United States

Recently many efforts have been devoted to applying graph neural networks (GNNs) to molecular property prediction which is a fundamental task for computational drug and material discovery. One of major obstacles to hinder the successful prediction of molecular property by GNNs is the scarcity of labeled data. Though graph contrastive learning (GCL) methods have achieved extraordinary performance with insufficient labeled data, most focused on designing data augmentation schemes for general graphs. However, the fundamental property of a molecule could be altered with the augmentation method (like random perturbation) on molecular graphs. Whereas, the critical geometric information of molecules remains rarely explored under the current GNN and GCL architectures. To this end, we propose a novel graph contrastive learning method utilizing the geometry of the molecule across
2D and 3D views, which is named GeomGCL. Specifically, we first devise a dual-view geometric message passing network (GeomMPNN) to adaptively leverage the rich information of both 2D and 3D graphs of a molecule. The incorporation of geometric properties at different levels can greatly facilitate the molecular representation learning. Then a novel geometric graph contrastive scheme is designed to make both geometric views collaboratively supervise each other to improve the generalization ability of GeomMPNN. We evaluate GeomGCL on various downstream property prediction tasks via a finetune process. Experimental results on seven real-life molecular datasets demonstrate the effectiveness of our proposed GeomGCL against state-of-the-art baselines.

AAAI 2022

GeomGCL: Geometric Graph Contrastive Learning for Molecular Property Prediction

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. 

technical paper

Neural network controllers have become popular in control tasks thanks to their flexibility and expressivity. Stability is a crucial property for safety-critical dynamical systems, while stabilization of partially observed systems, in many cases, requires controllers to retain and process long-term memories of the past. We consider the important class of recurrent neural networks (RNN) as dynamic controllers for nonlinear uncertain partially-observed systems, and derive convex stability conditions based on integral quadratic constraints, S-lemma and sequential convexification. To ensure stability during the learning and control process, we propose a projected policy gradient method that iteratively enforces the stability conditions in the reparametrized space taking advantage of mild additional information on system dynamics. Numerical experiments show that our method learns stabilizing controllers with fewer samples and achieves higher final performance compared with policy gradient.

Recurrent Neural Network Controllers Synthesis with Stability Guarantees for Partially Observed Systems

Random Fourier features (RFF) are a popular set of tools for constructing low-dimensional approximations of translation-invariant kernels, allowing kernel methods to be scaled to big data.  Apart from their computational advantages, by working in the spectral domain random Fourier features expose the translation invariant kernel as a density function that may, in principle, be manipulated directly to tune the kernel.  In this paper we propose selecting the density function from a reproducing kernel Hilbert space to allow us to search the space of all translation-invariant kernels.  Our approach, which we call tuned random features (TRF), achieves this by approximating the density function as the RKHS-norm regularised least-squares best fit to an unknown ``true'' optimal density function, resulting in a RFF formulation where kernel selection is reduced to regularised risk minimisation with a novel regulariser.  We derive bounds on the Rademacher complexity for our method showing that our random features approximation method converges to optimal kernel selection in the large N,D limit.  Finally, we prove experimental results for a variety of real-world learning problems, demonstrating the performance of our approach compared to comparable methods.

TRF: Learning Kernels with Tuned Random Features

Recent work has shown that current text classification models are vulnerable to small adversarial perturbation to inputs, and adversarial training that re-trains the models with the support of adversarial examples is the most popular way to alleviate the impact of the perturbation. However, current adversarial training methods have two principal problems: worse model generalization and ineffective defending against other text attacks. In this paper, we propose a Keyword-bias-aware Adversarial Text Generation model (KATG) that implicitly generates adversarial sentences using a generator-discriminator structure. Instead of using a benign sentence to generate an adversarial sentence, the KATG model utilizes extra multiple benign sentences (namely prior sentences) to guide adversarial sentence generation. Furthermore, to cover more perturbation used in existing attacks, a keyword-bias-aware sampling is proposed to select sentences containing biased words as prior sentences. Besides, to effectively utilize prior sentences, a generative flow mechanism is proposed to construct latent semantic space and learn a latent representation for the prior sentences. Experiments demonstrate that adversarial sentences generated by our KATG model can strengthen the victim model's robustness and generalization.

KATG: Keyword-Bias-Aware Adversarial Text Generation for Text Classification

Reward design is a fundamental problem in reinforcement learning (RL). A misspecified or poorly designed reward can result in low sample efficiency and undesired behaviors. In this paper, we propose the idea of programmatic reward design, i.e. using programs to specify the reward functions in RL environments. Programs allow human engineers to express sub-goals and complex task scenarios in a structured and interpretable way. The challenge of programmatic reward design, however, is that while humans can provide the high-level structures, properly setting the low-level details, such as the right amount of reward for a specific sub-task, remains difficult. A major contribution of this paper is a probabilistic framework that can infer the best candidate programmatic reward function from expert demonstrations. Inspired by recent generative-adversarial approaches, our framework searches for themost likely programmatic reward function under whichthe optimally generated trajectories cannot be differen-tiated from the demonstrated trajectories. Experimental results show that programmatic reward functions learned using this framework can significantly outperform those learned using existing reward learning algorithms, and enable RL agents to achieve state-of-the-art performance on highly complex tasks.

Programmatic Reward Design by Example

We investigate the fairness concerns of training a machine learning model using data with missing values. Even though there are a number of fairness intervention methods in the literature, most of them require a complete training set as input. In practice, data can have missing values, and data missing patterns can depend on group attributes (e.g. gender or race). Simply applying off-the-shelf fair learning algorithms to an imputed dataset may lead to an unfair model. In this paper, we first theoretically analyze different sources of discrimination risks when training with an imputed dataset. Then, we propose an integrated approach based on decision trees that does not require a separate process of imputation and learning. Instead, we train a tree with missing incorporated as attribute (MIA), which does not require explicit imputation, and we optimize a fairness-regularized objective function. We demonstrate that our approach outperforms existing fairness intervention methods applied to an imputed dataset, through several experiments on real-world datasets.

