United States

Retrosynthesis is the task of predicting reactant molecules from a given product molecule and is, important in organic chemistry because the identification of a synthetic path is as demanding as the discovery of new chemical compounds. Recently, the retrosynthesis task has been solved automatically without human expertise using powerful deep learning models. Recent deep models are primarily based on seq2seq or graph neural networks depending on the function of molecular representation, sequence, or graph. Current state-of-the-art models represent a molecule as a graph, but they require joint training with auxiliary prediction tasks, such as the most probable reaction template or reaction center prediction. Furthermore, they require additional labels by experienced chemists, thereby incurring additional cost. Herein, we propose a novel template-free model, i.e., Graph Truncated Attention (GTA), which leverages both sequence and graph representations by inserting graphical information into a seq2seq model. The proposed GTA model masks the self-attention layer using the adjacency matrix of product molecule in the encoder and applies a new loss using atom mapping acquired from an automated algorithm to the cross-attention layer in the decoder. Our model achieves new state-of-the-art records, i.e., exact match top-1 and top-10 accuracies of 51.1% and 81.6% on the USPTO-50k benchmark dataset, respectively, and 46.0% and 70.0% on the USPTO-full dataset, respectively, both without any reaction class information. The GTA model surpasses prior graph-based template-free models by 2% and 7% in terms of the top-1 and top-10 accuracies on the USPTO-50k dataset, respectively, and by over 6% for both the top-1 and top-10 accuracies on the USPTO-full dataset.

AAAI 2021

GTA: Graph Truncated Attention for Retrosynthesis

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. 

We study the sample complexity of teaching, termed as ``teaching dimension" (TDim) in the literature, for the teaching-by-reinforcement paradigm, where the teacher guides the student through rewards. This is distinct from the teaching-by-demonstration paradigm motivated by robotics applications, where the teacher teaches by providing demonstrations of state/action trajectories. The teaching-by-reinforcement paradigm applies to a wider range of real-world settings where a demonstration is inconvenient, but has not been studied systematically.  In this paper, we focus on a specific family of reinforcement learning algorithms, Q-learning, and characterize the TDim under different teachers with varying control power over the environment, and present matching optimal teaching algorithms. Our TDim results provide the minimum number of samples needed for reinforcement learning, and we discuss their connections to standard PAC-style RL sample complexity and teaching-by-demonstration sample complexity results. Our teaching algorithms have the potential to speed up RL agent learning in applications where a helpful teacher is available.

The Sample Complexity of Teaching by Reinforcement on Q-Learning

Single-view 3D object reconstruction is a challenging fundamental problem in machine perception, largely due to the morphological diversity of objects in the natural world. In particular, high curvature regions are not always represented accurately by methods trained with common set-based loss functions such as Chamfer Distance, resulting in reconstructions short-circuiting the surface or "cutting corners." To address this issue, we propose an approach to 3D reconstruction that embeds points on the surface of an object into a higher-dimensional space that captures both the original 3D surface as well as geodesic distances between points on the surface of the object. The precise specification of these additional "lifted" coordinates ultimately yields useful surface information without requiring excessive additional computation during either training or testing, in comparison with existing approaches. Our experiments show that taking advantage of these learned lifted coordinates yields better performance for estimating surface normals and generating surfaces than using point cloud reconstructions alone. Further, we find that this learned geodesic embedding space provides useful information for applications such as unsupervised object decomposition.

Geodesic-HOF: 3D Reconstruction without Cutting Corners

We introduce Wasserstein Adversarial Proximal Policy Optimization (WAPPO), a novel algorithm for visual transfer in Reinforcement Learning that explicitly learns to align the distributions of extracted features between a source and target task. WAPPO approximates and minimizes the Wasserstein-1 distance between the distributions of features from source and target domains via a novel Wasserstein Confusion objective. WAPPO outperforms the prior state-of-the-art in visual transfer and successfully transfers policies across Visual Cartpole and both the easy and hard settings of of 16 OpenAI Procgen environments.

Visual Transfer for Reinforcement Learning via Wasserstein Domain Confusion

Recently, graph neural networks for semi-supervised classification have been widely studied. However, existing methods only use the information of limited neighbors and do not deal with the inter-class connections in graphs. In this paper, we propose Adaptive aggregation with Class-Attentive Diffusion (AdaCAD), a new aggregation scheme that adaptively aggregates nodes probably of the same class among K-hop neighbors. To this end, we first propose a novel stochastic process, called Class-Attentive Diffusion (CAD), that strengthens attention to intra-class nodes and attenuates attention to inter-class nodes. In contrast to the existing diffusion methods with a transition matrix determined solely by the graph structure, CAD considers both the node features and the graph structure with the design of our class-attentive transition matrix that utilizes a classifier. Then, we further propose an adaptive update scheme that leverages different reflection ratios of the diffusion result for each node depending on the local class-context. As the main advantage, AdaCAD alleviates the problem of undesired mixing of inter-class features caused by discrepancies between node labels and the graph topology. Built on AdaCAD, we construct a simple model called Class-Attentive Diffusion Network (CAD-Net). Extensive experiments on seven benchmark datasets consistently demonstrate the efficacy of the proposed method and our CAD-Net significantly outperforms the state-of-the-art methods. Code is available at https://github.com/ljin0429/CAD-Net.

