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Pretraining molecular representation models without labels is fundamental to various applications. Conventional methods mainly process 2D molecular graphs and focus solely on 2D tasks, making their pretrained models incapable of characterizing 3D geometry and thus defective for downstream 3D tasks. In this work, we tackle 3D molecular pretraining in a complete and novel sense. In particular, we first propose to adopt an equivariant energy-based model as the backbone for pretraining, which enjoys the merits of fulfilling the symmetry of 3D space. Then we develop a node-level pretraining loss for force prediction, where we further exploit the Riemann-Gaussian distribution to ensure the loss to be E(3)-invariant, enabling more robustness. Moreover, a graph-level noise scale prediction task is also leveraged to further promote the eventual performance. We evaluate our model pretrained from a large-scale 3D dataset GEOM-QM9 on two challenging 3D benchmarks: MD17 and QM9. The experimental results support the better efficacy of our method against current state-of-the-art pretraining approaches, and verify the validity of our design for each proposed component. 

AAAI 2023

Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs

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.

poster

In the expansion of biomedical dataset, the same category may be labeled with different terms, thus being tedious and onerous to curate these terms. Therefore, automatically mapping synonymous terms onto the ontologies is desirable, which we name as biomedical synonym prediction task. Unlike biomedical concept normalization (BCN), no clues from context can be used to enhance synonym prediction, making it essential to extract graph features from ontology. We introduce an expert-curated dataset OBO-syn encompassing 70 different types of concepts and 2 million curated concept-term pairs for evaluating synonym prediction methods. We find BCN methods perform weakly on this task for not making full use of graph information. Therefore, we propose GraphPrompt, a prompt-based learning approach that creates prompt templates according to the graphs. GraphPrompt obtained 37.2% and 28.5% improvement on zero-shot and few-shot settings respectively, indicating the effectiveness of these graph-based prompt templates. We envision that our method GraphPrompt and OBO-syn dataset can be broadly applied to graph-based NLP tasks, and serve as the basis for analyzing diverse and accumulating biomedical data.

GraphPrompt: Graph-based Prompt Templates For Biomedical Synonym Prediction

Accurate forecasting of tropical cyclone (TC) plays a critical role in the prevention and defense of TC disasters. We must explore a more accurate method for TC prediction. Deep learning methods are increasingly being implemented to make TC prediction more accurate. However, most existing methods lack a generic framework for adapting heterogeneous meteorological data and do not focus on the importance of the environment. Therefore, we propose a Multi-Generator Tropical Cyclone Forecasting model (MGTCF), a generic, extensible, multi-modal TC prediction model with the key modules of Generator Chooser Network (GC-Net) and Environment Net (Env-Net). The proposed method can utilize heterogeneous meteorologic data efficiently and mine environmental factors. In addition, the Multi-generator with Generator Chooser Net is proposed to tackle the drawbacks of single-generator TC prediction methods: the prediction of undesired out-of-distribution samples and the problems stemming from insufficient learning ability. To prove the effectiveness of MGTCF, we conduct extensive experiments on the China Meteorological Administration Tropical Cyclone Best Track Dataset. MGTCF obtains better performance compared with other deep learning methods and outperforms the official prediction method of the China Central Meteorological Observatory in most indexes.	

MGTCF: Multi-Generator Tropical Cyclone Forecasting with Heterogeneous Meteorological Data

Due to the flexibility and ease of control, unmanned aerial vehicles (UAVs) have been increasingly used in various scenarios and applications in recent years. Training UAVs with reinforcement learning (RL) for a specific task is often expensive in terms of time and computation. However, it is known that the main effort of the learning process is made to fit the low-level physical dynamics systems instead of the high-level task itself. 
In this paper, we study to apply UAVs in the dynamic target intercept (DTI) task, where the dynamics systems equipped by different UAV models are correspondingly distinct. To this end, we propose a dynamics and task decoupled RL architecture to address the inefficient learning procedure, where the RL module focuses on modeling the DTI task without involving physical dynamics, and the design of states, actions, and rewards are completely task-oriented while the dynamics control module can adaptively convert actions from the RL module to dynamics signals to control different UAVs without retraining the RL module. We show the efficiency and efficacy of our results in comparison and ablation experiments against state-of-the-art methods.

A Dynamics and Task Decoupled Reinforcement Learning Architecture for High-efficiency Dynamic Target Intercept

Recent interest in point cloud analysis has led rapid progress in designing deep learning methods for 3D models. However, state-of-the-art models are not robust to rotations, which remains an unknown prior to real applications and harms the model performance. In this work, we introduce a novel Patch-wise Rotation-invariant network (PaRot), which achieves rotation invariance via feature disentanglement and produces consistent predictions for samples with arbitrary rotations. Specifically, we design a siamese training module which disentangles rotation invariance and equivariance from patches defined over different scales, e.g., the local geometry and global shape, via a pair of rotations. However, our disentangled invariant feature loses the intrinsic pose information of each patch. To solve this problem, we propose a rotation-invariant geometric relation to restore the relative pose with equivariant information for patches defined over different scales. Utilising the pose information, we propose a hierarchical module which implements intra-scale and inter-scale feature aggregation for 3D shape learning. Moreover, we introduce a pose-aware feature propagation process with the rotation-invariant relative pose information embedded. Experiments show that our disentanglement module extracts high-quality rotation-robust features and the proposed lightweight model achieves competitive results in rotated 3D object classification and part segmentation tasks.

