Canada

Molecular representation learning has emerged as a game-changer at the intersection of AI and chemistry, with great potential in applications such as  drug design and materials discovery. A substantial obstacle in successfully applying molecular representation learning is the difficulty of effectively and completely characterizing and learning molecular geometry, which has not been well addressed to date.  To overcome this challenge, we propose a novel framework that features a novel geometric graph, termed HAGO-Graph, and a specifically designed geometric graph learning model, HAGO-Net. In the framework, the foundation is HAGO-Graph, which enables a complete characterization of molecular geometry in a hierarchical manner. Specifically, we leverage the concept of n-body in physics to characterize geometric patterns at multiple spatial scales. We then specifically design a message passing scheme, HAGO-MPS, and implement the scheme as a geometric graph neural network, HAGO-Net, to effectively learn the representation of HAGO-Graph by horizontal and vertical aggregation. We further prove DHAGO-Net, the derivative function of HAGO-Net, is an equivariant model. The proposed models are validated by extensive comparisons on four challenging benchmarks. Notably, the models exhibited state-of-the-art performance in molecular chirality identification and  property prediction, achieving state-of-the-art performance on five properties of QM9 dataset.  The models also achieved competitive results on molecular dynamics datasets. Code is available in our GitHub repository

AAAI 2024

HAGO-Net: Hierarchical Geometric Massage Passing for Molecular Representation Learning | VIDEO

ai for science

3d molecular graph

geometric deep learning

technical paper

We are pleased to announce the Thirty-Eighth AAAI Conference on Artificial Intelligence (AAAI-24), which will be held in Vancouver, British Columbia at the Vancouver Convention Centre – West Building from 20-27 February, 2024.

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-24 will feature technical paper presentations, special tracks, invited speakers, workshops, tutorials, poster sessions, senior member presentations, competitions, and exhibit programs, and a range of other activities to be announced.

We expect for AAAI-24 to be an in-person conference – one author of all accepted papers will be expected to present work in person unless there are exceptional circumstances that prevent this.<br><br><br><br>

In order to access the AAAI-24 event page you need to register [here](https://aaai.org/aaai-conference/registration/)

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. 

We study a practical two-sided matching problem of allocating children to daycare centers, which has significant social implications. We are cooperating with several municipalities in Japan and our goal is to devise a reliable and trustworthy clearing algorithm to deal with the problem. In this paper, we describe the design of our new algorithm that minimizes the number of unmatched children while ensuring stability. We evaluate our algorithm using real-life data sets, and experimental results demonstrate that our algorithm surpasses the commercial software that currently dominates the market in terms of both the number of matched children and the number of blocking coalitions (measuring stability). Our findings have been reported to local governments, and some are considering adopting our proposed algorithm in the near future, instead of the existing solution. Moreover, our model and algorithm have broader applicability to other important matching markets, such as hospital-doctor matching with couples and school choice with siblings.

Stable Matchings in Practice: A Constraint Programming Approach

This study aims to minimize the influence of fake news on social networks by deploying debunkers to propagate true news. This is framed as a reinforcement learning problem, where, at each stage, one user is selected to propagate true news. A challenging issue is episodic reward where the "net" effect of selecting individual debunkers cannot be discerned from the interleaving information propagation on social networks, and only the collective effect from mitigation efforts can be observed. Existing self-imitation learning (SIL) methods have shown promise in learning from episodic rewards, but are ill-suited to the real-world application of fake news mitigation because of their poor sample efficiency. To learn a more effective debunker selection policy for fake news mitigation, this study proposes NAGASIL - Negative sampling and state Augmented Generative Adversarial Self-Imitation Learning, which consists of two improvements geared towards fake news mitigation: learning from negative samples, and an augmented state representation to capture the "real" environment state by integrating the current observed state with the previous state-action pairs from the same campaign. Experiments on two social networks show that NAGASIL yields superior performance to standard GASIL and state-of-the-art fake news mitigation models.