Class-Attentive Diffusion Network for Semi-Supervised Classification

We propose two generic methods for improving semi-supervised learning (SSL). The first integrates weight perturbation (WP) into existing â€œconsistency regularizationâ€ (CR) based methods. We implement WP by leveraging variational Bayesian inference (VBI). The second method proposes a novel consistency loss called â€œmaximum uncertainty regularizationâ€ (MUR). While most consistency losses act on perturbations in the vicinity of each data point, MUR actively searches for â€œvirtualâ€ points situated beyond this region that cause the most uncertain class predictions. This allows MUR to impose smoothness on a wider area in the input-output manifold. Our experiments show clear improvements in classification errors of various CR based methods when they are combined with VBI or MUR or both.

Semi-Supervised Learning with Variational Bayesian Inference and Maximum Uncertainty Regularization

Reinforcement learning algorithms are typically geared towards optimizing the expected return of an agent. However, in many practical applications, low variance in the return is desired to ensure the reliability of an algorithm. In this paper, we propose on-policy and off-policy actor-critic algorithms that optimize a performance criterion involving both mean and variance in the return. Previous work uses the second moment of return to estimate the variance indirectly. Instead, we use a much simpler recently proposed direct variance estimator which updates the estimates incrementally using temporal difference methods. Using the variance-penalized criterion, we guarantee the convergence of our algorithm to locally optimal policies for finite state action Markov decision processes. We demonstrate the utility of our algorithm in tabular and continuous MuJoCo domains. Our approach not only performs on par with actor-critic and prior variance-penalization baselines in terms of expected return, but also generates trajectories which have lower variance in the return.

Variance Penalized On-Policy and Off-Policy Actor-Critic

Major decisions from governments and other large organizations rely on measurements of the populace's well-being, but making such measurements at a broad scale is expensive and thus infrequent in much of the developing world. We propose an inexpensive, scalable, and interpretable approach to predict key livelihood indicators from public crowd-sourced street-level imagery. Such imagery can be cheaply collected and more frequently updated compared to traditional surveying methods, while containing plausibly relevant information for a range of livelihood indicators. We propose two approaches to learn from the street-level imagery: (1) a method that creates multi-household cluster representations by detecting informative objects and (2) a graph-based approach that captures the relationships between images. By visualizing what features are important to a model and how they are used, we can help end-user organizations understand the models and offer an alternate approach for index estimation that uses cheaply obtained roadway features. By comparing our results against ground data collected in nationally-representative household surveys, we demonstrate the performance of our approach in accurately predicting indicators of poverty, population, and health and its scalability by testing in two different countries, India and Kenya.  Our code is available at https://github.com/sustainlab-group/mapillarygcn.

Predicting Livelihood Indicators from Community-Generated Street-Level Imagery

Communication is essential for coordination among humans and animals. Therefore, with the introduction of intelligent agents into the world, agent-to-agent and agent-to-human communication becomes necessary. In this paper, we first study learning in matrix-based signaling games to empirically show that decentralized methods can converge to a suboptimal policy. We then propose a modification to the messaging policy, in which the sender deterministically chooses the best message that helps the receiver to infer the sender's observation. Using this modification, we see, empirically, that the agents converge to the optimal policy in nearly all the runs. We then apply this method to a partially observable gridworld environment which requires cooperation between two agents and show that, with appropriate approximation methods, the proposed sender modification can enhance existing decentralized training methods for more complex domains as well.

Inference-Based Deterministic Messaging for Multi-Agent Communication

In a dialog system, dialog act recognition and sentiment classification are two correlative tasks to capture speakersâ€™ intentions, where dialog act and sentiment can indicate the explicit and the implicit intentions separately. The dialog context information (contextual information) and the mutual interaction information are two key factors that contribute to the two related tasks. Unfortunately, none of the existing approaches consider the two important sources of information simultaneously. In this paper, we propose a Co-Interactive Graph Attention Network (Co-GAT) to jointly perform the two tasks. The core module is a proposed co-interactive graph interaction layer where a cross-utterances connection and a cross-tasks connection are constructed and iteratively updated with each other, achieving to consider the two types of information simultaneously. Experimental results on two public datasets show that our model successfully captures the two sources of information and achieve the state-of-the-art performance. In addition, we find that the contributions from the contextual and mutual interaction information do not fully overlap with contextualized word representations (BERT, Roberta, XLNet).

Co-GAT: A Co-Interactive Graph Attention Network for Joint Dialog Act Recognition and Sentiment Classification

Automated medical named entity recognition and normalization are fundamental for constructing knowledge graphs and building QA systems. When it comes to medical text, the annotation demands a foundation of expertise and professionalism. Existing methods utilize active learning to reduce costs in corpus annotation, as well as the multi-task learning strategy to model the correlations between different tasks. However, existing models do not take task-specific features for different tasks and diversity of query samples into account. To address these limitations, this paper proposes a multi-task adversarial active learning model for medical named entity recognition and normalization. In our model, the adversarial learning keeps the effectiveness of multi-task learning module and active learning module. The task discriminator eliminates the influence of irregular task-specific features. And the diversity discriminator exploits the heterogeneity between samples to meet the diversity constraint. The empirical results on two medical benchmarks demonstrate the effectiveness of our model against the existing methods.

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