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

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Related publications (29)

Million-scale data integrated deep neural network for phonon properties of heuslers spanning the periodic table

Changpeng Lin, Hong Zhang, Chen Shen, Yong Zhao

Existing machine learning potentials for predicting phonon properties of crystals are typically limited on a material-to-material basis, primarily due to the exponential scaling of model complexity with the number of atomic species. We address this bottlen ...

NATURE PORTFOLIO2023

The kinectome: A comprehensive kinematic map of human motion in health and disease

Enrico Amico, Antonella Romano, Emahnuel Troisi Lopez

Human voluntary movement stems from the coordinated activations in space and time of many musculoskeletal segments. However, the current methodological approaches to study human movement are still limited to the evaluation of the synergies among a few body ...

WILEY2022

Information Retrieval Under Network Uncertainty: Robust Internet Ranking

Ralf Seifert, Anna Timonina-Farkas

Internet ranking algorithms play a crucial role in information technologies and numerical analysis due to their efficiency in high dimensions and wide range of possible applications, including scientometrics and systemic risk in finance (SinkRank, DebtRank ...

2023

An automatized signal timing detection at signalized intersections with detailed vehicle trajectory data

Nikolaos Geroliminis, Emmanouil Barmpounakis, Jasso Espadaler Clapés

Signalized intersections are a fundamental part of urban networks. Their understanding is crucial to identify congestion patterns, queues, delays, and safety issues in local and network level. In this work, we analyze multimodal vehicle trajectories and pr ...

2022

Investigating cognitive ability using action-based models of structural brain networks

Enrico Amico

Recent developments in network neuroscience have highlighted the importance of developing techniques for analysing and modelling brain networks. A particularly powerful approach for studying complex neural systems is to formulate generative models that use ...

OXFORD UNIV PRESS2022

Applicability of the landscape evolution model in the absence of rills

David Andrew Barry, Andrea Rinaldo, Paolo Perona, Seifeddine Jomaa, Mohsen Cheraghi, Andrea Cimatoribus

Despite numerous applications of physically-based models for incised landscapes, their applicability for overland flow on unchanneled surfaces is not known. This work challenges a widely used landscape evolution model for the case of non-uniform rainfall a ...

2022

Maintenance scheduling of manufacturing systems based on optimal price of the network

Olga Fink

Goods can exhibit positive externalities impacting decisions of customers in social networks. Suppliers can integrate these externalities in their pricing strategies to increase their revenue. Besides optimizing the prize, suppliers also have to consider t ...

2022

Computational tools and resources for designing new pathways to small molecules

Vassily Hatzimanikatis, Anastasia Sveshnikova

The metabolic engineering community relies on computational methods for pathway design to produce important small molecules in microbial hosts. Metabolic network databases are continuously curated and updated with known and novel reactions that expand the ...

CURRENT BIOLOGY LTD2022

Fair Incentivization of Bandwidth Sharing in Decentralized Storage Networks

Verónica del Carmen Estrada Galiñanes

Peer-to-peer (p2p) networks are not independent of their peers, and the network efficiency depends on peers contributing resources. Because shared resources are not free, this contribution must be rewarded. Peers across the network may share computation po ...

IEEE COMPUTER SOC2022

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