Fairness without Imputation: A Decision Tree Approach for Fair Prediction with Missing Values

Recent research has demonstrated that Deep Neural Networks (DNNs) are vulnerable to adversarial patches which introduce perceptible but localized changes to the input. Nevertheless, existing approaches have focused on generating adversarial patches on images, their counterparts in videos have been less explored. Compared with images, attacking videos is much more challenging as it needs to consider not only spatial cues but also temporal cues. To close this gap, we introduce a novel adversarial attack in this paper, the bullet-screen comment (BSC) attack, which attacks video recognition models with BSCs. Specifically, adversarial BSCs are generated with a Reinforcement Learning (RL) framework, where the environment is set as the target model and the agent plays the role of selecting the position and transparency of each BSC. By continuously querying the target models and receiving feedback, the agent gradually adjusts its selection strategies in order to achieve a high fooling rate with non-overlapping BSCs. As BSCs can be regarded as a kind of meaningful patch, adding it to a clean video will not affect people's understanding of the video content, nor will arouse people's suspicion. We conduct extensive experiments to verify the effectiveness of the proposed method. On both UCF-101 and HMDB-51 datasets, our BSC attack method can achieve about 90% fooling rate when attacking three mainstream video recognition models, while only occluding < 8% areas in the video. Our code is available at https://github.com/kay-ck/BSC-attack.

Attacking Video Recognition Models with Bullet-Screen Comments

Modern recommendation systems are mostly based on implicit feedback data which can be quite noisy due to false positives (FPs) caused by many reasons, such as misclicks or quick curiosity. Numerous recommendation algorithms based on collaborative filtering have leveraged post-click user behavior (e.g., skip) to identify false positives. They effectively involved these false positives in the model supervision as negative-like signals. Yet, false positives had not been considered in existing session-based recommendation systems (SBRs) although they provide just as deleterious effects. 
 To resolve false positives in SBRs, we first introduce FP-Metric model which reformulates the objective of the session-based recommendation with FP constraints into metric learning regularization. In addition, we propose FP-AdaMetric that enhances the metric-learning regularization terms with an adaptive module that elaborately calculates the impact of FPs inside sequential patterns. We verify that FP-AdaMetric improves several session-based recommendation models' performances in terms of Hit Rate (HR), MRR, and NDCG on datasets from different domains including music, movie, and game. Furthermore, we show that the adaptive module plays a much more crucial role in FP-AdaMetric model than in other baselines.

FPAdaMetric: False-Positive-Aware Adaptive Metric Learning for Session-Based Recommendation

Blackbox transfer attacks for image classifiers have been extensively studied in recent years. In contrast, little progress has been made on transfer attacks for object detectors. Object detectors take a holistic view of the image and the detection of one object (or lack thereof) often depends on other objects in the scene. This makes such detectors inherently context-aware and adversarial attacks in this space are more challenging than those targeting image classifiers. In this paper, we present a new approach to generate context-aware attacks for object detectors. We show that by using co-occurrence of objects and their relative locations and sizes as context information, we can successfully generate targeted mis-categorization attacks that achieve higher transfer success rates on blackbox object detectors than the state-of-the-art. We test our approach on a variety of object detectors with images from PASCAL VOC and MS COCO datasets and demonstrate up to 20 percentage points improvement in performance compared to the other state-of-the-art methods.

Context-Aware Transfer Attacks for Object Detection

On-device directional hearing requires audio source separation from a given direction while achieving stringent human-imperceptible latency requirements. While neural nets can achieve significantly better performance than traditional beamformers, all existing models fall short of supporting low-latency causal inference on computationally-constrained wearables. We present DeepBeam, a hybrid model that combines traditional beamformers with a custom lightweight neural net. The former reduces the computational burden of the latter and also improves its generalizability, while the latter is designed to further reduce the memory and computational overhead to enable real-time and low-latency operations. Our evaluation shows comparable performance to state-of-the-art causal inference models on synthetic data while achieving a 5x reduction of model size, 4x reduction of computation per second, 5x reduction in processing time and generalizing better to real hardware data. Further, our real-time hybrid model runs in 8 ms on mobile CPUs designed for low-power wearable devices and achieves an end-to-end latency of 17.5 ms.

Hybrid Neural Networks for On-Device Directional Hearing

Volitionality and subject animacy are fundamental and closely related properties of an event. Their classification is challenging because it requires contextual text understanding and a huge amount of labeled data. This paper proposes a novel method that jointly learns volitionality and subject animacy at a low cost, heuristically labeling events in a raw corpus. Volitionality labels are assigned using a small lexicon of volitional and non-volitional adverbs such as deliberately and accidentally; subject animacy labels are assigned using a list of animate and inanimate nouns obtained from ontological knowledge. We then consider the problem of learning a classifier from the labeled events so that it can perform well on unlabeled events without the words used for labeling. We view the problem as a bias reduction or unsupervised domain adaptation problem and apply the techniques. We conduct experiments with crowdsourced gold data in Japanese and English and show that our method effectively learns volitionality and subject animacy without manually labeled data.

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Recurrent Neural Network Controllers Synthesis with Stability Guarantees for Partially Observed Systems

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Recurrent Neural Network Controllers Synthesis with Stability Guarantees for Partially Observed Systems

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Molecular Contrastive Learning with Chemical Element Knowledge Graph

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