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pro vyhledávání: '"Goldman, Samuel"'
Autor:
Goldman, Samuel Lucas
Small molecule metabolites mediate myriad biological and environmental phenomena across host-microbiome interactions, plant chemistry, cancer biology, and various other processes. Mass spectrometry is often used as an analytical technique to investig
Chemical formula annotation for tandem mass spectrometry (MS/MS) data is the first step toward structurally elucidating unknown metabolites. While great strides have been made toward solving this problem, the current state-of-the-art method depends o
Externí odkaz:
http://arxiv.org/abs/2307.08240
Autor:
Tan, Aik Rui, Urata, Shingo, Goldman, Samuel, Dietschreit, Johannes C. B., Gómez-Bombarelli, Rafael
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, this pr
Externí odkaz:
http://arxiv.org/abs/2305.01754
The accurate prediction of tandem mass spectra from molecular structures has the potential to unlock new metabolomic discoveries by augmenting the community's libraries of experimental reference standards. Cheminformatic spectrum prediction strategie
Externí odkaz:
http://arxiv.org/abs/2304.13136
Computational predictions of mass spectra from molecules have enabled the discovery of clinically relevant metabolites. However, such predictive tools are still limited as they occupy one of two extremes, either operating (a) by fragmenting molecules
Externí odkaz:
http://arxiv.org/abs/2303.06470
Publikováno v:
Phys. Rev. D 108, 085004 (2023)
The exact renormalization group (ERG) is a powerful tool for understanding the formal properties of field theories. By adapting generalized ERG schemes to the flow of wavefunctionals, we obtain a large class of continuous unitary networks, a special
Externí odkaz:
http://arxiv.org/abs/2301.09669
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:
http://arxiv.org/abs/2109.03900
Autor:
Avrumova, Fedan1 (AUTHOR), Goldman, Samuel N.1 (AUTHOR), Altorfer, Franziska1 (AUTHOR), Paschal, Gregory K.1 (AUTHOR), Lebl, Darren R.1 (AUTHOR) research@leblspinemd.com
Publikováno v:
Clinical Case Reports. Jan2024, Vol. 12 Issue 1, p1-8. 8p.