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We propose a hierarchical normalizing flow model for generating molecular graphs. The model produces new molecular structures from a single-node graph by recursively splitting every node into two. All operations are invertible and can be used as plug-and-play modules. The hierarchical nature of the latent codes allows for precise changes in the resulting graph: perturbations in the first layer cause global structural changes, while perturbations in the consequent layers change the resulting molecule only marginally. Proposed model outperforms existing generative graph models on the distribution learning task. We also show successful experiments on global and constrained optimization of chemical properties using latent codes of the model.

AAAI 2021

MolGrow: A Graph Normalizing Flow for Hierarchical Molecular Generation

The purpose of the AAAI conference series is to promote research in Artificial Intelligence (AI) and foster scientific exchange between researchers, practitioners, scientists, students, and engineers across the entirety of AI and its affiliated disciplines. AAAI-23 is the Thirty-Seventh AAAI Conference on Artificial Intelligence. The theme of this conference is to create collaborative bridges within and beyond AI. Like previous AAAI conferences, AAAI-23 will feature technical paper presentations, special tracks, invited speakers, workshops, tutorials, poster sessions, senior member presentations, competitions, and exhibit programs, and two new activities: a Bridge Program and a Lab Program. Many of these activities are tailored to the theme of bridges and all are selected according to the highest standards, with additional programs for students and young researchers. 
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AAAI 2023

The purpose of the AAAI conference series is to promote research in Artificial Intelligence (AI) and foster scientific exchange between researchers, practitioners, scientists, students, and engineers across the entirety of AI and its affiliated disciplines.

technical paper

The purpose of the AAAI conference is to promote research in artificial intelligence (AI) and scientific exchange among AI researchers, practitioners, scientists, and engineers in affiliated disciplines. 

Scores based on Shapley values are widely used for providing explanations to classification results over machine learning models. A prime example of this is the influential SHAP-score, a version of the Shapley value that can help explain the result of a learned model on a specific entity by assigning a score to every feature. While in general computing Shapley values is a computationally intractable problem, it has recently been claimed that the SHAP-score can be computed in polynomial time over the class of decision trees. In this paper, we provide a proof of a stronger result over Boolean models: the SHAP-score can be computed in polynomial time over deterministic and decomposable Boolean circuits. Such circuits, also known as tractable Boolean circuits, generalize a wide range of Boolean circuits and binary decision diagrams classes, including binary decision trees, Ordered Binary Decision Diagrams (OBDDs) and Free Binary Decision Diagrams (FBDDs). We also establish the computational limits of the notion of SHAP-score by observing that, under a mild condition, computing it over a class of Boolean models is always polynomially as hard as the model counting problem for that class. This implies that both determinism and decomposability are essential properties for the circuits that we consider, as removing one or the other renders the problem of computing the SHAP-score intractable (namely, #P-hard).

The Tractability of SHAP-Score-Based Explanations for Classification over Deterministic and Decomposable Boolean Circuits

Fairness in machine learning is getting rising attention as it is directly related to real-world applications and social problems. Recent methods have been explored to alleviate the discrimination between certain demographic groups that are characterized by sensitive attributes (such as race, age, or gender). Some studies have found that the data itself is biased, so training directly on the data causes unfair decision making. Models directly trained on raw data can replicate or even exacerbate bias in the prediction between demographic groups. This leads to vastly different prediction performance in different demographic groups. In order to address this issue, we propose a new approach to improve machine learning fairness by generating fair data. We introduce a generative model to generate cross-domain samples w.r.t. multiple sensitive attributes. This ensures that we can generate infinite number of samples that are balanced \wrt both target label and sensitive attributes to enhance fair prediction. By training the classifier solely with the synthetic data and then transfer the model to real data, we can overcome the under-representation problem which is non-trivial since collecting real data is extremely time and resource consuming. We provide empirical evidence to demonstrate the benefit of our model with respect to both fairness and accuracy.

