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The reliability of atomistic simulations depends on the quality of the underlying energy models providing the source of physical information, for instance for the calculation of migration barriers in atomistic Kinetic Monte Carlo…
Deep learning has profoundly impacted domains such as computer vision and natural language processing by uncovering complex patterns in vast datasets. However, the reliance on extensive labeled data poses significant challenges, including…
Active learning seeks to achieve strong performance with fewer training samples. It does this by iteratively asking an oracle to label new selected samples in a human-in-the-loop manner. This technique has gained increasing popularity due…
Continual learning is the sequential learning of different tasks by a machine learning model. Continual learning is known to be hindered by catastrophic interference or forgetting, i.e. rapid unlearning of earlier learned tasks when new…
Deep neural networks (DNNs) have proven to be highly effective in a variety of tasks, making them the go-to method for problems requiring high-level predictive power. Despite this success, the inner workings of DNNs are often not…
Active learning (AL) for multiple target models aims to reduce labeled data querying while effectively training multiple models concurrently. Existing AL algorithms often rely on iterative model training, which can be computationally…
Active Learning (AL) is a user-interactive approach aimed at reducing annotation costs by selecting the most crucial examples to label. Although AL has been extensively studied for image classification tasks, the specific scenario of…
Children possess the ability to learn multiple cognitive tasks sequentially, which is a major challenge toward the long-term goal of artificial general intelligence. Existing continual learning frameworks are usually applicable to Deep…
Inspired by the human brain's ability to adapt to new tasks without erasing prior knowledge, we develop spiking neural networks (SNNs) with dynamic structures for Class Incremental Learning (CIL). Our comparative experiments reveal that…
Predicting the spatial configuration of gas molecules in nanopores of shale formations is crucial for fluid flow forecasting and hydrocarbon reserves estimation. The key challenge in these tight formations is that the majority of the pore…
Neural network potentials (NNPs) offer a fast and accurate alternative to ab-initio methods for molecular dynamics (MD) simulations but are hindered by the high cost of training data from high-fidelity Quantum Mechanics (QM) methods. Our…
Spiking neural networks (SNNs) have emerged as a promising alternative to artificial neural networks (ANNs), offering improved energy efficiency by leveraging sparse and event-driven computation. However, existing hardware implementations…
Active learning (AL) is a powerful sequential optimization approach that has shown great promise in the discovery of new materials. However, a major challenge remains the acquisition of the initial data and the development of workflows to…
Meta-learning often referred to as learning-to-learn is a promising notion raised to mimic human learning by exploiting the knowledge of prior tasks but being able to adapt quickly to novel tasks. A plethora of models has emerged in this…
Recent application of neural networks (NNs) to modeling interatomic interactions has shown the learning machines' encouragingly accurate performance for select elemental and multicomponent systems. In this study, we explore the possibility…
Recent models for image processing are using the Convolutional neural network (CNN) which requires a pixel per pixel analysis of the input image. This method works well. However, it is time-consuming if we have large images. To increase the…
We introduce a Deep Reinforcement Learning (DRL) model for the structure relaxation of crystal materials and compare different types of neural network architectures and reinforcement learning algorithms for this purpose. Experiments are…
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…
To adapt to real-world data streams, continual learning (CL) systems must rapidly learn new concepts while preserving and utilizing prior knowledge. When it comes to adding new information to continually-trained deep neural networks (DNNs),…
The continual learning (CL) paradigm aims to enable neural networks to learn tasks continually in a sequential fashion. The fundamental challenge in this learning paradigm is catastrophic forgetting previously learned tasks when the model…