Assessing the Extrapolation Capability of Template-Free Retrosynthesis Models

Despite the acknowledged capability of template-free models in exploring unseen reaction spaces compared to template-based models for retrosynthesis prediction, their ability to venture beyond established boundaries remains relatively uncharted. In this study, we empirically assess the extrapolation capability of state-of-the-art template-free models by meticulously assembling an extensive set of out-of-distribution (OOD) reactions. Our findings demonstrate that while template-free models exhibit potential in predicting precursors with novel synthesis rules, their top-10 exact-match accuracy in OOD reactions is strikingly modest (< 1%). Furthermore, despite the capability of generating novel reactions, our investigation highlights a recurring issue where more than half of the novel reactions predicted by template-free models are chemically implausible. Consequently, we advocate for the future development of template-free models that integrate considerations of chemical feasibility when navigating unexplored regions of reaction space.

Explaining How Deep Neural Networks Forget by Deep Visualization

Explaining the behaviors of deep neural networks, usually considered as black boxes, is critical especially when they are now being adopted over diverse aspects of human life. Taking the advantages of interpretable machine learning (interpretable ML), this paper proposes a novel tool called Catastrophic Forgetting Dissector (or CFD) to explain catastrophic forgetting in continual learning settings. We also introduce a new method called Critical Freezing based on the observations of our tool. Experiments on ResNet articulate how catastrophic forgetting happens, particularly showing which components of this famous network are forgetting. Our new continual learning algorithm defeats various recent techniques by a significant margin, proving the capability of the investigation. Critical freezing not only attacks catastrophic forgetting but also exposes explainability.

Dissecting Catastrophic Forgetting in Continual Learning by Deep Visualization

Interpreting the behaviors of Deep Neural Networks (usually considered as a black box) is critical especially when they are now being widely adopted over diverse aspects of human life. Taking the advancements from Explainable Artificial Intelligent, this paper proposes a novel technique called Auto DeepVis to dissect catastrophic forgetting in continual learning. A new method to deal with catastrophic forgetting named critical freezing is also introduced upon investigating the dilemma by Auto DeepVis. Experiments on a captioning model meticulously present how catastrophic forgetting happens, particularly showing which components are forgetting or changing. The effectiveness of our technique is then assessed; and more precisely, critical freezing claims the best performance on both previous and coming tasks over baselines, proving the capability of the investigation. Our techniques could not only be supplementary to existing solutions for completely eradicating catastrophic forgetting for life-long learning but also explainable.