Constructing a Fair Classifier with Generated Fair Data

We propose a hypothesis disparity regularized mutual information maximization (HDMI) approach to tackle unsupervised hypothesis transfer---as an effort towards unifying hypothesis transfer learning (HTL) and unsupervised domain adaptation (UDA)---where the knowledge from a source domain is transferred solely through hypotheses and adapted to the target domain in an unsupervised manner. In contrast to the prevalent HTL and UDA approaches that typically use a single hypothesis, HDMI employs multiple hypotheses to leverage the underlying distributions of the source and target hypotheses. To better utilize the crucial relationship among different hypotheses---as opposed to unconstrained optimization of each hypothesis independently---while adapting to the unlabeled target domain through mutual information maximization, HDMI incorporates a hypothesis disparity regularization that coordinates the target hypotheses jointly learn better target representations while preserving more transferable source knowledge with better-calibrated prediction uncertainty. HDMI achieves state-of-the-art adaptation performance on benchmark datasets for UDA in the context of HTL, without the need to access the source data during the adaptation.

Hypothesis Disparity Regularized Mutual information Maximization

Often---for example in war games, strategy video games, and financial simulations---the game is given to us only as a black-box simulator in which we can play it. In these settings, since the game may have unknown nature action distributions (from which we can only obtain samples) and/or be too large to expand fully, it can be difficult to compute strategies with guarantees on exploitability. Recent work (Zhang and Sandholm 2020) resulted in a notion of certificate for extensive-form games that allows exploitability guarantees while not expanding the full game tree. However, that work assumed that the black box could sample or expand arbitrary nodes of the game tree at any time, and that a series of exact game solves (via, for example, linear programming) can be conducted to compute the certificate. Each of those two assumptions severely restricts the practical applicability of that method. In this work, we relax both of the assumptions. We show that high-probability certificates can be obtained with a black box that can do nothing more than play through games, using only a regret minimizer as a subroutine. As a bonus, we obtain an equilibrium-finding algorithm with $\tilde O(1/\sqrt{T})$ convergence rate in the extensive-form game setting that does not rely on a sampling strategy with lower-bounded reach probabilities (which MCCFR assumes). We demonstrate experimentally that, in the black-box setting, our methods are able to provide nontrivial exploitability guarantees while expanding only a small fraction of the game tree.

Finding and Certifying (Near-)Optimal Strategies in Black-Box Extensive-Form Games

Resource usage of production workloads running on shared compute clusters often fluctuate significantly across time. While simultaneous spike in the resource usage between two workloads running on the same machine can create performance degradation, unused resources in a machine results in wastage and undesirable operational characteristics for a compute cluster. Prior works did not consider such temporal resource fluctuations or their alignment for scheduling decisions. Due to the variety of time-varying workloads, their complex resource usage characteristics, it is challenging to design well-defined heuristics for scheduling them optimally across different machines in a cluster. In this paper, we propose a Deep Reinforcement Learning (DRL) based approach to exploit various temporal resource usage patterns of time varying workloads as well as a technique for creating equivalence classes among a large number of production workloads to improve scalability of our method. Validations with real production traces from Google and Alibaba show that our technique can significantly improve metrics for operational excellence (e.g. utilization, fragmentation, resource exhaustion etc.) for a cluster, compared to the baselines.

Scheduling of Time-Varying Workloads Using Reinforcement Learning

The Q-learning algorithm is known to be affected by the maximization bias, i.e. the systematic overestimation of action values, an important issue that has recently received renewed attention. Double Q-learning has been proposed as an efficient algorithm to mitigate this bias. However, this comes at the price of an underestimation of action values, in addition to increased memory requirements and a slower convergence.
In this paper, we introduce a new way to address the maximization bias in the form of a "self-correcting algorithm" for approximating the maximum of an expected value. Our method balances the overestimation of the single estimator used in conventional Q-learning and the underestimation of the double estimator used in Double Q-learning. Applying this strategy to Q-learning results in Self-correcting Q-learning. We show theoretically that this new algorithm enjoys the same convergence guarantees as Q-learning while being more accurate. Empirically, it performs better than Double Q-learning in domains with rewards of high variance, and it even attains faster convergence than Q-learning in domains with rewards of zero or low variance. These advantages transfer to a Deep Q Network implementation that we call Self-correcting DQN and which outperforms regular DQN and Double DQN on several tasks in the Atari 2600 domain.

