Related papers: Transferability and interpretability of vibrationa…
Spherical harmonics provide a smooth, orthogonal, and symmetry-adapted basis to expand functions on a sphere, and they are used routinely in physical and theoretical chemistry as well as in different fields of science and technology, from…
This study focuses on the novel application of a normalizing flow as a method of domain adaptation. Normalizing flows offer a way to transform data points between two different distributions. The present study investigates a method of…
Fourier transforms are ubiquitous mathematical tools in basic and applied sciences. We here report classical and quantum optical realizations of the discrete fractional Fourier transform, a generalization of the Fourier transform. In the…
We present a computational framework for efficient learning, sampling, and distribution of general Bayesian posterior distributions. The framework leverages a machine learning approach for the construction of normalizing flows for the…
Recent work shows that path gradient estimators for normalizing flows have lower variance compared to standard estimators for variational inference, resulting in improved training. However, they are often prohibitively more expensive from a…
We propose a novel computational strategy to study the glass transition of molecular fluids. Our approach combines the construction of simple yet realistic models with the development of Monte Carlo algorithms to accelerate equilibration…
We present a general, numerically motivated approach to the construction of symmetry adapted basis functions for solving ro-vibrational Schr\"{o}dinger equations. The approach is based on the property of the Hamiltonian operator to commute…
Variational inference relies on flexible approximate posterior distributions. Normalizing flows provide a general recipe to construct flexible variational posteriors. We introduce Sylvester normalizing flows, which can be seen as a…
Many stochastic processes in the physical and biological sciences can be modelled as Brownian dynamics with multiplicative noise. However, numerical integrators for these processes can lose accuracy or even fail to converge when the…
The study of electronic transitions within a molecule connected to the absorption or emission of light is a common task in the process of the design of new materials. The transitions are complex quantum mechanical processes and a detailed…
Normalizing flows are a popular class of models for approximating probability distributions. However, their invertible nature limits their ability to model target distributions whose support have a complex topological structure, such as…
Normalizing flows are a class of probabilistic generative models which allow for both fast density computation and efficient sampling and are effective at modelling complex distributions like images. A drawback among current methods is…
The process of protons transport in molecular water chains is of fundamental interest for many biological systems. Although many features of such systems can be analyzed using large-scale computational modeling, other features are better…
Normalizing flows are a powerful technique for obtaining reparameterizable samples from complex multimodal distributions. Unfortunately current approaches fall short when the underlying space has a non trivial topology, and are only…
Normalizing flows are a powerful technique for obtaining reparameterizable samples from complex multimodal distributions. Unfortunately, current approaches are only available for the most basic geometries and fall short when the underlying…
A number of new closed-form fundamental solutions for the generalized unsteady Oseen and Stokes flows associated with arbitrary time-dependent translational and rotational motions have been developed. These solutions are decomposed into two…
We present an alternative to reweighting techniques for modifying distributions to account for a desired change in an underlying conditional distribution, as is often needed to correct for mis-modelling in a simulated sample. We employ…
We present a theoretical and numerical study on the motion of isotropic helicoids in complex flows. These are particles whose motion is invariant under rotations but not under mirror reflections of the particle. This is the simplest, yet…
This work develops a framework to apply normalizing-flow transformations of field configurations for all-orders Quantum Electrodynamics (QED) corrections in lattice field theory. This opens a new possibility to determine all-order…
Adaptive Molecular Resolution approaches in Molecular Dynamics are becoming relevant tools for the analysis of molecular liquids characterized by the interplay of different physical scales. The essential difference among these methods is in…