In recent years, there has been a surge of interest in predicting computed activation barriers, to enable the acceleration of the automated exploration of reaction networks. Consequently, various predictive approaches have emerged, ranging from graph-based ...
Decision-making permeates every aspect of human and societal development, from individuals' daily choices to the complex decisions made by communities and institutions.
Central to effective decision-making is the discipline of optimization, which seeks th ...
Dynamical system (DS) based motion planning offers collision-free motion, with closed-loop reactivity thanks to their analytical expression. It ensures that obstacles are not penetrated by reshaping a nominal DS through matrix modulation, which is construc ...
Robots outside of the fenced factories have to deal with continuously changing environment, this requires fast and flexible modes of control. Planning methods or complex learning models can find optimal paths in complex surroundings, but they are computati ...
Sample efficiency is a fundamental challenge in de novo molecular design. Ideally, molecular generative models should learn to satisfy a desired objective under minimal calls to oracles (computational property predictors). This problem becomes more apparen ...
This directory contains open-source data obtained using a single-bladed H-type vertical-axis wind turbine prototype with individual blade pitching. This data results from the optimisation of the blade's pitching kinematics using a genetic algorithm at two ...
An integer linear program is a problem of the form max{c^T x : Ax=b, x >= 0, x integer}, where A is in Z^(n x m), b in Z^m, and c in Z^n.
Solving an integer linear program is NP-hard in general, but there are several assumptions for which it becomes fixed ...
Graph machine learning offers a powerful framework with natural applications in scientific fields such as chemistry, biology and material sciences.
By representing data as a graph, we encode the prior knowledge that the data is composed of a set of entiti ...
