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

Traditional drug discovery programs are being transformed by the advent of machine learning methods. Among these, Generative AI methods (GM) have gained attention due to their ability to design new molecules and enhance specific properties…

Active learning, an iterative process of selecting the most informative data points for exploration, is crucial for efficient characterization of materials and chemicals property space. Neural networks excel at predicting these properties…

Witnessed the development of deep learning in recent years, increasing number of researches try to adopt deep learning model for medical image analysis. However, the usage of deep learning networks for the pathological image analysis…

When repeated evaluations for varying parameter configurations of a high-fidelity physical model are required, surrogate modeling techniques based on model order reduction are desired. In absence of the governing equations describing the…

Generating labeled training datasets has become a major bottleneck in Machine Learning (ML) pipelines. Active ML aims to address this issue by designing learning algorithms that automatically and adaptively select the most informative…

This work presents a novel framework governing the development of an efficient, accurate, and transferable coarse-grained (CG) model of a polyether material. The proposed framework combines the two fundamentally different classical…

GreenLearning networks (GL) directly learn Green's function in physical space, making them an interpretable model for capturing unknown solution operators of partial differential equations (PDEs). For many PDEs, the corresponding Green's…

Cellulose nanocrystals (CNCs) are a type of cellulose with excellent mechanical performance and other merit attributes. According to previous reports, hydrogen bonds play a pivotal role in the anisotropic structure of the CNC. Understanding…

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…

The scarcity of labelled data makes training Deep Neural Network (DNN) models in bioacoustic applications challenging. In typical bioacoustics applications, manually labelling the required amount of data can be prohibitively expensive. To…

Automatic modulation classification (AMC) is an essential technique for noncooperative spectrum monitoring and intelligent wireless receivers. However, practical AMC models must identify modulation formats from short and noisy I/Q…

Coarse graining techniques play an essential role in accelerating molecular simulations of systems with large length and time scales. Theoretically grounded bottom-up models are appealing due to their thermodynamic consistency with the…

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…

There has been a recent surge of interest in using machine learning to approximate density functional theory (DFT) in materials science. However, many of the most performant models are evaluated on large databases of computed properties of,…

Molecular dynamics simulations are an integral tool for studying the atomistic behavior of materials under diverse conditions. However, they can be computationally demanding in wall-clock time, especially for large systems, which limits the…

Training robust deep learning (DL) systems for disease detection from medical images is challenging due to limited images covering different disease types and severity. The problem is especially acute, where there is a severe class…

Convolutional Neural Networks (CNNs) have proven to be state-of-the-art models for supervised computer vision tasks, such as image classification. However, large labeled data sets are generally needed for the training and validation of such…

The generalization accuracy of machine learning models of potential energy surfaces (PES) and force fields (FF) for large polyatomic molecules can be generally improved either by increasing the number of training points or by improving the…

This paper introduces a cost-efficient active learning (AL) framework for classification, featuring a novel query design called candidate set query. Unlike traditional AL queries requiring the oracle to examine all possible classes, our…

Artificial neural networks typically have a fixed, non-linear activation function at each neuron. We have designed a novel form of piecewise linear activation function that is learned independently for each neuron using gradient descent.…