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[AMD] welcomes new interns
We have launched four internship projects on the various topics of machine-learning assisted heterogenous electrocatalyst discovery. The projects will be carried out by Haiko Perrier de la Bathie, Nathan Polese, Samuel Mesquita, and Tom Thinel, who are junior researchers visiting our lab from Strasbourg University. We wish all of them success on their new research endeavors.
Presentation at DIFFER PhD Colloquium
Dr. Xuan Zhou from our group will present at the annual DIFFER PhD Colloquium organized by the PhD association of DIFFER. Xuan’s presentation is titled Data-driven Discovery for Battery Electrode Materials. Her presentation is scheduled at 14:00 hours on Friday, May 31, 2024 at DIFFER.
Bachelor Final Project: Marco Brunacci
Marco has presented his Bachelor Final Project titled Bi-metallic catalyst discovery for hydrogen evolution reaction through machine learning-enhanced atomic simulation on Wednesday May 29 at Eindhoven University of Technology (TU/e). He received a final mark of 9.0 which shows the excellence of the work he performed, presented, and publicly defended under the guidance of his daily supervisor dr. Can Oğuz from our group. Congratulations to Marco!
Publication in The Journal of Physical Chemistry Letters
We have developed a new screening methodology using the V2DB digital library to accelerate the discovery of two-dimensional materials for solar water splitting. This method employs a multi-stage approach, including machine learning predictions and advanced theoretical calculations, identifying 11 promising photocatalysts. The paper titled is titled ML-Aided Computational Screening of 2D Materials for Photocatalytic Water Splitting and is published in The Journal of Physical Chemistry Letters. Its pre-print version is freely accessible on ChemRxiv.
Presentation at Symposium: ‘Circularity: The New Shape of Chemistry’
Süleyman will present at the Symposium: ‘Circularity: The New Shape of Chemistry’ on May 21, 2024, 09:00-17:45 at TU/e Auditorium, Blauwe Zaal. His presentation is titled Exploring the chemical space through computational screening and AI to discover molecules for energy storage. This special event is organized by T.S.V. ‘Jan Pieter Minckelers’, also known as ‘Japie’, which is the study association of the department of Chemical Engineering and Chemistry at the University of Technology Eindhoven. Japie is an association run by and for students in order to look after the interests of the students of the department and to provide them with the opportunity to develop themselves. Event link is here.
Presentation at Schrödinger
Süleyman will present at the Quarterly Materials Science Lunch and Learn Seminar series of Schrödinger. His presentation is titled New Materials for Energy Transition. This special seminar is aimed for the staff members of the Schrödinger Materials Science around the globe, and it will be broadcasted online on April 16, 2024, at 18:00-19:00.
Postdoc Computational Science for Energy Materials
In our AMD group at DIFFER, we have an opening for a Postdoc in Computational Science For Energy Materials, available immediately for a duration of 4 years. Please see the link here for the job description, requirements, and application details. The application deadline is May 5, 2024.
Publication in Artificial Intelligence Chemistry
Our research paper titled RedPred, a machine learning model for the prediction of redox reaction energies of the aqueous organic electrolytes is published in Artificial Intelligence Chemistry. In this study, we present RedPred, an ML model that predicts the redox reaction energies of molecules. RedPred comprises an ensemble of Artificial Neural Networks, Random Forests, and Graph Convolutional Networks, trained using the RedDB database. In addition, we released a user-friendly web tool with open-source code to promote software sustainability and broad use.
Colloquium at AMOLF
Süleyman will present at the AMOLF Colloquium on Monday, April 8, 2024 at 13:00-14:30. His presentation is titled Towards Autonomous Discovery of Energy Materials. The presentation will provide an overview of our group’s various research projects that merge AI with computational screening for identifying molecules and materials, which can potentially be used for energy conversion and storage.
