From ee6fbd32741ca462ba15a74dd4dd60e42342f8ff Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Tim=20W=C3=BCrger?= <44372393+koerper@users.noreply.github.com> Date: Fri, 29 Mar 2024 09:09:38 +0000 Subject: [PATCH 1/3] Update project-07-surface-science-syndicate.md Add YouTube Link for final submission. --- _projects/project-07-surface-science-syndicate.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/_projects/project-07-surface-science-syndicate.md b/_projects/project-07-surface-science-syndicate.md index 3942486..2856c9b 100644 --- a/_projects/project-07-surface-science-syndicate.md +++ b/_projects/project-07-surface-science-syndicate.md @@ -11,7 +11,7 @@ contributors: - Michail Mitsakis (DTU) @lordmikerahl github: AC-BO-Hackathon/project-surface-science-syndicate - +youtube_video: kIRxGdwmLSY --- This project will focus on exploring the capabilities of Bayesian optimization, specifically employing BayBE, in the discovery of novel corrosion inhibitors for materials design. Initially, we will work with a randomly chosen subset from a comprehensive database of electrochemical responses of small organic molecules. Our goal is to assess how Bayesian optimization can speed up the screening process across the design space to identify promising compounds. We will compare different strategies for incorporating alloy information, while optimizing the experimental parameters with respect to the inhibitive performance of the screened compounds. From 240f0cc3fb522c05ca2592e716a084902b7181cc Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Tim=20W=C3=BCrger?= <44372393+koerper@users.noreply.github.com> Date: Mon, 8 Apr 2024 12:08:23 +0200 Subject: [PATCH 2/3] Update project-07-surface-science-syndicate.md Add social media references and adapt project description. --- _projects/project-07-surface-science-syndicate.md | 6 ++++-- 1 file changed, 4 insertions(+), 2 deletions(-) diff --git a/_projects/project-07-surface-science-syndicate.md b/_projects/project-07-surface-science-syndicate.md index 2856c9b..eb973f4 100644 --- a/_projects/project-07-surface-science-syndicate.md +++ b/_projects/project-07-surface-science-syndicate.md @@ -14,9 +14,11 @@ github: AC-BO-Hackathon/project-surface-science-syndicate youtube_video: kIRxGdwmLSY --- -This project will focus on exploring the capabilities of Bayesian optimization, specifically employing BayBE, in the discovery of novel corrosion inhibitors for materials design. Initially, we will work with a randomly chosen subset from a comprehensive database of electrochemical responses of small organic molecules. Our goal is to assess how Bayesian optimization can speed up the screening process across the design space to identify promising compounds. We will compare different strategies for incorporating alloy information, while optimizing the experimental parameters with respect to the inhibitive performance of the screened compounds. +This project focuses on exploring the capabilities of Bayesian optimization, specifically employing BayBE, in the discovery of novel corrosion inhibitors for materials design. Initially, we work with a randomly chosen subset from a comprehensive database of electrochemical responses of small organic molecules for aluminum alloys. Our goal is to assess how Bayesian optimization can speed up the screening process across the design space to identify promising compounds. We compare different strategies for incorporating chemical information, while optimizing the experimental parameters with respect to the inhibitive performance of the screened compounds. Finally, we explore the potential of transfer learning to accelerate corrosion inhibitor discovery for other base materials as well. + +If you want to connect and/or want to learn more about our contributions and learnings, feel free to reach out and check our postings on LinkedIn by [Michail Mitsakis](https://www.linkedin.com/posts/michail-mitsakis_project-7-baybe-one-more-time-exploring-activity-7180894234835644416-kkF9?utm_source=share&utm_medium=member_desktop), [Alexander Wieczorek](https://www.linkedin.com/posts/alexander-wieczorek_github-ac-bo-hackathonproject-surface-science-syndicate-activity-7180880116799979520-1JEZ?utm_source=share&utm_medium=member_desktop), [Can Özkan](https://www.linkedin.com/posts/canozkan42_github-ac-bo-hackathonproject-surface-science-syndicate-activity-7181189184894779393-5O15?utm_source=share&utm_medium=member_desktop) and [Tim Würger](https://www.linkedin.com/posts/tim-wuerger_project-7-baybe-one-more-time-exploring-activity-7183034959069143040-Nk7O?utm_source=share&utm_medium=member_desktop). References: 1. Galvão, T.L.P., Ferreira, I., Kuznetsova, A. _et al._ [CORDATA: an open data management web application to select corrosion inhibitors](https://doi.org/10.1038/s41529-022-00259-9). _npj Mater Degrad_ **6**, 48 (2022). 