Recent advances in maximizing mutual information (MI) between the source and target have demonstrated its effectiveness in text generation. However, previous works paid little attention to modeling the backward network of MI (i.e., dependency from the target to the source), which is crucial to the tightness of the variational information maximization lower bound. In this paper, we propose Adversarial Mutual Information (AMI): a text generation framework which is formed as a novel saddle point (min-max) optimization aiming to identify joint interactions between the source and target. Within this framework, the forward and backward networks are able to iteratively promote or demote each other's generated instances by comparing the real and synthetic data distributions. We also develop a latent noise sampling strategy that leverages random variations at the high-level semantic space to enhance the long term dependency in the generation process. Extensive experiments based on different text generation tasks demonstrate that the proposed AMI framework can significantly outperform several strong baselines, and we also show that AMI has potential to lead to a tighter lower bound of maximum mutual information for the variational information maximization problem.

Designing compounds with desired properties is a key element of the drug discovery process. However, measuring progress in the field has been challenging due to the lack of realistic retrospective benchmarks, and the large cost of prospective validation. To close this gap, we propose a benchmark based on docking, a popular computational method for assessing molecule binding to a protein. Concretely, the goal is to generate drug-like molecules that are scored highly by SMINA, a popular docking software. We observe that popular graph-based generative models fail to generate molecules with a high docking score when trained using a realistically sized training set. This suggests a limitation of the current incarnation of models for de novo drug design. Finally, we propose a simplified version of the benchmark based on a simpler scoring function, and show that the tested models are able to partially solve it. We release the benchmark as an easy to use package available at https://github.com/cieplinski-tobiasz/smina-docking-benchmark. We hope that our benchmark will serve as a stepping stone towards the goal of automatically generating promising drug candidates.

Determinantal point processes (DPPs) are a useful probabilistic model for selecting a small diverse subset out of a large collection of items, with applications in summarization, stochastic optimization, active learning and more. Given a kernel function and a subset size $k$, our goal is to sample $k$ out of $n$ items with probability proportional to the determinant of the kernel matrix induced by the subset (a.k.a. $k$-DPP). Existing $k$-DPP sampling algorithms require an expensive preprocessing step which involves multiple passes over all $n$ items, making it infeasible for large datasets. A na\"ive heuristic addressing this problem is to uniformly subsample a fraction of the data and perform $k$-DPP sampling only on those items, however this method offers no guarantee that the produced sample will even approximately resemble the target distribution over the original dataset. In this paper, we develop an algorithm which adaptively builds a sufficiently large uniform sample of data that is then used to efficiently generate a smaller set of $k$ items, while ensuring that this set is drawn exactly from the target distribution defined on all $n$ items. We show empirically that our algorithm produces a $k$-DPP sample after observing only a small fraction of all elements, leading to several orders of magnitude faster performance compared to the state-of-the-art.

Neural networks are among the most powerful nonlinear models used to address supervised learning problems. Similar to most machine learning algorithms, neural networks produce point predictions and do not provide any prediction interval which includes an unobserved response value with a specified probability. In this paper, we proposed the $k$-fold prediction interval method to construct prediction intervals for neural networks based on $k$-fold cross validation. Simulation studies and analysis of 10 real datasets are used to compare the finite-sample properties of the prediction intervals produced by the proposed method and the split conformal (SC) method. The results suggest that the proposed method tends to produce narrower prediction intervals compared to the SC method while maintaining the same coverage probability. Our experimental results also reveal that the proposed $k$-fold prediction interval method produces effective prediction intervals and is especially advantageous relative to competing approaches when the number of training observations is limited.

We propose a new probabilistic method for unsupervised recovery of corrupted data. Given a large ensemble of degraded samples, our method recovers accurate posteriors of clean values, allowing the exploration of the manifold of possible reconstructed data and hence characterising the underlying uncertainty. In this setting, direct application of classical variational methods often gives rise to collapsed densities that do not adequately explore the solution space. Instead, we derive our novel reduced entropy condition approximate inference method that results in rich posteriors. We test our model in a data recovery task under the common setting of missing values and noise, demonstrating superior performance to existing variational methods for imputation and de-noising with different real data sets.

