Welcoming Rohit Goswami to lab COSMO!

Rohit comes to COSMO as he finalizes his doctoral studies at the University of Iceland under the supervision of Prof. Hannes Jónsson. His doctoral research, conducted partly within the scope of the EU-funded ReaxPro project, has focused on developing Gaussian Process Regression methods for accelerating potential energy surface saddle searches and advancing adaptive Kinetic Monte Carlo techniques, including robust uncertainty estimations. This work aims to enable large-scale system simulations that approach DFT accuracy with significantly reduced computational cost.

Rohit brings a rich background in scientific software development. He has played a leading role in the development of several key open-source projects, including F2PY (the widely used tool for bridging Python and Fortran), EON (for simulating the long-timescale evolution of atomic scale systems), and d-SEAMS/PySEAMS (for graph-theoretic structural analysis of molecular dynamics simulations, with Rohit as a co-creator of d-SEAMS). He has also contributed to other impactful software like Flowy (for probabilistic lava emplacement prediction). Rohit's further interests and contributions include Fortran compilers such as LFortran, Python/C++ interoperability and other inter-language communication approaches, and performance management in scientific computing (e.g., using ASV ). His previous work also includes an Icelandic Research Fund (IRF) grant for exploring Bayesian machine learning methods for magnetic systems, and affiliations with the Indian Institute of Technology, Kanpur.

At COSMO, Rohit will be a key contributor to the Metatensor codebase. He will focus on managing its integration and optimizing its performance across the wider ecosystem, including Metatrain and Metatomic, as part of an important PASC (Platform for Advanced Scientific Computing) project. We are thrilled to have Rohit join our team and are excited about the wealth of experience and fresh perspectives he brings. We wish him all the best for his work and future endeavors at Lab COSMO!