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It is known that neural networks have the problem of being over-confident when directly using the output label distribution to generate uncertainty measures. Existing methods mainly resolve this issue by retraining the entire model to impose the uncertainty quantification capability so that the learned model can achieve desired performance in accuracy and uncertainty prediction simultaneously. However, training the model from scratch is computationally expensive, and a trade-off might exist between prediction accuracy and uncertainty quantification. To this end, we consider a more practical post-hoc uncertainty learning setting, where a well-trained base model is given, and we focus on the uncertainty quantification task at the second stage of training. We propose a novel Bayesian uncertainty learning approach using the Dirichlet meta-model, which is effective and computationally efficient. Our proposed method requires no additional training data and is flexible enough to quantify different uncertainties and easily adapt to different application settings, including out-of-domain data detection, misclassification detection, and trustworthy transfer learning. Finally, we demonstrate our proposed meta-model approach&#39;s flexibility and superior empirical performance on these applications over multiple representative image classification benchmarks.

AAAI 2023

Post-hoc Uncertainty Learning using a Dirichlet Meta-Model

meta model

ood detection

uncertainty quantification

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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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.

It is known that neural networks have the problem of being over-confident when directly using the output label distribution to generate uncertainty measures. Existing methods mainly resolve this issue by retraining the entire model to impose the uncertainty quantification capability so that the learned model can achieve desired performance in accuracy and uncertainty prediction simultaneously. However, training the model from scratch is computationally expensive, and a trade-off might exist between prediction accuracy and uncertainty quantification. To this end, we consider a more practical post-hoc uncertainty learning setting, where a well-trained base model is given, and we focus on the uncertainty quantification task at the second stage of training. We propose a novel Bayesian uncertainty learning approach using the Dirichlet meta-model, which is effective and computationally efficient. Our proposed method requires no additional training data and is flexible enough to quantify different uncertainties and easily adapt to different application settings, including out-of-domain data detection, misclassification detection, and trustworthy transfer learning. Finally, we demonstrate our proposed meta-model approach's flexibility and superior empirical performance on these applications over multiple representative image classification benchmarks.

poster

Subsampling algorithms are a natural approach to reduce data size before fitting models on massive datasets. In recent years, several works have proposed methods for subsampling rows from a data matrix while maintaining relevant information for classification. While these works are supported by theory and limited experiments, to date there has not been a comprehensive evaluation of these methods. In our work, we directly compare multiple methods for logistic regression drawn from the coreset and optimal subsampling literature and discover inconsistencies in their effectiveness. In many cases, methods do not outperform simple uniform subsampling.

A Coreset Learning Reality Check

We present a simple and yet effective interpolation-based regularization technique, aiming to improve the generalization of Graph Neural Networks (GNNs) on supervised graph classification. We leverage Mixup, an effective regularizer for vision, where random sample pairs and their labels are interpolated to create synthetic images for training. Unlike images with grid-like samples, graphs have arbitrary structure and topology, which can be very sensitive to any modification in terms of a graph's semantic meanings. This posts two unanswered questions:   Can we directly mixing up a pair of graph inputs?   If so, how well does such mixing strategy regularize the learning of GNNs?  To answer these two questions, we propose ifMixup, which adds dummy nodes to make two graphs have the same input size and then directly interpolates the two graph inputs. We empirically show that such simple mixing strategy can effectively regularize the graph classification learning, resulting in superior predictive accuracy to popular graph augmentation baselines. 

Interpolating Graph Pair to Regularize Graph Classification

Hierarchical reinforcement learning (HRL) proposes to solve difficult tasks by performing decision-making and control at successively higher levels of temporal abstraction. However, off-policy HRL often suffers from the problem of a non-stationary high-level policy since the low-level policy is constantly changing. In this paper, we propose a novel HRL approach for mitigating the non-stationarity by adversarially enforcing the high-level policy to generate subgoals compatible with the current instantiation of the low-level policy. In practice, the adversarial learning is implemented by training a simple state conditioned discriminator network concurrently with the high-level policy which determines the compatibility level of subgoals. Comparison to state-of-the-art algorithms shows that our approach improves both learning efficiency and performance in challenging continuous control tasks.

State-Conditioned Adversarial Subgoal Generation

Exploration into quantum machine learning has grown
tremendously in recent years due to the ability of quantum
computers to speed up classical programs. However, these ef-
forts have yet to solve unsupervised similarity detection tasks
due to the challenge of porting them to run on quantum com-
puters. To overcome this challenge, we propose SLIQ, the
first open-sourced work for resource-efficient quantum sim-
ilarity detection networks, built with practical and effective
quantum learning and variance-reducing algorithms.

SLIQ: Quantum Image Similarity Networks on Noisy Quantum Computers

Structural topology optimization, which aims to find the optimal physical structure that maximizes mechanical performance, is vital in engineering design applications in aerospace, mechanical, and civil engineering. Generative adversarial networks (GANs) have recently emerged as a popular alternative to traditional iterative topology optimization methods. However, these models are often difficult to train, have limited generalizability, and due to their goal of mimicking optimal structures, neglect manufacturability and performance objectives like mechanical compliance. We propose TopoDiff - a conditional diffusion-model-based architecture to perform performance-aware and manufacturability-aware topology optimization that overcomes these issues. Our model introduces a surrogate model-based guidance strategy that actively favors structures with low compliance and good manufacturability. Our method significantly outperforms a state-of-art conditional GAN by reducing the average error on physical performance by a factor of eight and by producing eleven times fewer infeasible samples.
By introducing diffusion models to topology optimization, we show that conditional diffusion models have the ability to outperform GANs in engineering design synthesis applications too. Our work also suggests a general framework for engineering optimization problems using diffusion models and external performance with constraint-aware guidance.
We publicly share the data, code, and trained models here: https://decode.mit.edu/projects/topodiff/.

