Sukriti Singh

Austin Tripp, Sergio Bacallado, Sukriti Singh et al. · cambridge

The Tanimoto coefficient is commonly used to measure the similarity between molecules represented as discrete fingerprints, either as a distance metric or a positive definite kernel. While many kernel methods can be accelerated using random feature approximations, at present there is a lack of such approximations for the Tanimoto kernel. In this paper we propose two kinds of novel random features to allow this kernel to scale to large datasets, and in the process discover a novel extension of the kernel to real-valued vectors. We theoretically characterize these random features, and provide error bounds on the spectral norm of the Gram matrix. Experimentally, we show that these random features are effective at approximating the Tanimoto coefficient of real-world datasets and are useful for molecular property prediction and optimization tasks.

Vihari Piratla, Juyeon Heo, Katherine M. Collins et al.

Model explanations can be valuable for interpreting and debugging predictive models. We study a specific kind called Concept Explanations, where the goal is to interpret a model using human-understandable concepts. Although popular for their easy interpretation, concept explanations are known to be noisy. We begin our work by identifying various sources of uncertainty in the estimation pipeline that lead to such noise. We then propose an uncertainty-aware Bayesian estimation method to address these issues, which readily improved the quality of explanations. We demonstrate with theoretical analysis and empirical evaluation that explanations computed by our method are robust to train-time choices while also being label-efficient. Further, our method proved capable of recovering relevant concepts amongst a bank of thousands, in an evaluation with real-datasets and off-the-shelf models, demonstrating its scalability. We believe the improved quality of uncertainty-aware concept explanations make them a strong candidate for more reliable model interpretation. We release our code at https://github.com/vps-anonconfs/uace.