AugLoss: A Learning Methodology for Real-World Dataset Corruption

Deep Learning (DL) models achieve great successes in many domains. However, DL models increasingly face safety and robustness concerns, including noisy labeling in the training stage and feature distribution shifts in the testing stage. Previous works made significant progress in addressing these problems, but the focus has largely been on developing solutions for only one problem at a time. For example, recent work has argued for the use of tunable robust loss functions to mitigate label noise, and data augmentation (e.g., AugMix) to combat distribution shifts. As a step towards addressing both problems simultaneously, we introduce AugLoss, a simple but effective methodology that achieves robustness against both train-time noisy labeling and test-time feature distribution shifts by unifying data augmentation and robust loss functions. We conduct comprehensive experiments in varied settings of real-world dataset corruption to showcase the gains achieved by AugLoss compared to previous state-of-the-art methods. Lastly, we hope this work will open new directions for designing more robust and reliable DL models under real-world corruptions.

Towards Conditional Generation of Minimal Action Potential Pathways for Molecular Dynamics

In this paper, we utilized generative models, and reformulate it for problems in molecular dynamics (MD) simulation, by introducing an MD potential energy component to our generative model. By incorporating potential energy as calculated from TorchMD into a conditional generative framework, we attempt to construct a low-potential energy route of transformation between the helix~$\rightarrow$~coil structures of a protein. We show how to add an additional loss function to conditional generative models, motivated by potential energy of molecular configurations, and also present an optimization technique for such an augmented loss function. Our results show the benefit of this additional loss term on synthesizing realistic molecular trajectories.