Diffusion Models Beat GANs on Topology Optimization

In the context of verification of data-aware processes, a formal approach based on satisfiability modulo theories (SMT) has been considered to verify parameterised safety properties. This approach requires a combination of model-theoretic notions and algorithmic techniques based on backward reachability. We introduce here Ontology-Based Processes, which are a variant of one of the most investigated models in this spectrum, namely simple artifact systems (SASs), where, instead of managing a database, we operate over a description logic (DL) ontology.  We prove that when the DL is expressed in (a slight extension of) RDFS, it enjoys suitable model-theoretic properties, and that by relying on such DL we can define Ontology-Based Processes to which backward reachability can still be applied.  Relying on these results we are able to show that in this novel setting, verification of safety properties is decidable in PSPACE.


SMT Safety Verification of Ontology-Based Processes

We consider semi-supervised binary classification for applications in which data points are naturally grouped (e.g., survey responses grouped by state). The groups overlap in the feature space and consequently the input-output patterns are related across the groups. To model the inherent structure in such data, we introduce the partition-projected class-conditional invariance across groups assumption, defined in terms of the group-agnostic feature space. We demonstrate that under this assumption, the group carries additional information about the class, over the group-agnostic features, with provably improved area under the ROC curve. Further assuming invariance of partition-projected class-conditional distributions across both labeled and unlabeled data, we derive a semi-supervised algorithm that explicitly leverages the structure to learn an optimal, group-aware, probability-calibrated classifier, despite the bias in the labeled data. Experiments on synthetic and real data demonstrate the efficacy of our algorithm over suitable baselines and ablative models, spanning standard supervised and semi-supervised learning approaches, with and without incorporating the group directly as a feature.

Leveraging Structure for Improved Classification of Grouped Data

Predicting user engagement -- whether a user will engage in a given information cascade -- is an important problem in the context of social media, as it is useful to online marketing and misinformation mitigation just to name a couple major applications. Based on split population multi-variate survival processes, we develop a discriminative approach that, unlike prior works, leads to a single model for predicting whether individual users of an information network will engage a given cascade for arbitrary forecast horizons and observation periods. Being probabilistic in nature, this model retains the interpretability of its generative counterpart and renders count prediction intervals in a disciplined manner. Our results indicate that our model is highly competitive, if not superior, to current approaches, when compared over varying observed cascade histories and forecast horizons.  

Anytime User Engagement Prediction in Information Cascades for Arbitrary Observation Periods

The k-center clustering algorithm, introduced over 35 years ago, is known to be robust to class imbalance prevalent in many clustering problems and has various applications such as data summarization, document clustering, and facility location determination. Unfortunately, existing k-center algorithms provide highly suboptimal solutions that can limit their practical application, reproducibility, and clustering quality. In this paper, we provide a novel scalable and globally optimal solution to a popular variant of the k-center problem known as generalized L_1 k-center clustering that uses L_1 distance and allows the selection of arbitrary vectors as cluster centers.  We show that this clustering objective can be reduced to a mixed-integer linear program (MILP) that facilitates globally optimal clustering solutions. However, solving such a MILP may be intractable for large datasets; to remedy this, we present a scalable algorithm that leverages constraint generation to efficiently and provably converge to its global optimum. We further enhance outlier handling through a simple but elegant extension to our MILP objective. We first evaluate our algorithm on a variety of synthetic datasets to better understand its properties and then validate on 20 real benchmark datasets where we compare its performance to both traditional L_1 distance k-center and k-medians baselines. Our results demonstrate significant suboptimality of existing algorithms in comparison to our approach and further demonstrate that we can find optimal generalized L_1 k-center clustering solutions up to an unprecedented 1,000,000 data points.

Scalable and Globally Optimal Generalized L_1 k-center Clustering via Constraint Generation in Mixed Integer Linear Programming

While machine learning models have achieved unprecedented success in real-world applications, they might make biased/unfair decisions for specific demographic groups and hence result in discriminative outcomes. Although research efforts have been devoted to measuring and mitigating bias, they mainly study bias from the result-oriented perspective while neglecting the bias encoded in the decision-making procedure. This results in their inability to capture procedure-oriented bias, which therefore limits the ability to have a fully debiasing method. Fortunately, with the rapid development of explainable machine learning, explanations for predictions are now available to gain insights into the procedure. In this work, we bridge the gap between fairness and explainability by presenting a novel perspective of procedure-oriented fairness based on explanations. We identify the procedure-based bias by measuring the gap of explanation quality between different groups with Ratio-based and Value-based Explanation Fairness.  The new metrics further motivate us to design an optimization objective to mitigate the procedure-based bias where we observe that it will also mitigate bias from the prediction. Based on our designed optimization objective, we propose a Comprehensive Fairness Algorithm (CFA), which simultaneously fulfills multiple objectives - improving traditional fairness, satisfying explanation fairness, and maintaining the utility performance. Extensive experiments on real-world datasets demonstrate the effectiveness of our proposed CFA and highlight the importance of considering fairness from the explainability perspective. Our code: https://github.com/YuyingZhao/FairExplanations-CFA.

Post-hoc Uncertainty Learning using a Dirichlet Meta-Model

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