Literature DB >> 31675462

Simulation vs. Understanding: A Tension, in Quantum Chemistry and Beyond. Part B. The March of Simulation, for Better or Worse.

Roald Hoffmann1, Jean-Paul Malrieu2.   

Abstract

In the second part of this Essay, we leave philosophy, and begin by describing Roald's being trashed by simulation. This leads us to a general sketch of artificial intelligence (AI), Searle's Chinese room, and Strevens' account of what a go-playing program knows. Back to our terrain-we ask "Quantum Chemistry, † ca. 2020?" Then we move to examples of Big Data, machine learning and neural networks in action, first in chemistry and then affecting social matters, trivial to scary. We argue that moral decisions are hardly to be left to a computer. And that posited causes, even if recognized as provisional, represent a much deeper level of understanding than correlations. At this point, we try to pull the reader up, giving voice to the opposing view of an optimistic, limitless future. But we don't do justice to that view-how could we, older mammals on the way to extinction that we are? We try. But then we return to fuss, questioning the ascetic dimension of scientists, their romance with black boxes. And argue for a science of many tongues.
© 2019 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Keywords:  artificial intelligence; neural network; philosophy of science; quantum chemistry; simulation

Year:  2020        PMID: 31675462     DOI: 10.1002/anie.201910283

Source DB:  PubMed          Journal:  Angew Chem Int Ed Engl        ISSN: 1433-7851            Impact factor:   15.336


  3 in total

1.  Computational Systems Biology and Artificial Intelligence.

Authors:  Miguel A Aon
Journal:  Methods Mol Biol       Date:  2022

Review 2.  Ab Initio Machine Learning in Chemical Compound Space.

Authors:  Bing Huang; O Anatole von Lilienfeld
Journal:  Chem Rev       Date:  2021-08-13       Impact factor: 60.622

Review 3.  On scientific understanding with artificial intelligence.

Authors:  Mario Krenn; Robert Pollice; Si Yue Guo; Matteo Aldeghi; Alba Cervera-Lierta; Pascal Friederich; Gabriel Dos Passos Gomes; Florian Häse; Adrian Jinich; AkshatKumar Nigam; Zhenpeng Yao; Alán Aspuru-Guzik
Journal:  Nat Rev Phys       Date:  2022-10-11
  3 in total

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