Supplementary datasets for "ARBRE: Computational resource to predict pathways towards industrially important aromatic compounds"

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Related publications (29)

Caching and Neutrality

Pavlos Nikolopoulos, Muhammad Abdullah, Aikaterini Argyraki

We are used to defining network neutrality as absence of traffic differentiation, like policing or shaping. These mechanisms, however, are often not what determines end-users’ quality of experience (QoE). Most content today is accessed through edge caches, ...

ACM Association for Computing Machinery2023

Model Predictive Control for Multi-Agent Systems under Limited Communication and Time-Varying Network Topology

Danilo Saccani, Melanie Nicole Zeilinger

In control system networks, reconfiguration of the controller when agents are leaving or joining the network is still an open challenge, in particular when operation constraints that depend on each agent's behavior must be met. Drawing our motivation from ...

IEEE2023

Efficient and Accurate Handling of Periodic Flows in Time-Sensitive Networks

Jean-Yves Le Boudec, Seyed Mohammadhossein Tabatabaee

Total Flow Analysis (TFA) is a method for the worst-case analysis of time-sensitive networks. It uses service curve characterizations of the network nodes and arrival curves of flows at their sources; for tractability, the latter are often taken to be line ...

2023

Community-based reconstruction and simulation of a full-scale model of region CA1 of rat hippocampus

Henry Markram, Eilif Benjamin Muller, Srikanth Ramaswamy, Michael Reimann, James Gonzalo King, Lida Kanari, Ying Shi, Armando Romani, Davide Bella, Felix Schürmann

The CA1 region of the hippocampus is one of the most studied regions of the rodent brain, thought to play an important role in cognitive functions such as memory and spatial navigation. Despite a wealth of experimental data on its structure and function, i ...

2024

Fundamental Limits in Statistical Learning Problems: Block Models and Neural Networks

Elisabetta Cornacchia

This thesis focuses on two selected learning problems: 1) statistical inference on graphs models, and, 2) gradient descent on neural networks, with the common objective of defining and analysing the measures that characterize the fundamental limits. In th ...

EPFL2023

Estimating the Topology of Preferential Attachment Graphs Under Partial Observability

Ali H. Sayed, Michele Cirillo

This work addresses the problem of learning the topology of a network from the signals emitted by the network nodes. These signals are generated over time through a linear diffusion process, where neighboring nodes exchange messages according to the underl ...

IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC2023

Reactivity of Bromine Radical with Dissolved Organic Matter Moieties and Monochloramine: Effect on Bromate Formation during Ozonation

Urs von Gunten, Sung Eun Lim

Bromine radical (Br center dot) has been hypothesized to be a key intermediate of bromate formation during ozonation. Once formed, Br center dot further reacts with ozone to eventually form bromate. However, this reaction competes with the reaction of Br c ...

AMER CHEMICAL SOC2023

Modeling, analysis, and design of complex biological networks

Mohammadomid Oftadeh

Automating experimental procedures has resulted in an unprecedented increase in the volume of generated data, which, in turn, has caused an accumulation of unprocessed data. As a result, the need to develop tools to analyze data systematically has been ris ...

EPFL2023

CO2 Capture and Release in Amine Solutions: To What Extent Can Molecular Simulations Help Understand the Trends?

Wanda Andreoni, Fabio Pietrucci, Changru Ma

Absorption in amine solutions is a well-established advanced technology for CO2 capture. However, the fundamental aspects of the chemical reactions occurring in solution still appear to be unclear. Our previous investigation of aqueous monoethanolamine (ME ...

2023

Predicting nonlinear optical scattering with physics-driven neural networks

Demetri Psaltis, Carlo Gigli, Ahmed Ayoub

Deep neural networks trained on physical losses are emerging as promising surrogates for nonlinear numerical solvers. These tools can predict solutions to Maxwell's equations and compute gradients of output fields with respect to the material and geometric ...

AIP Publishing2023