Related papers: Coarse-grained spectral projection (CGSP): a deep …
We introduce a generalized machine learning framework to probabilistically parameterize upper-scale models in the form of nonlinear PDEs consistent with a continuum theory, based on coarse-grained atomistic simulation data of mechanical…
Coarse-grained simulations of conjugated polymers have become a popular way of investigating the device physics of organic photovoltaics. While UV-Vis spectroscopy remains one of key experimental methods for the interrogation of these…
Coarse-grained models are a core computational tool in theoretical chemistry and biophysics. A judicious choice of a coarse-grained model can yield physical insight by isolating the essential degrees of freedom that dictate the…
We introduce the convolutional spectral kernel (CSK), a novel family of non-stationary, nonparametric covariance kernels for Gaussian process (GP) models, derived from the convolution between two imaginary radial basis functions. We present…
This paper presents a new variable selection approach integrated with Gaussian process (GP) regression. We consider a sparse projection of input variables and a general stationary covariance model that depends on the Euclidean distance…
Neural networks are a promising tool for simulating quantum many body systems. Recently, it has been shown that neural network-based models describe quantum many body systems more accurately when they are constrained to have the correct…
Coarse-grained molecular dynamics (CGMD) is a technique developed as a concurrent multiscale model that couples conventional molecular dynamics (MD) to a more coarse-grained description of the periphery. The coarse-grained regions are…
Quantum Signal Processing (QSP) is a technique that can be used to implement a polynomial transformation $P(x)$ applied to the eigenvalues of a unitary $U$, essentially implementing the operation $P(U)$, provided that $P$ satisfies some…
Continuous-variable (CV) quantum computing is a promising candidate for quantum computation because it can, even with one mode, utilize infinite-dimensional Hilbert spaces and can efficiently handle continuous values. Although photonic…
In this paper, we consider the computational protein design (CPD) problem, which is usually modeled as 0/1 programming and is extremely challenging due to its combinatorial properties. As a quadratic semi-assignment problem (QSAP), the CPD…
Spectral-based subspace clustering methods have proved successful in many challenging applications such as gene sequencing, image recognition, and motion segmentation. In this work, we first propose a novel spectral-based subspace…
Due to the wide range of timescales that are present in macromolecular systems, hierarchical multiscale strategies are necessary for their computational study. Coarse-graining (CG) allows to establish a link between different system…
The explosion of massive urban data recently has provided us with a valuable opportunity to gain deeper insights into urban regions and the daily lives of residents. Urban region representation learning emerges as a crucial realm for…
We propose a data-driven, coarse-graining formulation in the context of equilibrium statistical mechanics. In contrast to existing techniques which are based on a fine-to-coarse map, we adopt the opposite strategy by prescribing a…
Quantum Graph Neural Networks (QGNNs) offer a promising approach to combining quantum computing with graph-structured data processing. While classical Graph Neural Networks (GNNs) are scalable and robust, existing QGNNs often lack…
The existing contrastive learning methods mainly focus on single-grained representation learning, e.g., part-level, object-level or scene-level ones, thus inevitably neglecting the transferability of representations on other granularity…
We introduce a straightforward numerical coarse-graining scheme to estimate quantum states for a set of noisy measurement outcomes, which are difficult to calibrate, that is based solely on the measurement data collected from these…
Convolutional Neural Networks (CNNs) are pivotal in computer vision and Big Data analytics but demand significant computational resources when trained on large-scale datasets. Conventional training via back-propagation (BP) with losses like…
An algorithm for simulation of quantum many-body dynamics having su(2) spectrum-generating algebra is developed. The algorithm is based on the idea of dynamical coarse-graining. The original unitary dynamics of the target observables, the…
Coarse Grid Projection (CGP) methodology is used to accelerate the computations of sets of decoupled nonlinear evolutionary and linear static equations. In CGP, the linear equations are solved on a coarsened mesh compared to the nonlinear…