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

Authors :
Roald Hoffmann
Jean‐Paul Malrieu
Cornell University [New York]
Systèmes étendus et magnétisme (LCPQ) (SEM)
Laboratoire de Chimie et Physique Quantiques (LCPQ)
Institut de Recherche sur les Systèmes Atomiques et Moléculaires Complexes (IRSAMC)
Institut National des Sciences Appliquées - Toulouse (INSA Toulouse)
Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Université Toulouse III - Paul Sabatier (UT3)
Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS)-Institut National des Sciences Appliquées - Toulouse (INSA Toulouse)
Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Institut de Recherche sur les Systèmes Atomiques et Moléculaires Complexes (IRSAMC)
Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)
Université Toulouse III - Paul Sabatier (UT3)
Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS)-Université Toulouse III - Paul Sabatier (UT3)
Source :
Angewandte Chemie International Edition, Angewandte Chemie International Edition, Wiley-VCH Verlag, 2020, 59 (32), pp.13156-13178. ⟨10.1002/anie.201910283⟩
Publication Year :
2019

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.

Details

ISSN :
15213773 and 14337851
Volume :
59
Issue :
32
Database :
OpenAIRE
Journal :
Angewandte Chemie (International ed. in English)
Accession number :
edsair.doi.dedup.....0bc17d222e15efb2f5df38df41ae5bdb