Sandeep Kumar
Research Scientist (Group Deputy Head) @Helmholtz-Zentrum Berlin
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WORK HISTORY
Research Scientist (Group Deputy Head) @Helmholtz-Zentrum Berlin
Berlin, DE
Advancements in spectroscopy and machine learning (ML) have revolutionized the understanding and prediction of optical properties in quantum materials, which are critical for advancing technologies. Computational methods based on Schrödinger’s equations provide accurate insights into light-matter interactions but are often computationally expensive, especially for excited-state representations and core-hole effects. Techniques like Core-hole pseudopotentials, Delta SCF, and ROCIS are essential for handling these effects and ensuring reliable spectral interpretations. The computation of X-ray absorption (XAS) and resonant inelastic X-ray scattering (RIXS) spectra plays a critical role in elucidating the electronic structure and dynamic properties of inorganic solids. To address the limitations of traditional methods, ML offers a transformative approach by enabling faster predictions and broader exploration of complex systems. We leverage Graph Neural Networks (GNNs) to analyze and predict spectroscopic properties, such as absorption spectra, refractive indices, and dielectric constants. By integrating computational spectroscopy with data-driven ML techniques, the study aims to establish robust structure-property relationships, accelerating the design and understanding of materials with tailored optical responses.In addition, Drug design involves optimizing molecular properties such as lipophilicity and electrophilicity to ensure efficacy and safety. Graph Neural Networks (GNNs) can predict these properties by leveraging molecular graph representations, while RDKit aids in calculating descriptors like logP (lipophilicity) and electrophilic indices. Together, these tools enable efficient virtual screening and property optimization for drug discovery.
EDUCATION
Indian Institute of Technology, Kanpur
Master of Technology - MTech
Indian Institute of Technology, Bombay
Doctor of Philosophy - PhD
ABOUT SANDEEP KUMAR
Owing to my computational physics background, I have acquired extensive analytical and computational skills during my doctoral and postdoctoral training. I have international industrial experience, having worked with two prestigious companies, namely Umicore, Belgium, and IEE S.A, Luxembourg. I have rich experience in collecting, data cleansing, analyzing, interpreting large datasets, building data-driven applications using Python and machine learning, critical problem solving, academic writing, strong attention to detail, and a significant ability to work in a team. Based on my scientific career, I have had the opportunity to code with Python, FORTRAN, Matlab, Scilab, Shell Scripting, Message Passing Interface (MPI) for parallel programming, SQL/No-SQL, etc. During our research project at the University of Luxembourg and IEE S.A. Luxembourg, I have worked on high-throughput density functional theory (DFT) calculations based on hybrid-functional to calculate the optical and electronic properties of hundreds of semiconductor materials and to provide detailed information on the strength of the various light-matter interaction mechanisms present in the infrared (IR) spectral range. The aim of this project was to explore new materials that might be suitable for producing cheaper and more efficient cameras for night vision and automatic driving. To handle the big database, I have used numerical methods as well as analytical calculations. Utilizing data Handling and visualization tools such as Python, Machine Learning, Monte Carlo algorithm, Shell Scripting, Matlab, Scilab, FORTRAN, Pandas, Seaborn, Matplotlib, and High-performance computing were important tools to accomplish the projects. Consequently, I am motivated to pursue my career as a Computational Physicist/ Researcher/Data Analyst/Materials Scientist. I have rich experience working with multinational groups in five different countries (India, Israel, Luxembourg, Belgium, and Germany), which enhances my communication skills, teamwork skills, technical skills, project management skills, as well as other desired skills. I also have experience working with multiple projects simultaneously and managing them successfully using project management strategies. More than 20 peer-reviewed scientific publications are a demonstration of my strong problem-solving, creative thinking, and analytical skills, resulting in the timely completion of challenging projects. As a computational and analytical physicist, I am confident that my skills and qualifications will make me an asset to your company/institution.
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