Harnessing Network Effect for Fake News Mitigation: Selecting Debunkers via Self-Imitation Learning

Variance in predictions across different trained models is a significant, under-explored source of error in fair binary classification. In practice, the variance on some data examples is so large that decisions can be effectively arbitrary. To investigate this problem, we take an experimental approach and make four overarching contributions. We: 1) Define a metric called self-consistency, derived from variance, which we use as a proxy for measuring and reducing arbitrariness; 2) Develop an ensembling algorithm that abstains from classification when a prediction would be arbitrary; 3) Conduct the largest to-date empirical study of the role of variance (vis-a-vis self-consistency and arbitrariness) in fair binary classification; and, 4) Release a toolkit that makes the US Home Mortgage Disclosure Act (HMDA) datasets easily usable for future research. Altogether, our experiments reveal shocking insights about the reliability of conclusions on benchmark datasets. Most fair binary classification benchmarks are close-to-fair when taking into account the amount of arbitrariness present in predictions -- before we even try to apply any fairness interventions. This finding calls into question the practical utility of common algorithmic fairness methods, and in turn suggests that we should reconsider how we choose to measure fairness in binary classification.

Arbitrariness and Social Prediction: The Confounding Role of Variance in Fair Classification

Automatic Essay Scoring (AES) is a well-established educational pursuit that employs machine learning to evaluate student-authored essays. While much effort has been made in this area, current research primarily focuses on either (i) boosting the predictive accuracy of an AES model for a specific prompt (i.e., developing prompt-specific models), which often heavily relies on the use of the labeled data from the same target prompt; or (ii) assessing the applicability of AES models developed on non-target prompts to the intended target prompt (i.e., developing the AES models in a cross-prompt setting). Given the inherent bias in machine learning and its potential impact on marginalized groups, it is imperative to investigate whether such bias exists in current AES methods and, if identified, how it intervenes with an AES model's accuracy and generalizability. Thus, our study aimed to uncover the intricate relationship between an AES model's accuracy, fairness, and generalizability, contributing practical insights for developing effective AES models in real-world education. To this end, we meticulously selected nine prominent AES methods and evaluated their performance using seven distinct metrics on an open-sourced dataset, which contains over 25,000 essays and various demographic information about students such as gender, English language learner status, and economic status. Through extensive evaluations, we demonstrated that: (1) prompt-specific models tend to outperform their cross-prompt counterparts in terms of predictive accuracy; (2) prompt-specific models frequently exhibit a greater bias towards students of different economic statuses compared to cross-prompt models; (3) in the pursuit of generalizability, traditional machine learning models (e.g., SVM) coupled with carefully engineered features hold greater potential for achieving both high accuracy and fairness than complex neural network models.

Unveiling the Tapestry of Automated Essay Scoring: A Comprehensive Investigation of Accuracy, Fairness, and Generalizability

Medical insurance fraud has always been a crucial challenge in the field of healthcare industry. Existing fraud detection models mostly focus on offline learning scenes. However, fraud patterns are constantly evolving, making it difficult for models trained on past data to detect newly emerging fraud patterns, posing a severe challenge in medical fraud detection. Moreover, current incremental learning models are mostly designed to address catastrophic forgetting, but often exhibit suboptimal performance in fraud detection. To address this challenge, this paper proposes an innovative online learning method for medical insurance fraud detection, named POCL. This method combines contrastive learning pre-training with online updating strategies. In the pre-training stage, we leverage contrastive learning pre-training to learn on historical data, enabling deep feature learning and obtaining rich risk representations. In the online learning stage, we adopt a Temporal Memory Aware Synapses online updating strategy, allowing the model to perform incremental learning and optimization based on continuously emerging new data. This ensures timely adaptation to fraud patterns and reduces forgetting of past knowledge. Our model undergoes extensive experiments and evaluations on real-world insurance fraud datasets. The results demonstrate our model has significant advantages in accuracy compared to the state-of-the-art baseline methods, while also exhibiting lower running time and space consumption. Our sources are released at https://github.com/finint/POCL.

Pre-trained Online Contrastive Learning for Insurance Fraud Detection

Depression detection is a challenging and crucial task in psychological illness diagnosis. Utilizing online user posts to predict whether a user suffers from depression seems an effective and promising direction. However, existing methods suffer from either poor interpretability brought by the black-box models or underwhelming performance caused by the completely separate two-stage model structure. To alleviate these limitations, we propose a novel capsule network integrated with contrastive learning for depression detection (DeCapsNet). The highlights of DeCapsNet can be summarized as follows. First, it extracts symptom capsules from user posts by leveraging meticulously designed symptom descriptions, and then distills them into class-indicative depression capsules. The overall workflow is in an explicit hierarchical reasoning manner and can be well interpreted by the Patient Health Questionnaire-9 (PHQ9), which is one of the most widely adopted questionnaires for depression diagnosis. Second, it integrates with contrastive learning, which can facilitate the embeddings from the same class to be pulled closer, while simultaneously pushing the embeddings from different classes apart. In addition, by adopting the end-to-end training strategy, it does not necessitate additional data annotation, and mitigates the potential adverse effects from the upstream task to the downstream task. Extensive experiments on three widely-used datasets show that in both within-dataset and cross-dataset scenarios our proposed method outperforms other strong baselines significantly.

