Related papers: Learned Mappings for Targeted Free Energy Perturba…

Data inconsistency leads to a slow training process when deep neural networks are used for the inverse design of photonic devices, an issue that arises from the fundamental property of non-uniqueness in all inverse scattering problems. Here…

A generalization of the free energy perturbation identity is derived, and a computational strategy based on this result is presented. A simple example illustrates the efficiency gains that can be achieved with this method.

Hyperparameter optimization is both a practical issue and an interesting theoretical problem in training of deep architectures. Despite many recent advances the most commonly used methods almost universally involve training multiple and…

Modern communication systems rely on accurate channel estimation to achieve efficient and reliable transmission of information. As the communication channel response is highly related to the user's location, one can use a neural network to…

In this work we explore the application of deep neural networks to the optimization of atomic layer deposition processes based on thickness values obtained at different points of an ALD reactor. We introduce a dataset designed to train…

A new framework of thermodynamic modeling is proposed by introducing the concept of differentiable programming, where all the thermodynamic observables including both thermochemical quantities and phase equilibria can be differentiated with…

In traditional topology optimization, the computing time required to iteratively update the material distribution within a design domain strongly depends on the complexity or size of the problem, limiting its application in real engineering…

Although much progress has been made towards robust deep learning, a significant gap in robustness remains between real-world perturbations and more narrowly defined sets typically studied in adversarial defenses. In this paper, we aim to…

Thomson scattering (TS) diagnostics provide reliable, minimally perturbative measurements of fundamental plasma parameters, such as electron density ($n_e$) and electron temperature ($T_e$). Deep neural networks can provide accurate…

This report presents the application of polynomial regression for estimating free energy differences using thermodynamic integration. We employ linear regression to construct a polynomial that optimally fits the thermodynamic integration…

We propose model-plant mismatch learning offset-free model predictive control (MPC), which learns and applies the intrinsic model-plant mismatch, to effectively exploit the advantages of model-based and data-driven control strategies and…

Free energies are fundamental quantities governing phase behavior and thermodynamic stability in polymer systems, yet their accurate computation often requires extensive simulations and post-processing techniques such as the Bennett…

We show that the error achievable using physics-informed neural networks for solving systems of differential equations can be substantially reduced when these networks are trained using meta-learned optimization methods rather than to using…

In distributed and federated learning, heterogeneity across data sources remains a major obstacle to effective model aggregation and convergence. We focus on feature heterogeneity and introduce energy distance as a sensitive measure for…

Machine learning techniques are being increasingly used as flexible non-linear fitting and prediction tools in the physical sciences. Fitting functions that exhibit multiple solutions as local minima can be analysed in terms of the…

Deep learning models are yielding increasingly better performances thanks to multiple factors. To be successful, model may have large number of parameters or complex architectures and be trained on large dataset. This leads to large…

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…

Free energy landscapes encode the kinetics, intermediates, and transition states that govern molecular processes and are thus a key target of single biomolecule research. Typical approaches to deriving optimal, error-minimizing,…

We train artificial neural networks to distinguish the geometric phases of a set of bands in 1D photonic crystals. We find that the trained network yields remarkably accurate predictions of the topological phases for 1D photonic crystals,…

Deep neural networks have shown great success in many diverse fields. The training of these networks can take significant amounts of time, compute and energy. As datasets get larger and models become more complex, the exploration of model…