MolGrapher: Graph-based Visual Recognition of Chemical Structures.
Proceedings of the IEEE/CVF International Conference on Computer Vision, 2023
An Information Extraction and Knowledge Graph Platform for Accelerating Biochemical Discoveries.
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CoRR, 2019
Semiempirical molecular dynamics (SEMD) simulations: Parameterization and validation for biological systems precursors.
IBM J. Res. Dev., 2018
First Experiences with ab initio Molecular Dynamics on OpenPOWER: The Case of CPMD.
Proceedings of the High Performance Computing, 2016
Enhanced MPSM3 for applications to quantum biological simulations.
Proceedings of the International Conference for High Performance Computing, 2016
Sparse matrix multiplication: The distributed block-compressed sparse row library.
Parallel Comput., 2014
Shedding Light on Lithium/Air Batteries Using Millions of Threads on the BG/Q Supercomputer.
Proceedings of the 2014 IEEE 28th International Parallel and Distributed Processing Symposium, 2014
Early experiences with scientific applications on the IBM Blue Gene/Q supercomputer.
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IBM J. Res. Dev., 2013
Radial numerical integrations based on the sinc function.
Comput. Phys. Commun., 2004