Depression Detection via Capsule Networks with Contrastive Learning

This paper analyzes the privacy of traditional Statistical Disclosure Control (SDC) systems under a differential privacy interpretation. SDCs, such as cell suppression and swapping, promise to safeguard the confidentiality of data and are routinely adopted in data analyses with profound societal and economic impacts. Through a formal analysis and empirical evaluation of demographic data from real households in the U.S., the paper shows that widely adopted SDC systems not only induce vastly larger privacy losses than classical differential privacy mechanisms, but, they may also come at a cost of larger accuracy and fairness.

Finding $\epsilon$ and $\delta$ of Traditional Disclosure Control Systems

Due to the significance of its various applications, source localization has garnered considerable attention as one of the most important means to confront diffusion hazards. Multi-source localization from a single-snapshot observation is especially relevant due to its prevalence. However, the inherent complexities of this problem, such as limited information, interactions among sources, and dependence on diffusion models, pose challenges to resolution. Current methods typically utilize heuristics and greedy selection, and they are usually bonded with one diffusion model. Consequently, their effectiveness is constrained. To address these limitations, we propose a simulation-based method termed BOSouL. Bayesian optimization (BO) is adopted to approximate the results for its sample efficiency. A surrogate function models uncertainty from the limited information. It takes sets of nodes as the input instead of individual nodes.BOSouL can incorporate any diffusion model in the data acquisition process through simulations. Empirical studies demonstrate that its performance is robust across graph structures and diffusion models. The code is available at https://github.com/XGraph-Team/BOSouL.

Multiple-Source Localization from a Single-Snapshot Observation Using Graph Bayesian Optimization

The open streets initiative "opens" streets to pedestrians and bicyclists by closing them to cars and trucks. The initiative, adopted by many cities across North America, increases community space in urban environments. But could open streets also make cities safer and less congested? We study this question by framing the choice of which streets to open as a reinforcement learning problem. In order to simulate the impact of opening streets, we first compare models for predicting vehicle collisions given network and temporal data. We find that a recurrent graph neural network, leveraging the graph structure and the short-term temporal dependence of the data, gives the best predictive performance. Then, with the ability to simulate collisions and traffic, we frame a reinforcement learning problem to find which streets to open. We compare the streets in the open streets initiative to those proposed by a Q-learning algorithm. We find that the streets proposed by the Q-learning algorithm have reliably better outcomes, while streets already selected by the open streets initiative have similar outcomes to randomly selected streets. We present our work as a step toward principally choosing which streets to open for safer and less congested cities. All our code and data are available in the supplementary material.

I Open at the Close: A Deep Reinforcement Learning Evaluation of Open Streets Initiatives | VIDEO

Fairness is becoming a rising concern in machine learning. Recent research has discovered that state-of-the-art models are amplifying social bias by making biased prediction towards some population groups (characterized by sensitive features like race or gender). Such unfair prediction among groups renders trust issues and ethical concerns in machine learning, especially for sensitive fields such as employment, criminal justice, and trust score assessment. In this paper, we introduce a new framework to improve machine learning fairness. The goal of our model is to minimize the influence of sensitive feature from the perspectives of both data input and predictive model. To achieve this goal, we reformulate the data input by eliminating the sensitive information and strengthen model fairness by minimizing the marginal contribution of the sensitive feature. We propose to learn the sensitive-irrelevant input via sampling among features and design an adversarial network to minimize the dependence between the reformulated input and the sensitive information. Empirical results validate that our model achieves comparable or better results than related state-of-the-art methods w.r.t. both fairness metrics and prediction performance.

HAGO-Net: Hierarchical Geometric Massage Passing for Molecular Representation Learning | VIDEO

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Stable Matchings in Practice: A Constraint Programming Approach

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