No abstract

The RXN for Chemistry project, initiated by IBM Research Europe – Zurich in 2017, aimed to develop a series of digital assets using machine learning techniques to promote the use of data-driven methodologies in synthetic organic chemistry. This research adopts an innovative concept by treating chemical reaction data as language records, treating the prediction of a synthetic organic chemistry reaction as a translation task between precursor and product languages. Over the years, the IBM Research team has successfully developed language models for various applications including forward reaction prediction, retrosynthesis, reaction classification, atom-mapping, procedure extraction from text, inference of experimental protocols and its use in programming commercial automation hardware to implement an autonomous chemical laboratory. Furthermore, the project has recently incorporated biochemical data in training models for greener and more sustainable chemical reactions. The remarkable ease of constructing prediction models and continually enhancing them through data augmentation with minimal human intervention has led to the widespread adoption of language model technologies, facilitating the digitalization of chemistry in diverse industrial sectors such as pharmaceuticals and chemical manufacturing. This manuscript provides a concise overview of the scientific components that contributed to the prestigious Sandmeyer Award in 2022

We present parallel algorithms and data structures for three fundamental operations in Numerical Linear Algebra: (i) Gaussian and CountSketch random projections and their combination, (ii) computation of the Gram matrix and (iii) computation of the squared row norms of the product of two matrices, with a special focus on "tall-andskinny" matrices, which arise in many applications. We provide a detailed analysis of the ubiquitous CountSketch transform and its combination with Gaussian random projections, accounting for memory requirements, computational complexity and workload balancing. We also demonstrate how these results can be applied to column subset selection, least squares regression and leverage scores computation. These tools have been implemented in pylspack, a publicly available Python package, 1 whose core is written in C++ and parallelized with OpenMP, and which is compatible with standard matrix data structures of SciPy and NumPy. Extensive numerical experiments indicate that the proposed algorithms scale well and signi cantly outperform existing libraries for tall-and-skinny matrices.

We present parallel algorithms and data structures for three fundamental operations in Numerical Linear Algebra: (i) Gaussian and CountSketch random projections and their combination, (ii) computation of the Gram matrix and (iii) computation of the squared row norms of the product of two matrices, with a special focus on “tall-and-skinny” matrices, which arise in many applications. We provide a detailed analysis of the ubiquitous CountSketch transform and its combination with Gaussian random projections, accounting for memory requirements, computational complexity and workload balancing. We also demonstrate how these results can be applied to column subset selection, least squares regression and leverage scores computation. These tools have been implemented in pylspack , a publicly available Python package, 1 whose core is written in C++ and parallelized with OpenMP, and which is compatible with standard matrix data structures of SciPy and NumPy. Extensive numerical experiments indicate that the proposed algorithms scale well and significantly outperform existing libraries for tall-and-skinny matrices.