Q2SAR: A Quantum Multiple Kernel Learning Approach for Drug Discovery

Quantitative Structure-Activity Relationship (QSAR) modeling is a cornerstone of computational drug discovery. This research demonstrates the successful application of a Quantum Multiple Kernel Learning (QMKL) framework to enhance QSAR classification, showing a notable performance improvement over classical methods. We apply this methodology to a dataset for identifying DYRK1A kinase inhibitors. The workflow involves converting SMILES representations into numerical molecular descriptors, reducing dimensionality via Principal Component Analysis (PCA), and employing a Support Vector Machine (SVM) trained on an optimized combination of multiple quantum and classical kernels. By benchmarking the QMKL-SVM against a classical Gradient Boosting model, we show that the quantum-enhanced approach achieves a superior AUC score, highlighting its potential to provide a quantum advantage in challenging cheminformatics classification tasks.

Quantum QSAR for drug discovery

Quantitative Structure-Activity Relationship (QSAR) modeling is key in drug discovery, but classical methods face limitations when handling high-dimensional data and capturing complex molecular interactions. This research proposes enhancing QSAR techniques through Quantum Support Vector Machines (QSVMs), which leverage quantum computing principles to process information Hilbert spaces. By using quantum data encoding and quantum kernel functions, we aim to develop more accurate and efficient predictive models.

Considerations about temporal rescaling, discretization, and linearization of RNNs

We explore the mathematical foundations of Recurrent Neural Networks (RNNs) and three fundamental procedures: temporal rescaling, discretization, and linearization. These techniques provide essential tools for characterizing RNN behaviour, enabling insights into temporal dynamics, practical computational implementation, and linear approximations for analysis. We discuss the flexible order of application of these procedures, emphasizing their significance in modelling and analyzing RNNs for computational neuroscience and machine learning applications. We explicitly describe here under what conditions these procedures can be interchangeable.

Recurrent Neural Networks as Electrical Networks, a formalization

Since the 1980s, and particularly with the Hopfield model, recurrent neural networks or RNN became a topic of great interest. The first works of neural networks consisted of simple systems of a few neurons that were commonly simulated through analogue electronic circuits. The passage from the equations to the circuits was carried out directly without justification and subsequent formalisation. The present work shows a way to formally obtain the equivalence between an analogue circuit and a neural network and formalizes the connection between both systems. We also show which are the properties that these electrical networks must satisfy. We can have confidence that the representation in terms of circuits is mathematically equivalent to the equations that represent the network.