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We present an open source Python 3 library aimed at practitioners of molecular simulation, especially Monte Carlo simulation. The aims of the library are to facilitate the generation of simulation data for a wide range of problems; and to…
The simulation and parameter optimization of coupled ocean circulation and ecosystem models in three space dimensions is one of the most challenging tasks in numerical climate research. Here we present a scientific toolkit that aims at…
Algorithmic fairness has received considerable attention due to the failures of various predictive AI systems that have been found to be unfairly biased against subgroups of the population. Many approaches have been proposed to mitigate…
Group recommendation aims to recommend tailored items to groups of users, where the key challenge is modeling a consensus that reflects member preferences. Although several existing deep learning models have achieved performance…
In this document, we introduce XCSP3-core, a subset of XCSP3 that allows us to represent constraint satisfaction/optimization problems. The interest of XCSP3-core is multiple: (i) focusing on the most popular frameworks (CSP and COP) and…
This work proposes a novel multi-objective optimization approach that globally finds a representative non-inferior set of solutions, also known as Pareto-optimal solutions, by automatically formulating and solving a sequence of weighted sum…
This work proposes a novel multi-objective optimization approach that globally finds a representative non-inferior set of solutions, also known as Pareto-optimal solutions, by automatically formulating and solving a sequence of weighted sum…
Conic optimization is the minimization of a convex quadratic function subject to conic constraints. We introduce a novel first-order method for conic optimization, named \emph{extrapolated proportional-integral projected gradient method…
ipie is a Python-based auxiliary-field quantum Monte Carlo (AFQMC) package that has undergone substantial improvements since its initial release [J. Chem. Theory Comput., 2023, 19(1): 109-121]. This paper outlines the improved modularity…
This paper presents a general framework for exploiting the representational capacity of neural networks to approximate complex, nonlinear reward functions in the context of solving the inverse reinforcement learning (IRL) problem. We show…
Generalizing both mixed-integer linear optimization and convex optimization, mixed-integer convex optimization possesses broad modeling power but has seen relatively few advances in general-purpose solvers in recent years. In this paper, we…
The weak law of large numbers implies that, under mild assumptions on the source, the Renyi entropy per produced symbol converges (in probability) towards the Shannon entropy rate. This paper quantifies the speed of this convergence for…
Convex optimization problems arise naturally in quantum information theory, often in terms of minimizing a convex function over a convex subset of the space of hermitian matrices. In most cases, finding exact solutions to these problems is…
The library LINPRO which provides solution to the linear inverse problem for data contaminated by a statistical noise is presented. The library makes use of two methods: Maximum Entropy Method and Singular Value Decomposition. As an example…
We report single-cluster Monte Carlo simulations of the Ising model on three-dimensional Poissonian random lattices with up to 128,000 approx. 503 sites which are linked together according to the Voronoi/Delaunay prescription. For each…
Complex systems are characterised by a tight, nontrivial interplay of their constituents, which gives rise to a multi-scale spectrum of emergent properties. In this scenario, it is practically and conceptually difficult to identify those…
In Inverse Optimization (IO), an expert agent solves an optimization problem parametric in an exogenous signal. From a learning perspective, the goal is to learn the expert's cost function given a dataset of signals and corresponding…
We study the roughening transition of an interface in an Ising system on a 3D simple cubic lattice using a finite size scaling method. The particular method has recently been proposed and successfully tested for various solid on solid…
Spingarn's method of partial inverses and the progressive decoupling algorithm address inclusion problems involving the sum of an operator and the normal cone of a linear subspace, known as linkage problems. Despite their success, existing…
Evolutionary model merging enables the creation of high-performing multi-task models but remains computationally prohibitive for consumer hardware. We introduce MERGE$^3$, an efficient framework that makes evolutionary merging feasible on a…