques that aim at selecting the most useful data to label from a large pool of unlabelled examples. While supervised deep learning techniques have shown to be increasingly…

In the pursuit of accurate experimental and computational data while minimizing effort, there is a constant need for high-fidelity results. However, achieving such results often requires significant computational resources. To address this…

Deep learning techniques are rapidly advanced recently, and becoming a necessity component for widespread systems. However, the inference process of deep learning is black-box, and not very suitable to safety-critical systems which must…

A computational workflow, also known as workflow, consists of tasks that are executed in a certain order to attain a specific computational campaign. Computational workflows are commonly employed in science domains, such as physics,…

The objective of active level set estimation for a black-box function is to precisely identify regions where the function values exceed or fall below a specified threshold by iteratively performing function evaluations to gather more…

As deep learning applications become more prevalent, the need for extensive training examples raises concerns for sensitive, personal, or proprietary data. To overcome this, Federated Learning (FL) enables collaborative model training…

Traditional methods for black box optimization require a considerable number of evaluations which can be time consuming, unpractical, and often unfeasible for many engineering applications that rely on accurate representations and expensive…

Reconstructing high-fidelity fluid flow fields from sparse sensor measurements is vital for many science and engineering applications but remains challenging because of dimensional disparities between state and observational spaces. Due to…

Generative AI poses both opportunities and risks for solving inverse design problems in the sciences. Generative tools provide the ability to expand and refine a search space autonomously, but do so at the cost of exploring low-quality…

An important long-term goal in machine learning systems is to build learning agents that, like humans, can learn many tasks over their lifetime, and moreover use information from these tasks to improve their ability to do so efficiently. In…

Fourier Neural Operator (FNO) is a popular operator learning framework. It not only achieves the state-of-the-art performance in many tasks, but also is efficient in training and prediction. However, collecting training data for the FNO can…