Algorithms are commonly used to predict outcomes under a particular decision or intervention, such as predicting whether an offender will succeed on parole if placed under minimal supervision. Generally, to learn such counterfactual prediction models from observational data on historical decisions and corresponding outcomes, one must measure all factors that jointly affect the outcomes and the decision taken. Motivated by decision support applications, we study the counterfactual prediction task in the setting where all relevant factors are captured in the historical data, but it is either undesirable or impermissible to use some such factors in the prediction model. We refer to this setting as runtime confounding. We propose a doubly-robust procedure for learning counterfactual prediction models in this setting. Our theoretical analysis and experimental results suggest that our method often outperforms competing approaches. We also present a validation procedure for evaluating the performance of counterfactual prediction methods.

Learning the joint probability of random variables (RVs) lies at the heart of statistical signal processing and machine learning. However, direct nonparametric estimation for high-dimensional joint probability is in general impossible, due to the curse of dimensionality. Recent work has proposed to recover the joint probability mass function (PMF) of an arbitrary number of RVs from three-dimensional marginals, leveraging the algebraic properties of low-rank tensor decomposition and the (unknown) dependence among the RVs. Nonetheless, accurately estimating three-dimensional marginals can still be costly in terms of sample complexity, affecting the performance of this line of work in practice in the sample-starved regime. Using three-dimensional marginals also involves challenging tensor decomposition problems whose tractability is unclear. This work puts forth a new framework for learning the joint PMF using only pairwise marginals, which naturally enjoys a lower sample complexity relative to the third-order ones. A coupled nonnegative matrix factorization (CNMF) framework is developed, and its joint PMF recovery guarantees under various conditions are analyzed. Our method also features a Gram-Schmidt (GS)-like algorithm that exhibits competitive runtime performance. The algorithm is shown to provably recover the joint PMF up to bounded error in finite iterations, under reasonable conditions. It is also shown that a recently proposed economical expectation maximization (EM) algorithm guarantees to improve upon the GS-like algorithm's output, thereby further lifting up the accuracy and efficiency. Real-data experiments are employed to showcase the effectiveness.

This paper introduces MDP homomorphic networks for deep reinforcement learning. MDP homomorphic networks are neural networks that are equivariant under symmetries in the joint state-action space of an MDP. Current approaches to deep reinforcement learning do not usually exploit knowledge about such structure. By building this prior knowledge into policy and value networks using an equivariance constraint, we can reduce the size of the solution space. We specifically focus on group-structured symmetries (invertible transformations). Additionally, we introduce an easy method for constructing equivariant network layers numerically, so the system designer need not solve the constraints by hand, as is typically done. We construct MDP homomorphic MLPs and CNNs that are equivariant under either a group of reflections or rotations. We show that such networks converge faster than unstructured baselines on CartPole, a grid world and Pong.

Graph Neural Networks (GNNs) have achieved state-of-the-art results on many graph analysis tasks such as node classification and link prediction. However, important unsupervised problems on graphs, such as graph clustering, have proved more resistant to advances in GNNs. In this paper, we study unsupervised training of GNN pooling in terms of their clustering capabilities. We start by drawing a connection between graph clustering and graph pooling: intuitively, a good graph clustering is what one would expect from a GNN pooling layer. Counterintuitively, we show that this is not true for state-of-the-art pooling methods, such as MinCut pooling. To address these deficiencies, we introduce Deep Modularity Networks (DMoN), an unsupervised pooling method inspired by the modularity measure of clustering quality, and show how it tackles recovery of the challenging clustering structure of real-world graphs. In order to clarify the regimes where existing methods fail, we carefully design a set of experiments on synthetic data which show that DMoN is able to jointly leverage the signal from the graph structure and node attributes. Similarly, on real-world data, we show that DMoN produces high quality clusters which correlate strongly with ground truth labels, achieving state-of-the-art results.

Our original motivation was functional gradient learning of additive models in gradient boosting (Friedman, 2001). In This paper presents a framework of successive our framework, essentially, training proceeds with repeating functional gradient optimization for training nonconvex a local search, which limits the searched parameter space to models such as neural networks, where the functional neighborhood of the current parameter at each training is driven by mirror descent in a function iteration, instead of searching the entire space at once as space. We provide a theoretical analysis and empirical the standard method does. This is analogous to ε-boosting study of the training method derived from where the use of a very small step-size (for successively this framework. It is shown that the method leads expanding the ensemble of weak functions) is known to to better performance than that of standard training achieve better generalization (Friedman, 2001).