Global Isomeric Survey of Elusive Cyclopropanetrione: Unknown but Viable Isomers

Xin, Jingfan; Han, Xiao-ru; He, Feifei; Ye, Ding

doi:10.3389/fchem.2019.00193

“…It was only detected during Mass Spectrometry experiments but seems to be a promising target for energy storage application. Thus this simple LUMO energy test led to the rediscovery of a real target sought in molecular materials [50].…”

Section: Case 3: Homo/lumo Optimisationmentioning

confidence: 99%

EvoMol: a flexible and interpretable evolutionary algorithm for unbiased de novo molecular generation

Leguy

¹

,

Cauchy

²

,

Duval

³

et al. 2020

Preprint

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The objective of this work is to design a molecular generator capable of exploring known as well as unfamiliar areas of the chemical space. Our method must be flexible to adapt to very different problems. Therefore, it has to be able to work with or without the influence of prior data and knowledge. Moreover, regardless of the success, it should be as interpretable as possible to allow for diagnosis and improvement. We propose here a new open source generation method using an evolutionary algorithm to sequentially build molecular graphs. It is independent of starting data and can generate totally unseen compounds. To be able to search a large part of the chemical space, we define an original set of 7 generic mutations close to the atomic level. Our method achieves excellent performances and even records on the QED, penalised logP, SAscore, CLscore as well as the set of goal-directed functions defined in GuacaMol. To demonstrate its flexibility, we tackle a very different objective issued from the organic molecular materials domain. We show that EvoMol can generate sets of optimised molecules having high energy HOMO or low energy LUMO, starting only from methane. We can also set constraints on a synthesizability score and structural features. Finally, the interpretability of EvoMol allows for the visualisation of its exploration process as a chemically relevant tree.

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“…It was only detected during Mass Spectrometry experiments but seems to be a promising target for energy storage application. Thus this simple LUMO energy test led to the rediscovery of a real target sought in molecular materials [47].…”

Section: Case 3: Homo/lumo Optimisationmentioning

confidence: 99%

EvoMol: a flexible and interpretable evolutionary algorithm for unbiased de novo molecular generation

Leguy

¹

,

Cauchy

²

,

Duval

³

et al. 2020

Preprint

View full text Add to dashboard Cite

The objective of this work is to design a molecular generator capable of exploring known as well as unfamiliar areas of the chemical space. Our method must be flexible to adapt to very different problems. Therefore, it has to be able to work with or without the influence of prior data and knowledge. Moreover, regardless of the success, it should be as interpretable as possible to allow for diagnosis and improvement. We propose here a new open source generation method using an evolutionary algorithm to sequentially build molecular graphs. It is independent of starting data and can generate totally unseen compounds. To be able to search a large part of the chemical space, we define an original set of 7 generic mutations close to the atomic level. Our method achieves excellent performances and even records on the QED, penalised logP, SAscore, CLscore as well as the set of goal-directed functions defined in GuacaMol. To demonstrate its flexibility, we tackle a very different objective issued from the organic molecular materials domain. We show that EvoMol can generate sets of optimised molecules having high energy HOMO or low energy LUMO, starting only from methane. We can also set constraints on a synthesizability score and structural features. Finally, the interpretability of EvoMol allows for the visualisation of its exploration process as a chemically relevant tree.

show abstract

“…It was only detected during Mass Spectrometry experiments but seems to be a promising target for energy storage application. Thus this simple LUMO energy test led to the rediscovery of a real target sought in molecular materials [ 51 ].…”

Section: Resultsmentioning

confidence: 99%

EvoMol: a flexible and interpretable evolutionary algorithm for unbiased de novo molecular generation

Leguy¹,

Cauchy

²

,

Glavatskikh

³

et al. 2020

View full text Add to dashboard Cite

The objective of this work is to design a molecular generator capable of exploring known as well as unfamiliar areas of the chemical space. Our method must be flexible to adapt to very different problems. Therefore, it has to be able to work with or without the influence of prior data and knowledge. Moreover, regardless of the success, it should be as interpretable as possible to allow for diagnosis and improvement. We propose here a new open source generation method using an evolutionary algorithm to sequentially build molecular graphs. It is independent of starting data and can generate totally unseen compounds. To be able to search a large part of the chemical space, we define an original set of 7 generic mutations close to the atomic level. Our method achieves excellent performances and even records on the QED, penalised logP, SAscore, CLscore as well as the set of goal-directed functions defined in GuacaMol. To demonstrate its flexibility, we tackle a very different objective issued from the organic molecular materials domain. We show that EvoMol can generate sets of optimised molecules having high energy HOMO or low energy LUMO, starting only from methane. We can also set constraints on a synthesizability score and structural features. Finally, the interpretability of EvoMol allows for the visualisation of its exploration process as a chemically relevant tree.

show abstract

Global Isomeric Survey of Elusive Cyclopropanetrione: Unknown but Viable Isomers

Cited by 6 publications

References 77 publications

EvoMol: a flexible and interpretable evolutionary algorithm for unbiased de novo molecular generation

EvoMol: a flexible and interpretable evolutionary algorithm for unbiased de novo molecular generation

EvoMol: a flexible and interpretable evolutionary algorithm for unbiased de novo molecular generation

EvoMol: a flexible and interpretable evolutionary algorithm for unbiased de novo molecular generation

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