4TU.High-Tech Materials Workshop
Süleyman will present at the Role of Machine Learning in Molecular Discovery & Scientific Understanding workshop at TU Delft on March 21st, 2024. His presentation is titled Towards Autonomous Discovery of Energy Materials. The event will focus on exploring theoretical machine learning research and their real-world applications in molecular and material discovery. You can find the full program and register on the event page here.
Publication in ACS Catalysis
AI and physics simulations reveal 16 new direct-gap 2D semiconducting materials with potential for enhancing water photocatalysis in hydrogen (H2) production. Our research paper titled Data-Driven Discovery of Intrinsic Direct-Gap 2D Materials as Potential Photocatalysts for Efficient Water Splitting is published in ACS Catalysis. Its pre-print version is freely accessible on ChemRxiv.
Poster presentations at MaterialenNL Conference
Researchers from our AMD group, Xuan Zhou and Yatong Wang, have presented their posters titled: High-throughput computational screening of organic cathode materials for Li/Na-ion batteries and AI-aided discovery of 2D materials, respectively, at the first MaterialenNL Conference! Their posters have received significant interest from a wide group of researchers.
Publication in Energy & Environmental Science
Our exp-theory collaborative work with the Vlad Energy Group of UCLouvain has been published in Energy & Environmental Science. The research paper is titled Towards the 4 V-class n-type organic lithium-ion positive electrode materials: the case of conjugated triflimides and cyanamides. This study expands the chemical landscape of organic Li-ion positive electrode chemistries towards the 4 V-class through molecular design, synthesis, and electrochemical characterization. The new findings offer promising opportunities to customize the redox properties of organic electrodes, bridging the gap with their inorganic counterparts for application in sustainable and eco-friendly electrochemical energy storage devices. Furthermore, the work appeared on DIFFER news, both in Dutch and English.
Poster presentations at DUCOMS conference
Xuan Zhou and Yatong Wang have presented their posters titled: High-throughput computational screening of organic cathode materials for Li/Na-ion batteries and AI-aided discovery of 2D materials, respectively, at the first Dutch Computational Science conference – DUCOMS day! This national conference has brought together computational science professionals from all disciplines and career levels, from both academia and industry. The DUCOMS day has addressed the strategic focus areas of the National Agenda Computational Science.
Poster presentations at MPIE in Germany
Xuan Zhou and Yatong Wang have presented their posters titled: High-throughput computational screening of organic cathode materials for Li/Na-ion batteries and ML-aided computational screening of 2D materials for photocatalytic water splitting, respectively, at the New Horizons in Materials Design Workshop organized by Max-Planck-Institut für Eisenforschung (MPIE) in Düsseldorf, Germany, on 17-18 August 2023. Their posters have received attention from several researchers working on the theory and experiments aimed at the design of materials to address the challenges of the 21st century.
Publication in JACS
Our exp-theory collaborative work with the Bio-Organic Chemistry Research Group of TU/e has been published in the Journal of the American Chemical Society. The research paper is titled Polymer Vesicles with Integrated Photothermal Responsiveness, and it proposes a new strategy for designing near-infrared light-mediated photothermal polymer vesicles. In this study, a new class of functionalized polymer vesicles has been developed, which could find potential future use as an interesting platform for synergistic therapy in anticancer treatment.
New intern projects launched
We have launched three internship projects on the exciting topics of molecule discovery for efficient energy storage, software development for chemical vendor search and AI-generated chemical research detection. The implementation of the projects will be carried out by Benjamin Lecarlate-Fernandez, Baptiste Saliou, and Nicolas Corre, who are junior researchers visiting our lab from Strasbourg University. We wish all of them success on their new research endeavors.
Presentation at DIFFER PhD colloquium
PhD researcher Yatong Wang from our group has given a presentation titled ML-aided computational screening of 2D materials for photocatalytic water splitting at the DIFFER PhD colloquium on June 14th at DIFFER. Yatong’s presentation has received substantial interest from DIFFER researchers of all levels. The research findings are currently under review and will soon be published publicly.