AISTATS 2020 论文列表

International Conference on Artificial Intelligence and Statistics

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423篇论文

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A Deep Generative Model for Fragment-Based Molecule Generation

Marco Podda, Davide Bacciu, Alessio Micheli

展开摘要

Molecule generation is a challenging open problem in cheminformatics. Currently, deep generative approaches addressing the challenge belong to two broad categories, differing in how molecules are represented. One approach encodes molecular graphs as strings of text, and learns their corresponding character-based language model. Another, more expressive, approach operates directly on the molecular graph. In this work, we address two limitations of the former: generation of invalid and duplicate molecules. To improve validity rates, we develop a language model for small molecular substructures called fragments, loosely inspired by the well-known paradigm of Fragment-Based Drug Design. In other words, we generate molecules fragment by fragment, instead of atom by atom. To improve uniqueness rates, we present a frequency-based masking strategy that helps generate molecules with infrequent fragments. We show experimentally that our model largely outperforms other language model-based competitors, reaching state-of-the-art performances typical of graph-based approaches. Moreover, generated molecules display molecular properties similar to those in the training sample, even in absence of explicit task-specific supervision.

Poster
A Continuous-time Perspective for Modeling Acceleration in Riemannian Optimization

Foivos Alimisis, Antonio Orvieto, Gary Becigneul, Aurelien Lucchi

展开摘要

We propose a novel second-order ODE as the continuous-time limit of a Riemannian accelerated gradient-based method on a manifold with curvature bounded from below. This ODE can be seen as a generalization of the ODE derived for Euclidean spaces, and can also serve as an analysis tool. We analyze the convergence behavior of this ODE for different types of functions, such as geodesically convex, strongly-convex and weakly-quasi-convex. We demonstrate how such an ODE can be discretized using a semi-implicit and Nesterov-inspired numerical integrator, that empirically yields stable algorithms which are faithful to the continuous-time analysis and exhibit accelerated convergence.

Poster
A Characterization of Mean Squared Error for Estimator with Bagging

Martin Mihelich, Charles Dognin, Yan Shu, Michael Blot

展开摘要

Bagging can significantly improve the generalization performance of unstable machine learning algorithms such as trees or neural networks. Though bagging is now widely used in practice and many empirical studies have explored its behavior, we still know little about the theoretical properties of bagged predictions. In this paper, we theoretically investigate how the bagging method can reduce the Mean Squared Error (MSE) when applied on a statistical estimator. First, we prove that for any estimator, increasing the number of bagged estimators $N$ in the average can only reduce the MSE. This intuitive result, observed empirically and discussed in the literature, has not yet been rigorously proved. Second, we focus on the standard estimator of variance called unbiased sample variance and we develop an exact analytical expression of the MSE for this estimator with bagging. This allows us to rigorously discuss the number of iterations $N$ and the batch size $m$ of the bagging method. From this expression, we state that only if the kurtosis of the distribution is greater than $\frac{3}{2}$, the MSE of the variance estimator can be reduced with bagging. This result is important because it demonstrates that for distribution with low kurtosis, bagging can only deteriorate the performance of a statistical prediction. Finally, we propose a novel general-purpose algorithm to estimate with high precision the variance of a sample.

Poster