Zobrazeno 1 - 10 of 49 pro vyhledávání: '"Samuel Goldman"'
1
Akademický článek
Single-model uncertainty quantification in neural network potentials does not consistently outperform model ensembles
Autor: Aik Rui Tan, Shingo Urata, Samuel Goldman, Johannes C. B. Dietschreit, Rafael Gómez-Bombarelli
Publikováno v: npj Computational Materials, Vol 9, Iss 1, Pp 1-11 (2023)
Abstract Neural networks (NNs) often assign high confidence to their predictions, even for points far out of distribution, making uncertainty quantification (UQ) a challenge. When they are employed to model interatomic potentials in materials systems
Externí odkaz: https://doaj.org/article/677a1abb88db403294eb8bb981b914cb
Zobrazit plný text záznamu
2
Akademický článek
Resonant learning in scale-free networks.
Autor: Samuel Goldman, Maximino Aldana, Philippe Cluzel
Publikováno v: PLoS Computational Biology, Vol 19, Iss 2, p e1010894 (2023)
Large networks of interconnected components, such as genes or machines, can coordinate complex behavioral dynamics. One outstanding question has been to identify the design principles that allow such networks to learn new behaviors. Here, we use Bool
Externí odkaz: https://doaj.org/article/8fdfa672796744589b2e399c21a3926d
Zobrazit plný text záznamu
4
Akademický článek
Machine learning modeling of family wide enzyme-substrate specificity screens.
Autor: Samuel Goldman, Ria Das, Kevin K Yang, Connor W Coley
Publikováno v: PLoS Computational Biology, Vol 18, Iss 2, p e1009853 (2022)
Biocatalysis is a promising approach to sustainably synthesize pharmaceuticals, complex natural products, and commodity chemicals at scale. However, the adoption of biocatalysis is limited by our ability to select enzymes that will catalyze their nat
Externí odkaz: https://doaj.org/article/278f0ea29de644f7b95660c87b1663e0
Zobrazit plný text záznamu
5
Akademický článek
Depletion of AADC activity in caudate nucleus and putamen of Parkinson's disease patients; implications for ongoing AAV2-AADC gene therapy trial.
Autor: Agnieszka Ciesielska, Lluis Samaranch, Waldy San Sebastian, Dennis W Dickson, Samuel Goldman, John Forsayeth, Krystof S Bankiewicz
Publikováno v: PLoS ONE, Vol 12, Iss 2, p e0169965 (2017)
In Parkinson's disease (PD), aromatic L-amino acid decarboxylase (AADC) is the rate-limiting enzyme in the conversion of L-DOPA (Sinemet) to dopamine (DA). Previous studies in PD animal models demonstrated that lesion of dopaminergic neurons is assoc
Externí odkaz: https://doaj.org/article/ea75beb4441043c3b6b8c31c4b570fb2
Zobrazit plný text záznamu
8
Annotating metabolite mass spectra with domain-inspired chemical formula transformers
Autor: Samuel Goldman, Jeremy Wohlwend, Martin Stražar, Guy Haroush, Ramnik J. Xavier, Connor W. Coley
Metabolomic studies have succeeded in identifying small molecule metabolites that mediate cell signaling, competition, and disease pathology in part due to large-scale community efforts to measure mass spectra for thousands of metabolite standards. N
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::c8bc92e8031c7283cb8db4a0220419e1
https://doi.org/10.1101/2022.12.30.522318
Zobrazit plný text záznamu
9
Evidential Deep Learning for Guided Molecular Property Prediction and Discovery
Autor: Daniela Rus, Connor W. Coley, Sangeeta N. Bhatia, Ava P. Soleimany, Alexander Amini, Samuel Goldman
Publikováno v: ACS Central Science, Vol 7, Iss 8, Pp 1356-1367 (2021)
ACS Central Science
While neural networks achieve state-of-the-art performance for many molecular modeling and structure–property prediction tasks, these models can struggle with generalization to out-of-domain examples, exhibit poor sample efficiency, and produce unc
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::19bdfa55642d424b0c7db422197b0905
https://doi.org/10.1021/acscentsci.1c00546
Zobrazit plný text záznamu

Vyhledávací nástroje:

Upřesnit hledání

Omezení vyhledávání
Plný text Recenzováno Digitální knihovna AV ČR
Zdroje