Centre Inria de l'Université Grenoble Alpes

Coupling Quantum Mechanical Modeling and Molecular Dynamics on Heterogeneous Supercomputers for Studying Distal Mutation Effects on Drug Binding in HIV-1

Abstract Predicting how protein mutations affect drug binding remains a major challenge, particularly when the mutations are distal from the binding site. In this study, we introduce a coupled simulation workflow that combines classical molecular dynamics (MD) with high-throughpu...

Advancing conflict research and response through satellite-derived data

Abstract With armed conflicts at a historic high and attacks on civilians rising 1 , understanding the evolving nature of conflict is a critical research priority. The current paradigm in conflict research relies heavily on text-based data, using fatalities as the primary—and oft...

A Frank-Wolfe-based primal heuristic for quadratic mixed-integer optimization

Abstract We propose a primal heuristic for quadratic mixed-integer problems. Our method extends the Boscia framework – originally a mixed-integer convex solver leveraging a Frank-Wolfe-based branch-and-bound approach – to address nonconvex quadratic objective functions and constr...

Active learning strategies for the estimation of a feasible set defined from a vector output black-box simulator

Many industrial problems require the use of black-box numerical simulators, for which it is essential to determine the set of so-called feasible input parameters. A set of parameters is feasible if the output of the code on these parameters satisfies given constraints, for exampl...

International Advisory Committee Certificate-Luciana Carattori

Dr.Luciana Carattori made a valuable contribution as a Member of the International Advisory Committee, for AgriTech-One 2026 Conference, organized by Scientiae-Naturalis.org, providing expert advice and guidance on the planning and implementation of the 3rd AgriTech-One Scientifi...

International Advisory Committee Certificate-En-Bing Lin

Dr. En-Bing Lin, made a valuable contribution as a Member of the International Advisory Committee, for AgriTech-One 2026 Conference, organized by Scientiae-Naturalis.org, providing expert advice and guidance on the planning and implementation of the 3rd AgriTech-One Scientific Co...

International Advisory Committee Certificate-Dong-Her Shih

Dr. Shih, Dong-Her, made a valuable contribution as a Member of the International Advisory Committee, for AgriTech-One 2026 Conference, organized by Scientiae-Naturalis.org, providing expert advice and guidance on the planning and implementation of the 3rd AgriTech-One Scientific...

International Advisory Committee Certificate-Luciana Carattori

Dr.Luciana Carattori made a valuable contribution as a Member of the International Advisory Committee, for AgriTech-One 2026 Conference, organized by Scientiae-Naturalis.org, providing expert advice and guidance on the planning and implementation of the 3rd AgriTech-One Scientifi...

International Advisory Committee Certificate-Liane Schalatek

Dr. Liane Schalatek made a valuable contribution as a Member of the International Advisory Committee, for AgriTech-One 2026 Conference, organized by Scientiae-Naturalis.org, providing expert advice and guidance on the planning and implementation of the 3rd AgriTech-One Scientific...

International Advisory Committee Certificate-Liane Schalatek

Dr. Liane Schalatek made a valuable contribution as a Member of the International Advisory Committee, for AgriTech-One 2026 Conference, organized by Scientiae-Naturalis.org, providing expert advice and guidance on the planning and implementation of the 3rd AgriTech-One Scientific...

International Advisory Committee Certificate-Dong-Her Shih

Dr. Shih, Dong-Her, made a valuable contribution as a Member of the International Advisory Committee, for AgriTech-One 2026 Conference, organized by Scientiae-Naturalis.org, providing expert advice and guidance on the planning and implementation of the 3rd AgriTech-One Scientific...

International Advisory Committee Certificate-Khin Mar Yee

Dr. Khin Mar Yee made a valuable contribution as a Member of the International Advisory Committee, for AgriTech-One 2026 Conference, organized by Scientiae-Naturalis.org, providing expert advice and guidance on the planning and implementation of the 3rd AgriTech-One Scientific Co...