Christopher Gaul

Christopher Gaul, Santiago Cuesta-Lopez

Organic semiconductors are promising materials for cheap, scalable and sustainable electronics, light-emitting diodes and photovoltaics. For organic photovoltaic cells, it is a challenge to find compounds with suitable properties in the vast chemical compound space. For example, the ionization energy should fit to the optical spectrum of sun light, and the energy levels must allow efficient charge transport. Here, a machine-learning model is developed for rapidly and accurately estimating the HOMO and LUMO energies of a given molecular structure. It is build upon the SchNet model (Schütt et al. (2018)) and augmented with a `Set2Set' readout module (Vinyals et al. (2016)). The Set2Set module has more expressive power than sum and average aggregation and is more suitable for the complex quantities under consideration. Most previous models have been trained and evaluated on rather small molecules. Therefore, the second contribution is extending the scope of machine-learning methods by adding also larger molecules from other sources and establishing a consistent train/validation/test split. As a third contribution, we make a multitask ansatz to resolve the problem of different sources coming at different levels of theory. All three contributions in conjunction bring the accuracy of the model close to chemical accuracy.

Christopher Gaul, Eduardo Fidalgo, Enrique Alegre et al.

Accurate automatic screening of minors in unconstrained images requires models robust to distribution shift and resilient to the under-representation of children in public datasets. To address these issues, we propose a multi-task architecture with dedicated under/over-age discrimination tasks based on a frozen FaRL vision-language backbone joined with a compact two-layer MLP that shares features across one age-regression head and four binary underage heads (12, 15, 18, and 21 years). This design focuses on the legally critical age range while keeping the backbone frozen. Class imbalance is mitigated through an $α$-reweighted focal loss and age-balanced mini-batch sampling, while an age gap removes ambiguous samples near thresholds. Evaluation is conducted on our new Overall Underage Benchmark (303k cleaned training images, 110k test images), defining both the "ASORES-39k" restricted overall test, which removes the noisiest domains, and the age estimation wild-shifts test "ASWIFT-20k" of 20k-images, stressing extreme poses ($>$45°), expressions, and low image quality to emulate real-world shifts. Trained on the cleaned overall set with resampling and age gap, our multiage model "F" reduces the mean absolute error on ASORES-39k from 4.175 y (age-only baseline) to 4.068 y and improves under-18 detection from F2 score of 0.801 to 0.857 at 1% false-adult rate. Under the ASWIFT-20k, the same configuration nearly sustains 0.99 recall while F2 rises from 0.742 to 0.833, demonstrating robustness to domain shift.