相关论文: Active Learning the Coarse-Grained Energy Landscap…

Efficient sampling of the Boltzmann distribution of molecular systems is a long-standing challenge. Recently, instead of generating long molecular dynamics simulations, generative machine learning methods such as normalizing flows have been…

Models of dense prediction based on traditional Artificial Neural Networks (ANNs) require a lot of energy, especially for image restoration tasks. Currently, neural networks based on the SNN (Spiking Neural Network) framework are beginning…

The brain, as the source of inspiration for Artificial Neural Networks (ANN), is based on a sparse structure. This sparse structure helps the brain to consume less energy, learn easier and generalize patterns better than any other ANN. In…

Simulation techniques based on accurate and efficient representations of potential energy surfaces are urgently needed for the understanding of complex aqueous systems such as solid-liquid interfaces. Here, we present a machine learning…

Optimizing fluid-dynamic performance is an important engineering task. Traditionally, experts design shapes based on empirical estimations and verify them through expensive experiments. This costly process, both in terms of time and space,…

Active learning aims to select the minimum amount of data to train a model that performs similarly to a model trained with the entire dataset. We study the potential of active learning for image segmentation in underwater infrastructure…

Recent advances in machine-learning interatomic potentials have enabled the efficient modeling of complex atomistic systems with an accuracy that is comparable to that of conventional quantum mechanics based methods. At the same time, the…

In this work, we propose an adaptive sparse learning algorithm that can be applied to learn the physical processes and obtain a sparse representation of the solution given a large snapshot space. Assume that there is a rich class of…

Coarse-grained (CG) models provide an effective route to reducing the complexity of molecular simulations (MD), but conventional approaches depend heavily on long all-atom MD trajectories to adequately sample configurational space. This…

Coarse-grained (CG) molecular simulations have become a standard tool to study molecular processes on time- and length-scales inaccessible to all-atom simulations. Parameterizing CG force fields to match all-atom simulations has mainly…

The development of accurate and transferable machine learning (ML) potentials for predicting molecular energetics is a challenging task. The process of data generation to train such ML potentials is a task neither well understood nor…

Machine-learned coarse-grained (CG) models often suffer from noisy training data, limiting their accuracy and transferability. We propose a method to generate low-noise training data based on the potential of mean force by constraining CG…

Convolutional neural networks (CNNs) have been successfully applied to many recognition and learning tasks using a universal recipe; training a deep model on a very large dataset of supervised examples. However, this approach is rather…

Deep subspace clustering has attracted increasing attention in recent years. Almost all the existing works are required to load the whole training data into one batch for learning the self-expressive coefficients in the framework of deep…

Molecular dynamics (MD) simulations are essential for studying complex molecular systems, but their high computational cost limits scalability. Coarse-grained (CG) models reduce this cost by simplifying the system, yet traditional…

We investigate active learning in the context of deep neural network models for change detection and map updating. Active learning is a natural choice for a number of remote sensing tasks, including the detection of local surface changes:…

Coarse-graining (CG) enables molecular dynamics (MD) simulations of larger systems and longer timescales that are otherwise infeasible with atomistic models. Machine learning potentials (MLPs), with their capacity to capture many-body…

Obtaining the atomistic structure and dynamics of disordered condensed phase systems from first principles remains one of the forefront challenges of chemical theory. Here we exploit recent advances in periodic electronic structure to show…

The electron density of a molecule or material has recently received major attention as a target quantity of machine-learning models. A natural choice to construct a model that yields transferable and linear-scaling predictions is to…

Accurate free energy representations are crucial for understanding phase dynamics in materials. We employ a scale-bridging approach to incorporate atomistic information into our free energy model by training a neural network on DFT-informed…