Natalia Dyubankova

Savvas Varsamopoulos, Evan Philip, Herman W. T. van Vlijmen et al.

We propose a quantum algorithm for `extremal learning', which is the process of finding the input to a hidden function that extremizes the function output, without having direct access to the hidden function, given only partial input-output (training) data. The algorithm, called quantum extremal learning (QEL), consists of a parametric quantum circuit that is variationally trained to model data input-output relationships and where a trainable quantum feature map, that encodes the input data, is analytically differentiated in order to find the coordinate that extremizes the model. This enables the combination of established quantum machine learning modelling with established quantum optimization, on a single circuit/quantum computer. We have tested our algorithm on a range of classical datasets based on either discrete or continuous input variables, both of which are compatible with the algorithm. In case of discrete variables, we test our algorithm on synthetic problems formulated based on Max-Cut problem generators and also considering higher order correlations in the input-output relationships. In case of the continuous variables, we test our algorithm on synthetic datasets in 1D and simple ordinary differential functions. We find that the algorithm is able to successfully find the extremal value of such problems, even when the training dataset is sparse or a small fraction of the input configuration space. We additionally show how the algorithm can be used for much more general cases of higher dimensionality, complex differential equations, and with full flexibility in the choice of both modeling and optimization ansatz. We envision that due to its general framework and simple construction, the QEL algorithm will be able to solve a wide variety of applications in different fields, opening up areas of further research.

Philipp Seidl, Philipp Renz, Natalia Dyubankova et al.

Finding synthesis routes for molecules of interest is an essential step in the discovery of new drugs and materials. To find such routes, computer-assisted synthesis planning (CASP) methods are employed which rely on a model of chemical reactivity. In this study, we model single-step retrosynthesis in a template-based approach using modern Hopfield networks (MHNs). We adapt MHNs to associate different modalities, reaction templates and molecules, which allows the model to leverage structural information about reaction templates. This approach significantly improves the performance of template relevance prediction, especially for templates with few or zero training examples. With inference speed several times faster than that of baseline methods, we improve predictive performance for top-k exact match accuracy for $\mathrm{k}\geq5$ in the retrosynthesis benchmark USPTO-50k.