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chebifier:-automating-semantic-classification-in-chebi-to-boost-up-data-driven-discovery
April 18, 2024 In Unkategorisiert By Martin Glauer

Chebifier: automating semantic classification in ChEBI to boost up data-driven discovery

Digital Discovery, 2024, Advance ArticleDOI: 10.1039/D3DD00238A, Paper Open Access &nbsp This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Martin Glauer, Fabian Neuhaus, Simon Flügel, Marie Wosny, Till Mossakowski, Adel Memariani, Johannes Schwerdt, Janna HastingsConnecting chemical structural representations with meaningful categories and semantic

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gotta-be-safe:-a-brand-new-framework-for-molecular-design
April 18, 2024 In Unkategorisiert By Emmanuel Noutahi

Gotta be SAFE: a brand new framework for molecular design

Digital Discovery, 2024, 3,796-804DOI: 10.1039/D4DD00019F, Paper Open Access &nbsp This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Emmanuel Noutahi, Cristian Gabellini, Michael Craig, Jonathan S. C. Lim, Prudencio TossouSAFE is a novel SMILES-compatible, fragment-based molecular line notation that streamlines molecule generation tasks.

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self-sustaining-millimeter-scale-excessive-throughput-battery-analysis-gadget
April 18, 2024 In Unkategorisiert By Fuzhan Rahmanian

Self sustaining millimeter scale excessive throughput battery analysis gadget

Digital Discovery, 2024, Advance ArticleDOI: 10.1039/D3DD00257H, Paper Open Access &nbsp This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Fuzhan Rahmanian, Stefan Fuchs, Bojing Zhang, Maximilian Fichtner, Helge Sören SteinThe high-throughput Auto-MISCHBARES platform streamlines reliable autonomous experimentation across laboratory devices through scheduling, quality

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the-way-forward-for-self-driving-laboratories:-from-human-within-the-loop-interactive-ai-to-gamification
April 18, 2024 In Unkategorisiert By Holland Hysmith

The way forward for self-driving laboratories: from human within the loop interactive AI to gamification

Digital Discovery, 2024, 3,621-636DOI: 10.1039/D4DD00040D, Perspective Open Access &nbsp This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Holland Hysmith, Elham Foadian, Shakti P. Padhy, Sergei V. Kalinin, Rob G. Moore, Olga S. Ovchinnikova, Mahshid AhmadiSelf-driving laboratories (SDLs) are the future for scientific

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predicting-small-molecules-solubility-on-endpoint-units-the-usage-of-deep-ensemble-neural-networks
April 18, 2024 In Unkategorisiert By Mayk Caldas Ramos

Predicting small molecules solubility on endpoint units the usage of deep ensemble neural networks

Digital Discovery, 2024, 3,786-795DOI: 10.1039/D3DD00217A, Paper Open Access &nbsp This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Mayk Caldas Ramos, Andrew D. WhiteWe propose a new way of deploying deep learning models to improve reproducibility and usability, making predictions with uncertainty.The content

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multi-task-scattering-model-classification-and-parameter-regression-of-nanostructures-from-small-angle-scattering-records
April 18, 2024 In Unkategorisiert By Batuhan Yildirim

Multi-task scattering-model classification and parameter regression of nanostructures from small-angle scattering records

Digital Discovery, 2024, 3,694-704DOI: 10.1039/D3DD00225J, Paper Open Access &nbsp This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Batuhan Yildirim, James Doutch, Jacqueline M. ColeMachine learning (ML) can be employed at the data-analysis stage of small-angle scattering (SAS) experiments.The content of this RSS

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inverse-design-of-steel–natural-frameworks-for-direct-air-seize-of-co2via-deep-reinforcement-finding-out
April 18, 2024 In Unkategorisiert By Hyunsoo Park

Inverse design of steel–natural frameworks for direct air seize of CO2via deep reinforcement finding out

Digital Discovery, 2024, 3,728-741DOI: 10.1039/D4DD00010B, Paper Open Access &nbsp This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Hyunsoo Park, Sauradeep Majumdar, Xiaoqi Zhang, Jihan Kim, Berend SmitA reinforcement learning framework enables the design and discovery of novel metal–organic frameworks (MOFs) for direct

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spotlight:-structure-based-prediction-and-optimization-device-for-ligand-technology-on-hard-to-drug-objectives-–-combining-deep-reinforcement-studying-with-physics-based-de-novo-drug-design
April 18, 2024 In Unkategorisiert By Venkata Sai Sreyas Adury

SPOTLIGHT: structure-based prediction and optimization device for ligand technology on hard-to-drug objectives – combining deep reinforcement studying with physics-based de novo drug design

Digital Discovery, 2024, 3,705-718DOI: 10.1039/D3DD00194F, Paper Open Access &nbsp This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Venkata Sai Sreyas Adury, Arnab MukherjeeSPOTLIGHT: a method capable of designing a diverse set of novel drug molecules through a combination of rule-based learning and

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April 18, 2024 In Unkategorisiert By

Quinoxaline-Benzothiadiazole Heterotrimer Enabling Natural Sun Cells with Peculiar Potency and Steadiness

Energy Environ. Sci., 2024, Accepted ManuscriptDOI: 10.1039/D4EE00860J, Paper Yanming Sun, Jinfeng Liu, Xiaopeng Duan, Jiali Song, Chunhui Liu, Min Hun Jee, Han Young Woo, Jiaxin Gao, Zheng TangOrganic solar cells (OSCs) based on oligomer acceptors have garnered significant interest for their notable power conversion efficiency

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