Adam has become one of the most favored optimizers in deep learning problems.

The properties of complexes with transuranium elements have long been the object of research in various fields of chemistry. However, their experimental study is complicated by their rarity, high cost and special conditions necessary for working with such elements, and the complexity of quantum chemical calculations does not allow their use for large systems. To overcome these problems, we used modern machine learning methods to create a novel neural network architecture that allows to use available experimental data on a number of elements and thus significantly improve the quality of the resulting models. We also described the applicability domain of the presented model and identified the molecular fragments that most influence the stability of the complexes.

The solution of linear inverse problems arising, for example, in signal and image processing is a challenging problem since the ill-conditioning amplifies the noise on the data. Recently introduced algorithms based on deep learning overwhelm the more traditional model-based approaches, but they typically suffer from instability with respect to data perturbation. In this paper, we theoretically analyze the trade-off between neural networks stability and accuracy in the solution of linear inverse problems. Moreover, we propose different supervised and unsupervised solutions to increase network stability that maintains good accuracy by inheriting, in the network training, regularization from a model-based iterative scheme. Extensive numerical experiments on image deblurring confirm the theoretical results and the effectiveness of the proposed deep learning-based solutions to stably solve noisy inverse problems.