PaRot: Patch-Wise Rotation-Invariant Network via Feature Disentanglement and Pose Restoration

Graph neural networks (GNNs) have shown remarkable performance on diverse graph mining tasks. While sharing the same message passing framework, our study shows that different GNNs learn distinct knowledge from the same graph. This implies potential performance improvement by distilling the complementary knowledge from multiple models. However, knowledge distillation (KD) transfers knowledge from high-capacity teachers to a lightweight student, which deviates from our scenario: GNNs are often shallow. To transfer knowledge effectively, we need to tackle two challenges: how to transfer knowledge from compact teachers to a student with the same capacity; and, how to exploit student GNN's own learning ability. In this paper, we propose a novel adaptive KD framework, called BGNN, which sequentially transfers knowledge from multiple GNNs into a student GNN. We also introduce an adaptive temperature module and a weight boosting module. These modules guide the student to the appropriate knowledge for effective learning. Extensive experiments have demonstrated the effectiveness of BGNN. In particular, we achieve up to 3.05% improvement for node classification and 7.67% improvement for graph classification over vanilla GNNs.

Boosting Graph Neural Networks via Adaptive Knowledge Distillation

Neural scene representation and rendering methods have shown promise in learning the implicit form of scene structure without supervision. However, the implicit representation learned in most existing methods is non-expandable and cannot be inferred online for novel scenes, which makes the learned representation difficult to be applied across different reinforcement learning (RL) tasks. In this work, we introduce Scene Memory Network (SMN) to achieve online spatial memory construction and expansion for view rendering in novel scenes. SMN models the camera projection and back-projection as spatially aware memory control processes, where the memory values store the information of the partial 3D area, and the memory keys indicate the position of that area. The memory controller can learn the geometry property from observations without the camera's intrinsic parameters and depth supervision. We further apply the memory constructed by SMN to exploration and navigation tasks. The experimental results reveal the generalization ability of our proposed SMN in large-scale scene synthesis and its potential to improve the performance of spatial RL tasks.

Scalable Spatial Memory for Scene Rendering And Navigation

We study the problem of explainability-first clustering where explainability becomes a first-class citizen for clustering. Previous clustering approaches use decision trees for explanation, but only after the clustering is completed. In contrast, our approach is to perform clustering and decision tree training holistically where the decision tree's performance and size also influence the clustering results. We assume the attributes for clustering and explaining are distinct, although this is not necessary. We observe that our problem is a monotonic optimization where the objective function is a difference of monotonic functions. We then propose an efficient branch-and-bound algorithm for finding the best parameters that lead to a balance of clustering accuracy and decision tree explainability. Our experiments show that our method can improve the explainability of any clustering that fits in our framework.

XClusters: Explainability-first Clustering

Much of named entity recognition (NER) research focuses on developing dataset-specific models based on data from the domain of interest, and a limited set of related entity types. This is frustrating as each new dataset requires a new model to be trained and stored. In this work, we present a ``versatile'' model---the Prompting-based Unified NER system (PUnifiedNER)---that works with data from different domains and can recognise up to 37 entity types simultaneously, and theoretically it could be as many as possible. By using prompt learning, PUnifiedNER is a novel approach that is able to jointly train across multiple corpora, implementing intelligent on-demand entity recognition. Experimental results show that PUnifiedNER leads to significant prediction benefits compared to dataset-specific models with impressively reduced model deployment costs. Furthermore, the performance of PUnifiedNER can achieve competitive or even better performance than state-of-the-art domain-specific methods for some datasets. We also perform comprehensive pilot and ablation studies to support in-depth analysis of each component in PUnifiedNER.

PUnifiedNER: a Prompting-Based Unified NER System for Diverse Datasets

Modeling multi-variate time-series (MVTS) data is a long-standing research subject and has found wide applications. Recently, there is a surge of interest in modeling spatial relations between variables as graphs, i.e., first learning one static graph for each dataset and then exploiting the graph structure via graph neural networks. However, as spatial relations may differ substantially across samples, building one static graph for all the samples inherently limits flexibility and severely degrades the performance in practice. To address this issue, we propose a framework for fine-grained modeling and utilization of spatial correlation between variables. By analyzing the statistical properties of real-world datasets, a universal decomposition of spatial correlation graphs is first identified. Specifically, the hidden spatial relations can be decomposed into a prior part, which applies across all the samples, and a dynamic part, which varies between samples, and building different graphs is necessary to model these relations. To better coordinate the learning of the two relational graphs, we propose a min-max learning paradigm that not only regulates the common part of different dynamic graphs but also guarantees spatial distinguishability among samples. The experimental results show that our proposed model outperforms the state-of-the-art baseline methods on both time-series forecasting and time-series point prediction tasks.

Learning Decomposed Spatial Relations for Multi-Variate Time-Series Modeling

Pursuit-evasion games on graphs model coordination of police forces chasing a fleeing felon in real-world urban settings, using the standard framework of imperfect-information extensive-form games (EFGs). In recent years, solving EFGs has been largely dominated by the Policy-Space Response Oracle (PSRO) methods due to their modularity, scalability, and favorable convergence properties. However, even these methods quickly reach their limits when facing large combinatorial strategy spaces of the pursuit-evasion games. To improve their efficiency, we integrate the pre-training and fine-tuning paradigm into the core module of PSRO -- the repeated computation of the best response. First, we pre-train the pursuer's policy base model against many different strategies of the evader. Then we proceed with the PSRO loop and fine-tune the pre-trained policy to attain the pursuer's best responses. The empirical evaluation shows that our approach significantly outperforms the baselines in terms of speed and scalability, and can solve even games on street maps of megalopolises with tens of thousands of crossroads -- a scale beyond the effective reach of previous methods. 

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Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs

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