Being able to predict the course of arbitrary chemical reactions is essential to the theory and applications of organic chemistry. Previous approaches are not high-throughput, are not generalizable or scalable, or lack sufficient data to be effective. We describe single mechanistic reactions as concerted electron movements from an electron orbital source to an electron orbital sink. We use an existing rule-based expert system to derive a dataset consisting of 2,989 productive mechanistic steps and 6.14 million non-productive mechanistic steps. We then pose identifying productive mechanistic steps as a ranking problem: rank potential orbital interactions such that the top ranked interactions yield the major products.

We study the interplay between sequential decision making and avoiding discrimination against protected groups, when examples arrive online and do not follow distributional assumptions. We consider the most basic extension of classical online learning: Given a class of predictors that are individually non-discriminatory with respect to a particular metric, how can we combine them to perform as well as the best predictor, while preserving non-discrimination? Surprisingly we show that this task is unachievable for the prevalent notion of "equalized odds" that requires equal false negative rates and equal false positive rates across groups. On the positive side, for another notion of non-discrimination, "equalized error rates", we show that running separate instances of the classical multiplicative weights algorithm for each group achieves this guarantee. Interestingly, even for this notion, we show that algorithms with stronger performance guarantees than multiplicative weights cannot preserve non-discrimination.

The machine learning community has become increasingly concerned with the potential for bias and discrimination in predictive models. This has motivated a growing line of work on what it means for a classification procedure to be "fair." In this paper, we investigate the tension between minimizing error disparity across different population groups while maintaining calibrated probability estimates. We show that calibration is compatible only with a single error constraint (i.e. These unsettling findings, which extend and generalize existing results, are empirically confirmed on several datasets.

We introduce a new objective function for pool-based Bayesian active learning with probabilistic hypotheses. This objective function, called the policy Gibbs error, is the expected error rate of a random classifier drawn from the prior distribution on the examples adaptively selected by the active learning policy. Exact maximization of the policy Gibbs error is hard, so we propose a greedy strategy that maximizes the Gibbs error at each iteration, where the Gibbs error on an instance is the expected error of a random classifier selected from the posterior label distribution on that instance. We apply this maximum Gibbs error criterion to three active learning scenarios: non-adaptive, adaptive, and batch active learning. In each scenario, we prove that the criterion achieves near-maximal policy Gibbs error when constrained to a fixed budget.

Recent advances in generative modeling have led to an increased interest in the study of statistical divergences as means of model comparison. Commonly used evaluation methods, such as the Frechet Inception Distance (FID), correlate well with the perceived quality of samples and are sensitive to mode dropping. However, these metrics are unable to distinguish between different failure cases since they only yield one-dimensional scores. We propose a novel definition of precision and recall for distributions which disentangles the divergence into two separate dimensions. The proposed notion is intuitive, retains desirable properties, and naturally leads to an efficient algorithm that can be used to evaluate generative models.

For classifying time series, a nearest-neighbor approach is widely used in practice with performance often competitive with or better than more elaborate methods such as neural networks, decision trees, and support vector machines. We develop theoretical justification for the effectiveness of nearest-neighbor-like classification of time series. Our guiding hypothesis is that in many applications, such as forecasting which topics will become trends on Twitter, there aren't actually that many prototypical time series to begin with, relative to the number of time series we have access to, e.g., topics become trends on Twitter only in a few distinct manners whereas we can collect massive amounts of Twitter data. To operationalize this hypothesis, we propose a latent source model for time series, which naturally leads to a weighted majority voting" classification rule that can be approximated by a nearest-neighbor classifier. We establish nonasymptotic performance guarantees of both weighted majority voting and nearest-neighbor classification under our model accounting for how much of the time series we observe and the model complexity. Experimental results on synthetic data show weighted majority voting achieving the same misclassification rate as nearest-neighbor classification while observing less of the time series. We then use weighted majority to forecast which news topics on Twitter become trends, where we are able to detect such "trending topics" in advance of Twitter 79% of the time, with a mean early advantage of 1 hour and 26 minutes, a true positive rate of 95%, and a false positive rate of 4%." Papers published at the Neural Information Processing Systems Conference.

We propose a fast algorithm for ridge regression when the number of features is much larger than the number of observations ($p \gg n$). The standard way to solve ridge regression in this setting works in the dual space and gives a running time of $O(n 2p)$. Our algorithm (SRHT-DRR) runs in time $O(np\log(n))$ and works by preconditioning the design matrix by a Randomized Walsh-Hadamard Transform with a subsequent subsampling of features. We provide risk bounds for our SRHT-DRR algorithm in the fixed design setting and show experimental results on synthetic and real datasets. Papers published at the Neural Information Processing Systems Conference.

The Equalized Odds (for short, EO) is one of the most popular measures of discrimination used in the supervised learning setting. It ascertains fairness through the balance of the misclassification rates (false positive and negative) across the protected groups -- e.g., in the context of law enforcement, an African-American defendant who would not commit a future crime will have an equal opportunity of being released, compared to a non-recidivating Caucasian defendant. Despite this noble goal, it has been acknowledged in the literature that statistical tests based on the EO are oblivious to the underlying causal mechanisms that generated the disparity in the first place (Hardt et al. 2016). This leads to a critical disconnect between statistical measures readable from the data and the meaning of discrimination in the legal system, where compelling evidence that the observed disparity is tied to a specific causal process deemed unfair by society is required to characterize discrimination. The goal of this paper is to develop a principled approach to connect the statistical disparities characterized by the EO and the underlying, elusive, and frequently unobserved, causal mechanisms that generated such inequality.

Ridge leverage scores provide a balance between low-rank approximation and regularization, and are ubiquitous in randomized linear algebra and machine learning. Deterministic algorithms are also of interest in the moderately big data regime, because deterministic algorithms provide interpretability to the practitioner by having no failure probability and always returning the same results. We provide provable guarantees for deterministic column sampling using ridge leverage scores. The matrix sketch returned by our algorithm is a column subset of the original matrix, yielding additional interpretability. Like the randomized counterparts, the deterministic algorithm provides $(1 \epsilon)$ error column subset selection, $(1 \epsilon)$ error projection-cost preservation, and an additive-multiplicative spectral bound.

Performance metrics for binary classification are designed to capture tradeoffs between four fundamental population quantities: true positives, false positives, true negatives and false negatives. Despite significant interest from theoretical and applied communities, little is known about either optimal classifiers or consistent algorithms for optimizing binary classification performance metrics beyond a few special cases. We consider a fairly large family of performance metrics given by ratios of linear combinations of the four fundamental population quantities. This family includes many well known binary classification metrics such as classification accuracy, AM measure, F-measure and the Jaccard similarity coefficient as special cases. Our analysis identifies the optimal classifiers as the sign of the thresholded conditional probability of the positive class, with a performance metric-dependent threshold.