Self-Correcting Q-Learning

In inference, open-set classification is to either classify a sample into a known class from training or reject it as an unknown class. Existing deep open-set classifiers train explicit closed-set classifiers, in some cases disjointly utilizing reconstruction, which we find dilutes the latent representation's ability to distinguish unknown classes. In contrast, we train our model to cooperatively learn reconstruction and perform class-based clustering in the latent space. With this, our Gaussian mixture variational autoencoder (GMVAE) achieves more accurate and robust open-set classification results, with an average F1 increase of 0.26, through extensive experiments aided by analytical results.

Open-Set Recognition with Gaussian Mixture Variational Autoencoders

Numerous new dialog domains are being created every day while collecting data for these domains is extremely costly since it involves human interactions. Therefore, it is essential to develop algorithms that can adapt to different domains efficiently when building data-driven dialog models. Most recent research on domain adaption focuses on giving the model a better initialization, rather than optimizing the adaptation process. We propose an efficient domain adaptive task-oriented dialog system model, which incorporates a meta-teacher model to emphasize the different impacts between generated tokens with respect to the context. We first train our base dialog model and meta-teacher model adversarially in a meta-learning setting on rich-resource domains. The meta-teacher learns to quantify the importance of tokens under different contexts across different domains. During adaptation, the meta-teacher guides the dialog model to focus on important tokens in order to achieve better adaptation efficiency. We evaluate our model on two multi-domain datasets, MultiWOZ and Google Schema-Guided Dialogue, and achieve state-of-the-art performance.

A Student-Teacher Architecture for Dialog Domain Adaptation under the Meta-Learning Setting

It is common practice to constrain the output space of a neural network with the final layer to a problem-specific value range. However, for many tasks it is desired to restrict the output space for each input independently to a different subdomain with a non-trivial geometry, e.g. in safety-critical applications, to exclude hazardous outputs sample-wise. We propose ConstraintNetâ€”a scalable neural network architecture which constrains the output space in each forward pass independently. Contrary to prior approaches, which perform a projection in the final layer, ConstraintNet applies an input-dependent parametrization of the constrained output space. Thereby, the complete interior of the constrained region is covered and computational costs are reduced significantly. For constraints in form of convex polytopes, we leverage the vertex representation to specify the parametrization. The second modification consists of adding an auxiliary input in form of a tensor description of the constraint to enable the handling of multiple constraints for the same sample. Finally, ConstraintNet is end-to-end trainable with almost no overhead in the forward and backward pass. We demonstrate ConstraintNet on two regression tasks: First, we modify a CNN and construct several constraints for facial landmark detection tasks. Second, we demonstrate the application to a follow object controller for vehicles and accomplish safe reinforcement learning in this case. In both experiments, ConstraintNet improves performance and we conclude that our approach is promising for applying neural networks in safety-critical environments.

Sample-Specific Output Constraints for Neural Networks

Many decision making systems require users to indicate their preferences via a ranking. It is common to elicit such rankings through pairwise comparison queries. By using sorting algorithms, this can be achieved by asking at most O(m log m) adaptive comparison queries. However, in many cases we have some advance (probabilistic) information about the user's preferences, for instance if we have a learnt model of the user's preferences or if we expect the user's preferences to be correlated with those of previous users. For these cases, we design elicitation algorithms that ask fewer questions in expectation, by building on results for average-case sorting. If the user's preferences are drawn from a Mallows phi model, O(m) queries are enough; for a mixture of k Mallows models, log k + O(m) queries are enough; for Plackett-Luce models, the answer varies with the alternative weights. Our results match information-theoretic lower bounds. We also provide empirical evidence for the benefits of our approach.

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