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Publication in Chemistry-Methods

Publication in Chemistry-Methods

Publication in Chemistry-Methods

Our group introduces ChemPrice, an open software tool developed to streamline the process of collecting pricing data from over 100 chemical compound suppliers. ChemPrice ensures consistency in pricing units and provides comprehensive and best-available pricing information for the compounds being searched. In addition to the code highlight titled ChemPrice: A Python Package for Automated Chemical Price Search, published in Chemistry-Methods, we provide open-access source code, a user-friendly web application, and a comprehensive user manual.

Presentation at Symposium: ‘Circularity: The New Shape of Chemistry’

Presentation at Symposium: ‘Circularity: The New Shape of Chemistry’

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

Presentation at Schrödinger

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.

Publication in Artificial Intelligence Chemistry

Publication in Artificial Intelligence Chemistry

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

Colloquium at AMOLF

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

4TU.High-Tech Materials Workshop

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.

Poster presentations at MaterialenNL Conference

Poster presentations at MaterialenNL Conference

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 JACS

Publication in JACS

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

New intern projects launched

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.

Publication in Digital Discovery

Publication in Digital Discovery

Publication in Digital Discovery

Our manuscript titled Discovery of lead quinone cathode materials for Li-ion batteries has been published in Digital Discovery from the Royal Society of Chemistry (RSC). In this study, we applied machine learning and semi-empirical quantum mechanical methods to study a chemical space of approximately 200,000 compounds for use as cathode materials in Li-ion batteries. Additionally, by performing an automated search on a commercial vendor database, computing battery-relevant properties, and evaluating the structural integrity upon the lithiation process, a total of 349 molecules were identified as potentially high-performing cathode materials for Li-ion batteries. Furthermore, one example of a candidate compound was tested through cyclic voltammetry experiments, which showed highly promising results. 

Publication in Energy Advances

Publication in Energy Advances

Publication in Energy Advances

Our manuscript titled Virtual Screening of Organic Quinones as Cathode Materials for Sodium-Ion Batteries has been published in Energy Advances from the Royal Society of Chemistry (RSC). In this study, we applied a DFT-empowered high-throughput virtual screening study that reckoned with the most essential battery-relevant properties of 448,658 molecules. Among them, we identified 17 highly promising compounds for validation as candidate cathode materials in sodium-ion batteries, which are seen as alternatives to lithium-ion batteries because of the natural abundance, low cost, and high safety of sodium when compared to lithium.

Interview with Business News Radio (BNR)

Interview with Business News Radio (BNR)

Interview with Business News Radio (BNR)

[AMD] head Süleyman Er has interviewed with Karlijn Meinders for the Wetenschap Vandaag program of the Business News Radio (BNR), which is a Dutch commercial radio station broadcasting news programs only. The interview is concerned with computation and AI-driven materials discovery for energy storage applications. You can read more about the interview here and listen to the podcast (in Dutch) on the BNR website as well as in Spotify, Apple Podcasts, and BNR app with the links therein.

Publication in Scientific Data – Nature

Publication in Scientific Data – Nature

Publication in Scientific Data – Nature

At [AMD] we created the RedDB, a database of 31,618 molecules that could potentially be used in future redox-flow batteries. These batteries hold great promise for energy storage. Among other things, we used artificial intelligence and physics-based simulations on supercomputers to identify the molecules’ properties. Today, the results have been published in the Scientific Data journal. In addition, we shared the entire database and source code openly. Lastly, a public news item is available at the DIFFER website.

Publication in Journal of Materials Chemistry A

Publication in Journal of Materials Chemistry A

Publication in Journal of Materials Chemistry A

Using physics-based high-throughput screening that is coupled with machine learning and automated search of material purchasability, we discovered 516 new aza-aromatic compounds that can be used in redox flow batteries for efficient large-scale energy storage. Based on the new findings, we also proposed a molecular engineering strategy in a way to balance the inherent trade-offs among the redox, solubility and chemical stability features of the compounds, all together to improve the efficiency of energy storage. The study is published in Journal of Materials Chemistry A from The Royal Society of Chemistry.

Publication in Chemistry-Methods

Publication in Chemistry-Methods

Publication in Chemistry-Methods

ChemPlot is a visualization tool for chemical space of molecular datasets. It features structural and tailored similarity methods, together with three different dimensionality reduction methods. The paper also proposes a metric, the Distance Property Relationship, for quantifying property sensitivity of the visualized chemical spaces. The publication is freely accessible in Chemistry-Methods.

Publication in Energy Storage Materials

Publication in Energy Storage Materials

Publication in Energy Storage Materials

The data-driven material design is a highly effective approach for the exploration of new compounds for electrochemical energy storage. In a recent study that is just published in Energy Storage Materials, together with our collaborators from GES, we first computationally predicted 100s of new compounds, next experimentally tested 10s of them, then identified the most promising candidates for energy storage in redox flow batteries. A public news item is available on the DIFFER website.

Publication in Batteries

Publication in Batteries

Publication in Batteries

Our publication entitled Evaluation of Computational Chemistry Methods for Predicting Redox Potentials of Quinone-Based Cathodes for Li-Ion Batteries has been accepted in Batteries, which is openly accessible. Congratulations to Xuan and Abhishek!