Publication

Generalized convex hull construction for materials discovery

Publications associées (30)

Uncertainty estimation for molecular dynamics and sampling

Michele Ceriotti, Venkat Kapil, Giulio Imbalzano, Edgar Albert Engel, Kevin Rossi, Yongbin Zhuang, Federico Grasselli

Machine-learning models have emerged as a very effective strategy to sidestep time-consuming electronic-structure calculations, enabling accurate simulations of greater size, time scale, and complexity. Given the interpolative nature of these models, the r ...

2021

On the Application of Small-Scale Turbines in Industrial Steam Networks

Jürg Alexander Schiffmann, Ansgar Weickgenannt, François Maréchal, Ivan Daniel Kantor

This study investigates the technical and economic feasibility of replacing throttling valves with smale-scale, oil-free turbomachinery in industrial steam networks. This is done from the perspective of the turbomachine, which has to be integrated into a n ...

2021

Nematic quantum criticality in an Fe-based superconductor revealed by strain-tuning

Joshua Alan Wolfe Straquadine

Quantum criticality may be essential to understanding a wide range of exotic electronic behavior; however, conclusive evidence of quantum critical fluctuations has been elusive in many materials of current interest. An expected characteristic feature of qu ...

American Association for the Advancement of Science2021

A first-order primal-dual method with adaptivity to local smoothness

Volkan Cevher, Maria-Luiza Vladarean

We consider the problem of finding a saddle point for the convex-concave objective

\min_x \max_y f(x) + \langle Ax, y\rangle - g^*(y)

, where

f

is a convex function with locally Lipschitz gradient and

g

is convex and possibly non-smooth. We propose an ...

2021

Integrating advanced discrete choice models in mixed integer linear optimization

Michel Bierlaire, Meritxell Pacheco Paneque, Bernard Gendron

In many transportation systems, a mismatch between the associated design and planning decisions and the demand is typically encountered. A tailored system is not only appealing to operators, which could have a better knowledge of their operational costs, b ...

PERGAMON-ELSEVIER SCIENCE LTD2021

Deep Boltzmann Machines: Rigorous Results at Arbitrary Depth

Emanuele Mingione, Diego Alberici

A class of deep Boltzmann machines is considered in the simplified framework of a quenched system with Gaussian noise and independent entries. The quenched pressure of a K-layers spin glass model is studied allowing interactions only among consecutive laye ...

2021

Characterising Structure and Stability of Materials using Machine Learning

Andrea Anelli

The search of novel materials using in-silico high-throughput screening is emerging as a fundamental step in the pipeline of materials discovery, but its low yields in terms of synthesisable structures limit its effectiveness. In order to isolate configura ...

EPFL2020

Optimization methods and objective functions for analysis of metabolic network models

Zhaleh Hosseini

Computational studies of metabolism aim to systematically analyze the metabolic behaviour of biological systems in different conditions. Genome-scale metabolic network models (GEMs) capture the connection between elements of the network by applying stoichi ...

EPFL2020

From a week to less than a day: Speedup and scaling of coordinate-scaled exact exchange calculations in plane waves

Ursula Röthlisberger, Martin Peter Bircher

Exact exchange is a primordial ingredient in Kohn–Sham Density Functional Theory based Molecular Dynamics (MD) simulations whenever thermodynamic properties, kinetics, barrier heights or excitation energies have to be predicted with high accuracy. However, ...

2020

A Mixed-Integer Linear Programming Formulation for Optimizing Multi-Scale Material and Energy Integration

François Maréchal, Hür Ebuzer Bütün, Jean-Loup Sylvain Robineau, Ivan Daniel Kantor

This research presents a mathematical formulation for optimizing integration of complex industrial systems from the level of unit operations to processes, entire plants, and finally to considering industrial symbiosis opportunities between plants. The fram ...

2020

Publications associées (30)

\min_x \max_y f(x) + \langle Ax, y\rangle - g^*(y)

, where

f

is a convex function with locally Lipschitz gradient and

g

is convex and possibly non-smooth. We propose an ...

2021