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William J. Welch

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Machine Learning Applications astro-ph.SR Computation Computer Vision

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preprint2026arXiv

Bayesian Optimization in Linear Time

Bayesian optimization is a sequential method for minimizing objective functions that are expensive to evaluate and about which few assumptions can be made. By using all gathered data to train a Gaussian process model for the function and adaptively employing a mixture of global exploration and local exploitation, this method has been used for optimization in many fields including machine learning, automotive engineering and reinforcement learning. However, the standard method suffers from two problems: 1) with cubic computational complexity in the training-set size it eventually becomes computationally infeasible to train the model, and 2) globally modeling the objective function is not necessarily optimal given the local nature of minimization. Using flexible and recursive binary partitioning of the search space, we adapt both the modeling and acquisitive aspects of standard Bayesian optimization to work harmoniously with the partitioning scheme, thereby ameliorating both standard shortcomings. We compare our method against a commonly used Bayesian optimization library on seven challenging test functions, ranging in dimensionality from $6$ to $124$, and show that our method achieves superior optimization performance in all tests. In addition our method has linear computational complexity.

preprint2022arXiv

Efficient Subsampling of Realistic Images From GANs Conditional on a Class or a Continuous Variable

Recently, subsampling or refining images generated from unconditional GANs has been actively studied to improve the overall image quality. Unfortunately, these methods are often observed less effective or inefficient in handling conditional GANs (cGANs) -- conditioning on a class (aka class-conditional GANs) or a continuous variable (aka continuous cGANs or CcGANs). In this work, we introduce an effective and efficient subsampling scheme, named conditional density ratio-guided rejection sampling (cDR-RS), to sample high-quality images from cGANs. Specifically, we first develop a novel conditional density ratio estimation method, termed cDRE-F-cSP, by proposing the conditional Softplus (cSP) loss and an improved feature extraction mechanism. We then derive the error bound of a density ratio model trained with the cSP loss. Finally, we accept or reject a fake image in terms of its estimated conditional density ratio. A filtering scheme is also developed to increase fake images' label consistency without losing diversity when sampling from CcGANs. We extensively test the effectiveness and efficiency of cDR-RS in sampling from both class-conditional GANs and CcGANs on five benchmark datasets. When sampling from class-conditional GANs, cDR-RS outperforms modern state-of-the-art methods by a large margin (except DRE-F-SP+RS) in terms of effectiveness. Although the effectiveness of cDR-RS is often comparable to that of DRE-F-SP+RS, cDR-RS is substantially more efficient. When sampling from CcGANs, the superiority of cDR-RS is even more noticeable in terms of both effectiveness and efficiency. Notably, with the consumption of reasonable computational resources, cDR-RS can substantially reduce Label Score without decreasing the diversity of CcGAN-generated images, while other methods often need to trade much diversity for slightly improved Label Score.

preprint2020arXiv

Subsampling Generative Adversarial Networks: Density Ratio Estimation in Feature Space with Softplus Loss

Filtering out unrealistic images from trained generative adversarial networks (GANs) has attracted considerable attention recently. Two density ratio based subsampling methods---Discriminator Rejection Sampling (DRS) and Metropolis-Hastings GAN (MH-GAN)---were recently proposed, and their effectiveness in improving GANs was demonstrated on multiple datasets. However, DRS and MH-GAN are based on discriminator based density ratio estimation (DRE) methods, so they may not work well if the discriminator in the trained GAN is far from optimal. Moreover, they do not apply to some GANs (e.g., MMD-GAN). In this paper, we propose a novel Softplus (SP) loss for DRE. Based on it, we develop a sample-based DRE method in a feature space learned by a specially designed and pre-trained ResNet-34 (DRE-F-SP). We derive the rate of convergence of a density ratio model trained under the SP loss. Then, we propose three different density ratio subsampling methods (DRE-F-SP+RS, DRE-F-SP+MH, and DRE-F-SP+SIR) for GANs based on DRE-F-SP. Our subsampling methods do not rely on the optimality of the discriminator and are suitable for all types of GANs. We empirically show our subsampling approach can substantially outperform DRS and MH-GAN on a synthetic dataset and the CIFAR-10 dataset, using multiple GANs.

preprint2015arXiv

Ensembling classification models based on phalanxes of variables with applications in drug discovery

Statistical detection of a rare class of objects in a two-class classification problem can pose several challenges. Because the class of interest is rare in the training data, there is relatively little information in the known class response labels for model building. At the same time the available explanatory variables are often moderately high dimensional. In the four assays of our drug-discovery application, compounds are active or not against a specific biological target, such as lung cancer tumor cells, and active compounds are rare. Several sets of chemical descriptor variables from computational chemistry are available to classify the active versus inactive class; each can have up to thousands of variables characterizing molecular structure of the compounds. The statistical challenge is to make use of the richness of the explanatory variables in the presence of scant response information. Our algorithm divides the explanatory variables into subsets adaptively and passes each subset to a base classifier. The various base classifiers are then ensembled to produce one model to rank new objects by their estimated probabilities of belonging to the rare class of interest. The essence of the algorithm is to choose the subsets such that variables in the same group work well together; we call such groups phalanxes.

preprint2015arXiv

Resolving Protoplanetary Disks at Millimeter Wavelengths by CARMA

We present continuum observations at 1.3 and 2.7 mm using the Combined Array for Research in Millimeter-wave Astronomy (CARMA) toward six protoplanetary disks in the Taurus molecular cloud: CI Tau, DL Tau, DO Tau, FT Tau, Haro 6-13, and HL Tau. We constrain physical properties of the disks with Bayesian inference using two disk models; flared power-law disk model and flared accretion disk model. Comparing the physical properties, we find that the more extended disks are less flared and that the dust opacity spectral index (beta) is smaller in the less massive disks. In addition, disks with a steeper mid-plane density gradient have a smaller beta, which suggests that grains grow and radially move. Furthermore, we compare the two disk models quantitatively and find that the accretion disk model provides a better fit overall. We also discuss the possibilities of substructures on three extended protoplanetary disks.

preprint2012arXiv

Efficient, adaptive cross-validation for tuning and comparing models, with application to drug discovery

Cross-validation (CV) is widely used for tuning a model with respect to user-selected parameters and for selecting a "best" model. For example, the method of $k$-nearest neighbors requires the user to choose $k$, the number of neighbors, and a neural network has several tuning parameters controlling the network complexity. Once such parameters are optimized for a particular data set, the next step is often to compare the various optimized models and choose the method with the best predictive performance. Both tuning and model selection boil down to comparing models, either across different values of the tuning parameters or across different classes of statistical models and/or sets of explanatory variables. For multiple large sets of data, like the PubChem drug discovery cheminformatics data which motivated this work, reliable CV comparisons are computationally demanding, or even infeasible. In this paper we develop an efficient sequential methodology for model comparison based on CV. It also takes into account the randomness in CV. The number of models is reduced via an adaptive, multiplicity-adjusted sequential algorithm, where poor performers are quickly eliminated. By exploiting matching of individual observations, it is sometimes even possible to establish the statistically significant inferiority of some models with just one execution of CV.