Beyond generative models: superfast traversal, optimization, novelty, exploration and discovery (STONED) algorithm for molecules using SELFIES

AkshatKumar Nigam; Robert Pollice; Mario Krenn; Gabriel dos Passos Gomes; Alán Aspuru-Guzik

doi:10.1039/D1SC00231G

Beyond generative models: superfast traversal, optimization, novelty, exploration and discovery (STONED) algorithm for molecules using SELFIES

AkshatKumar Nigam, Robert Pollice, Mario Krenn, Gabriel dos Passos Gomes, Alán Aspuru-Guzik

Research output: Contribution to journal › Article › Academic › peer-review

103 Citations (Scopus)

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Original language	English
Pages (from-to)	7079-7090
Number of pages	12
Journal	Chemical Science
Volume	12
Issue number	20
DOIs	https://doi.org/10.1039/D1SC00231G
Publication status	Published - 2021
Externally published	Yes

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10.1039/D1SC00231GLicence: CC BY

Beyond generative modelsFinal publisher's version, 1.35 MBLicence: CC BY

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@article{547cbfca8291403e985869bff25665de,

title = "Beyond generative models: superfast traversal, optimization, novelty, exploration and discovery (STONED) algorithm for molecules using SELFIES",

author = "AkshatKumar Nigam and Robert Pollice and Mario Krenn and Gomes, {Gabriel dos Passos} and Al{\'a}n Aspuru-Guzik",

year = "2021",

doi = "10.1039/D1SC00231G",

language = "English",

volume = "12",

pages = "7079--7090 ",

journal = "Chemical Science",

issn = "2041-6520",

publisher = "ROYAL SOC CHEMISTRY",

number = "20",

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TY - JOUR

T1 - Beyond generative models

T2 - superfast traversal, optimization, novelty, exploration and discovery (STONED) algorithm for molecules using SELFIES

AU - Nigam, AkshatKumar

AU - Pollice, Robert

AU - Krenn, Mario

AU - Gomes, Gabriel dos Passos

AU - Aspuru-Guzik, Alán

PY - 2021

Y1 - 2021

UR - https://doi.org/10.1039/D1SC00231G

U2 - 10.1039/D1SC00231G

DO - 10.1039/D1SC00231G

M3 - Article

SN - 2041-6520

VL - 12

SP - 7079

EP - 7090

JO - Chemical Science

JF - Chemical Science

IS - 20

ER -

Beyond generative models: superfast traversal, optimization, novelty, exploration and discovery (STONED) algorithm for molecules using SELFIES

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