Literature DB >> 31553509

Autonomous Discovery in the Chemical Sciences Part II: Outlook.

Connor W Coley1, Natalie S Eyke1, Klavs F Jensen1.   

Abstract

This two-part Review examines how automation has contributed to different aspects of discovery in the chemical sciences. In this second part, we reflect on a selection of exemplary studies. It is increasingly important to articulate what the role of automation and computation has been in the scientific process and how that has or has not accelerated discovery. One can argue that even the best automated systems have yet to "discover" despite being incredibly useful as laboratory assistants. We must carefully consider how they have been and can be applied to future problems of chemical discovery in order to effectively design and interact with future autonomous platforms. The majority of this Review defines a large set of open research directions, including improving our ability to work with complex data, build empirical models, automate both physical and computational experiments for validation, select experiments, and evaluate whether we are making progress towards the ultimate goal of autonomous discovery. Addressing these practical and methodological challenges will greatly advance the extent to which autonomous systems can make meaningful discoveries.
© 2019 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Keywords:  automation; chemoinformatics; drug discovery; machine learning; materials science

Year:  2020        PMID: 31553509     DOI: 10.1002/anie.201909989

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


  17 in total

1.  Autonomous Chemical Experiments: Challenges and Perspectives on Establishing a Self-Driving Lab.

Authors:  Martin Seifrid; Robert Pollice; Andrés Aguilar-Granda; Zamyla Morgan Chan; Kazuhiro Hotta; Cher Tian Ser; Jenya Vestfrid; Tony C Wu; Alán Aspuru-Guzik
Journal:  Acc Chem Res       Date:  2022-08-10       Impact factor: 24.466

2.  Mechanisms, Challenges, and Opportunities of Dual Ni/Photoredox-Catalyzed C(sp2)-C(sp3) Cross-Couplings.

Authors:  Mingbin Yuan; Osvaldo Gutierrez
Journal:  Wiley Interdiscip Rev Comput Mol Sci       Date:  2021-09-21

3.  Bayesian Optimization of Computer-Proposed Multistep Synthetic Routes on an Automated Robotic Flow Platform.

Authors:  Anirudh M K Nambiar; Christopher P Breen; Travis Hart; Timothy Kulesza; Timothy F Jamison; Klavs F Jensen
Journal:  ACS Cent Sci       Date:  2022-06-10       Impact factor: 18.728

4.  Automated high throughput pKa and distribution coefficient measurements of pharmaceutical compounds for the SAMPL8 blind prediction challenge.

Authors:  Matthew N Bahr; Aakankschit Nandkeolyar; John K Kenna; Neysa Nevins; Luigi Da Vià; Mehtap Işık; John D Chodera; David L Mobley
Journal:  J Comput Aided Mol Des       Date:  2021-10-29       Impact factor: 4.179

5.  Benchmarking the acceleration of materials discovery by sequential learning.

Authors:  Brian Rohr; Helge S Stein; Dan Guevarra; Yu Wang; Joel A Haber; Muratahan Aykol; Santosh K Suram; John M Gregoire
Journal:  Chem Sci       Date:  2020-01-29       Impact factor: 9.825

6.  Inferring experimental procedures from text-based representations of chemical reactions.

Authors:  Alain C Vaucher; Philippe Schwaller; Joppe Geluykens; Vishnu H Nair; Anna Iuliano; Teodoro Laino
Journal:  Nat Commun       Date:  2021-05-06       Impact factor: 14.919

7.  Combining Machine Learning and Computational Chemistry for Predictive Insights Into Chemical Systems.

Authors:  John A Keith; Valentin Vassilev-Galindo; Bingqing Cheng; Stefan Chmiela; Michael Gastegger; Klaus-Robert Müller; Alexandre Tkatchenko
Journal:  Chem Rev       Date:  2021-07-07       Impact factor: 60.622

8.  Regio-selectivity prediction with a machine-learned reaction representation and on-the-fly quantum mechanical descriptors.

Authors:  Yanfei Guan; Connor W Coley; Haoyang Wu; Duminda Ranasinghe; Esther Heid; Thomas J Struble; Lagnajit Pattanaik; William H Green; Klavs F Jensen
Journal:  Chem Sci       Date:  2020-12-22       Impact factor: 9.825

9.  Current and Future Roles of Artificial Intelligence in Medicinal Chemistry Synthesis.

Authors:  Thomas J Struble; Juan C Alvarez; Scott P Brown; Milan Chytil; Justin Cisar; Renee L DesJarlais; Ola Engkvist; Scott A Frank; Daniel R Greve; Daniel J Griffin; Xinjun Hou; Jeffrey W Johannes; Constantine Kreatsoulas; Brian Lahue; Miriam Mathea; Georg Mogk; Christos A Nicolaou; Andrew D Palmer; Daniel J Price; Richard I Robinson; Sebastian Salentin; Li Xing; Tommi Jaakkola; William H Green; Regina Barzilay; Connor W Coley; Klavs F Jensen
Journal:  J Med Chem       Date:  2020-04-14       Impact factor: 7.446

10.  Automated, Accelerated Nanoscale Synthesis of Iminopyrrolidines.

Authors:  Angelina Osipyan; Shabnam Shaabani; Robert Warmerdam; Svitlana V Shishkina; Harry Boltz; Alexander Dömling
Journal:  Angew Chem Int Ed Engl       Date:  2020-03-02       Impact factor: 16.823

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