Molecular Design beyond Training Data with Novel Extended Objective Functionals of Generative AI Models Driven by Quantum Annealing Computer

Deep generative modeling to stochastically design small molecules is an emerging technology for accelerating drug discovery and development. However, one major issue in molecular generative models is their lower frequency of drug-like compounds. To resolve this problem, we developed a novel framework for optimization of deep generative models integrated with a D-Wave quantum annealing computer, where our Neural Hash Function (NHF) presented herein is used both as the regularization and binarization schemes simultaneously, of which the latter is for transformation between continuous and discrete signals of the classical and quantum neural networks, respectively, in the error evaluation (i.e., objective) function. The compounds generated via the quantum-annealing generative models exhibited higher quality in both validity and drug-likeness than those generated via the fully-classical models, and was further indicated to exceed even the training data in terms of drug-likeness features, without any restraints and conditions to deliberately induce such an optimization. These results indicated an advantage of quantum annealing to aim at a stochastic generator integrated with our novel neural network architectures, for the extended performance of feature space sampling and extraction of characteristic features in drug design.

Autism Spectrum Disorder Screening Using Discriminative Brain Sub-Networks: An Entropic Approach

Autism is one of the most important neurological disorders which leads to problems in a person's social interactions. Improvement of brain imaging technologies and techniques help us to build brain structural and functional networks. Finding networks topology pattern in each of the groups (autism and healthy control) can aid us to achieve an autism disorder screening model. In the present study, we have utilized the genetic algorithm to extract a discriminative sub-network that represents differences between two groups better. In the fitness evaluation phase, for each sub-network, a machine learning model was trained using various entropy features of the sub-network and its performance was measured. Proper model performance implies extracting a good discriminative sub-network. Network entropies can be used as network topological descriptors. The evaluation results indicate the acceptable performance of the proposed screening method based on extracted discriminative sub-networks and the machine learning models succeeded in obtaining a maximum accuracy of 73.1% in structural networks of the UCLA dataset, 82.2% in functional networks of the UCLA dataset, and 66.1% in functional networks of ABIDE datasets.