2. Özkan, C., Sahlmann, L., Feiler, C. _et al._ [Laying the experimental foundation for corrosion inhibitor discovery through machine learning](https://doi.org/10.1038/s41529-024-00435-z). _npj Mater Degrad_ **8**, 21 (2024). -3. Würger, T., Mei, D., Vaghefinazari, B. _et al._ [Exploring structure-property relationships in magnesium dissolution modulators](https://doi.org/10.1038/s41529-020-00148-z)https://doi.org/10.1038/s41529-020-00148-z. _npj Mater Degrad_ **5**, 2 (2021). +3. Würger, T., Mei, D., Vaghefinazari, B. _et al._ [Exploring structure-property relationships in magnesium dissolution modulators](https://doi.org/10.1038/s41529-020-00148-z). _npj Mater Degrad_ **5**, 2 (2021). From ae43654edf08f3da3b510ad217fc3a16d1cab01c Mon Sep 17 00:00:00 2001 From: "Sterling G. Baird" Date: Mon, 8 Apr 2024 08:55:55 -0400 Subject: [PATCH 3/3] Update project-07-surface-science-syndicate.md --- _projects/project-07-surface-science-syndicate.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/_projects/project-07-surface-science-syndicate.md b/_projects/project-07-surface-science-syndicate.md index eb973f4..1af95c4 100644 --- a/_projects/project-07-surface-science-syndicate.md +++ b/_projects/project-07-surface-science-syndicate.md @@ -16,7 +16,7 @@ youtube_video: kIRxGdwmLSY This project focuses on exploring the capabilities of Bayesian optimization, specifically employing BayBE, in the discovery of novel corrosion inhibitors for materials design. Initially, we work with a randomly chosen subset from a comprehensive database of electrochemical responses of small organic molecules for aluminum alloys. Our goal is to assess how Bayesian optimization can speed up the screening process across the design space to identify promising compounds. We compare different strategies for incorporating chemical information, while optimizing the experimental parameters with respect to the inhibitive performance of the screened compounds. Finally, we explore the potential of transfer learning to accelerate corrosion inhibitor discovery for other base materials as well. -If you want to connect and/or want to learn more about our contributions and learnings, feel free to reach out and check our postings on LinkedIn by [Michail Mitsakis](https://www.linkedin.com/posts/michail-mitsakis_project-7-baybe-one-more-time-exploring-activity-7180894234835644416-kkF9?utm_source=share&utm_medium=member_desktop), [Alexander Wieczorek](https://www.linkedin.com/posts/alexander-wieczorek_github-ac-bo-hackathonproject-surface-science-syndicate-activity-7180880116799979520-1JEZ?utm_source=share&utm_medium=member_desktop), [Can Özkan](https://www.linkedin.com/posts/canozkan42_github-ac-bo-hackathonproject-surface-science-syndicate-activity-7181189184894779393-5O15?utm_source=share&utm_medium=member_desktop) and [Tim Würger](https://www.linkedin.com/posts/tim-wuerger_project-7-baybe-one-more-time-exploring-activity-7183034959069143040-Nk7O?utm_source=share&utm_medium=member_desktop). +If you want to connect and/or want to learn more about our contributions and learnings, feel free to reach out and check our postings on LinkedIn by [Michail Mitsakis](https://www.linkedin.com/posts/michail-mitsakis_project-7-baybe-one-more-time-exploring-activity-7180894234835644416-kkF9?utm_source=share&utm_medium=member_desktop), [Alexander Wieczorek](https://www.linkedin.com/posts/alexander-wieczorek_github-ac-bo-hackathonproject-surface-science-syndicate-activity-7180880116799979520-1JEZ?utm_source=share&utm_medium=member_desktop), [Can Özkan](https://www.linkedin.com/posts/canozkan42_github-ac-bo-hackathonproject-surface-science-syndicate-activity-7181189184894779393-5O15?utm_source=share&utm_medium=member_desktop) and [Tim Würger](https://www.linkedin.com/posts/tim-wuerger_project-7-baybe-one-more-time-exploring-activity-7183034959069143040-Nk7O?utm_source=share&utm_medium=member_desktop)! References: 1. Galvão, T.L.P., Ferreira, I., Kuznetsova, A. _et al._ [CORDATA: an open data management web application to select corrosion inhibitors](https://doi.org/10.1038/s41529-022-00259-9). _npj Mater Degrad_ **6**, 48 (2022).