Related papers: Data-Efficient Multidimensional Free Energy Estima…

Although the sparse multinomial logistic regression (SMLR) has provided a useful tool for sparse classification, it suffers from inefficacy in dealing with high dimensional features and manually set initial regressor values. This has…

In this work we design and analyze a free energy satisfying finite difference method for solving Poisson-Nernst-Planck equations in a bounded domain. The algorithm is of second order in space, with numerical solutions satisfying all three…

We present an efficient method for the calculation of free energy landscapes. Our approach involves a history dependent bias potential which is evaluated on a grid. The corresponding free energy landscape is constructed via a histogram…

EASAL (Efficient Atlasing and Sampling of Assembly Landscapes) is a geometric method for sampling and computing integrals over the potential energy landscape of small molecular assemblies. EASAL's efficiency arises from the fact that small…

Data-driven methods keep increasing their popularity in engineering applications, given the developments in data analysis techniques. Some of these approaches, such as Field Inversion Machine Learning (FIML), suggest correcting low-fidelity…

In high-dimensional prediction settings, it remains challenging to reliably estimate the test performance. To address this challenge, a novel performance estimation framework is presented. This framework, called Learn2Evaluate, is based on…

We propose a method for efficient simulations in extended ensembles, useful, e.g., for the study of problems with complex energy landscapes and for free energy calculations. The main difficulty in such simulations is the estimation of the a…

Meshfree simulation methods are emerging as compelling alternatives to conventional mesh-based approaches, particularly in the fields of Computational Fluid Dynamics (CFD) and continuum mechanics. In this publication, we provide a…

Large-scale web-crawled datasets contain noise, bias, and irrelevant information, necessitating data selection techniques. Existing methods depend on hand-crafted heuristics, downstream datasets, or require expensive influence-based…

We consider the problem of reconstructing a signal from multi-layered (possibly) non-linear measurements. Using non-rigorous but standard methods from statistical physics we present the Multi-Layer Approximate Message Passing (ML-AMP)…

Tree ensembles, including boosting methods, are highly effective and widely used for tabular data. However, large ensembles lack interpretability and require longer inference times. We introduce a method to prune a tree ensemble into a…

We describe the development of machine-learned potentials of atmospheric gases with flexible monomers for molecular simulations. A recently suggested permutationally invariant polynomial neural network (PIP-NN) approach is utilized to…

Improving sample efficiency is central to Reinforcement Learning (RL), especially in environments where the rewards are sparse. Some recent approaches have proposed to specify reward functions as manually designed or learned reward…

Training advanced machine learning models demands massive datasets, resulting in prohibitive computational costs. To address this challenge, data pruning techniques identify and remove redundant training samples while preserving model…

Particle-mesh simulations trade small-scale accuracy for speed compared to traditional, computationally expensive N-body codes in cosmological simulations. In this work, we show how a data-driven model could be used to learn an effective…

Recently, lots of deep networks are proposed to improve the quality of predicted super-resolution (SR) images, due to its widespread use in several image-based fields. However, with these networks being constructed deeper and deeper, they…

Applying reinforcement learning (RL) to real-world applications requires addressing a trade-off between asymptotic performance, sample efficiency, and inference time. In this work, we demonstrate how to address this triple challenge by…

A promising method for calculating free energy differences Delta F is to generate non-equilibrium data via ``fast-growth'' simulations or experiments -- and then use Jarzynski's equality. However, a difficulty with using Jarzynski's…

Energy landscapes provide a conceptual framework for structure prediction, and a detailed understanding of their topological features is necessary to develop efficient methods for their exploration. The ability to visualise these surfaces…

We develop a combined machine learning (ML) and quantum mechanics approach that enables data-efficient reconstruction of flexible molecular force fields from high-level ab initio calculations, through the consideration of fundamental…