Dataset Information

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

ABSTRACT: 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.

SUBMITTER: Leguy J

PROVIDER: S-EPMC7494000 | biostudies-literature | 2020 Sep

REPOSITORIES: biostudies-literature

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

Leguy Jules J Cauchy Thomas T Glavatskikh Marta M Duval Béatrice B Da Mota Benoit B

Journal of cheminformatics 20200916 1

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 algori ...[more]

PMID: 33431049

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Project description:Seizure prediction might be the solution to tackle the apparent unpredictability of seizures in patients with drug-resistant epilepsy, which comprise about a third of all patients with epilepsy. Designing seizure prediction models involves defining the pre-ictal period, a transition stage between inter-ictal brain activity and the seizure discharge. This period is typically a fixed interval, with some recent studies reporting the evaluation of different patient-specific pre-ictal intervals. Recently, researchers have aimed to determine the pre-ictal period, a transition stage between regular brain activity and a seizure. Authors have been using deep learning models given the ability of such models to automatically perform pre-processing, feature extraction, classification, and handling temporal and spatial dependencies. As these approaches create black-box models, clinicians may not have sufficient trust to use them in high-stake decisions. By considering these problems, we developed an evolutionary seizure prediction model that identifies the best set of features while automatically searching for the pre-ictal period and accounting for patient comfort. This methodology provides patient-specific interpretable insights, which might contribute to a better understanding of seizure generation processes and explain the algorithm's decisions. We tested our methodology on 238 seizures and 3687 h of continuous data, recorded on scalp recordings from 93 patients with several types of focal and generalised epilepsies. We compared the results with a seizure surrogate predictor and obtained a performance above chance for 32% patients. We also compared our results with a control method based on the standard machine learning pipeline (pre-processing, feature extraction, classifier training, and post-processing), where the control marginally outperformed our approach by validating 35% of the patients. In total, 54 patients performed above chance for at least one method: our methodology or the control one. Of these 54 patients, 21 ([Formula: see text]38%) were solely validated by our methodology, while 24 ([Formula: see text]44%) were only validated by the control method. These findings may evidence the need for different methodologies concerning different patients.

Dataset Information

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

Publications

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

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