An application of Bayesian methods in materials discovery
R. Naveiro, N. Campillo, M. Bernabei, G. Revilla-Lopez
Dispersants are the main additives in oils and lubricants that help keeping engines free of deposits. An efficient dispersant design requires tailoring the nature of the chemical interactions to meet the performance characteristics of a particular engine. Despite the wealth of knowledge available, the chemistry for production of dispersants in use today remains limited. The design of dispersants is done through trial and error, but this process is expensive and time-consuming. AI has the potential to guide the design of next generation materials, allowing economic and time savings. We describe a Bayesian machine learning approach for dispersant evaluation that can be used as part of virtual screening strategies to identify promising candidates. Moreover, Bayesian methods properly account for the existing uncertainty, becoming extremely useful for active learning. We will discuss these applications paying special attention to uncertainty quantification and model explainability issues.
Keywords: Bayesian methods, materials discovery, generative models.
Scheduled
Invited Session Math-In. Industrial Applications I
June 8, 2022 12:40 PM
Auditorium
Other papers in the same session
J. M. Camacho Rodriguez, R. Naveiro, D. Ríos Insua
B. Flores Barrio
D. García Rasines, C. Guevara, S. Rodríguez, R. Naveiro
Latest news
-
6/8/22
Visit Alhambra
Tomorrow, Thursday, we will visit the Alhambra. 1. At 7:00 p.m., buses will start leaving from the door of the Hotel Granada Center (in front of the door of the Faculty of Sciences) 2. Upon arrival, groups with guides will be organized. 3. There will be groups in English language. These groups will wait at the destination until the arrival of all buses. 4. After the visit to the Alhambra we will walk to the Carmen de los Mártires to have a cocktail. 5. On the way back, we can go back by bus, which will leave from the same place where they left us at the Alhambra. 6. Although the way to the Alhambra by bus seems long, it really is close to the city. We invite you, whoever wishes, to go down for a pleasant walk. 7. Do not forget to take your Alhambra ticket and your identity card or passport. The document must be the same whose number matches the ticket number you have.
-
5/31/22
YouTube Channel
The menu label is already on the web from where you can see the live broadcasts: inauguration, plenary sessions, round tables,... Don't forget to enter the YouTube channel and subscribe!!!!
-
5/27/22
Gala Dinner
It opens the possibility that anyone who is registered for the conference, and wants non-registered companions to attend the gala dinner, can do so by paying the price of this dinner (80 euros VAT included). This payment must be made before June 1 (inclusive). To do this, contact with [email protected]
-
5/23/22
IMPORTANT WARNING
To access the Alhambra on the visit on Thursday 9, it is obligatory to present the identification document whose reference was sent to the organization (eurocongress)
-
5/16/22
Social Events
All social events are included with the payment of the corresponding registration.
