BatmanNet: Bi-branch Masked Graph Transformer Autoencoder for Molecular Representation

Although substantial efforts have been made using graph neural networks (GNNs) for AI-driven drug discovery (AIDD), effective molecular representation learning remains an open challenge, especially in the case of insufficient labeled molecules. Recent studies suggest that big GNN models pre-trained by self-supervised learning on unlabeled datasets enable better transfer performance in downstream molecular property prediction tasks. However, they often require large-scale datasets and considerable computational resources, which is time-consuming, computationally expensive, and environmentally unfriendly. To alleviate these limitations, we propose a novel pre-training model for molecular representation learning, Bi-branch Masked Graph Transformer Autoencoder (BatmanNet). BatmanNet features two tailored and complementary graph autoencoders to reconstruct the missing nodes and edges from a masked molecular graph. To our surprise, BatmanNet discovered that the highly masked proportion (60%) of the atoms and bonds achieved the best performance. We further propose an asymmetric graph-based encoder-decoder architecture for either nodes and edges, where a transformer-based encoder only takes the visible subset of nodes or edges, and a lightweight decoder reconstructs the original molecule from the latent representation and mask tokens. With this simple yet effective asymmetrical design, our BatmanNet can learn efficiently even from a much smaller-scale unlabeled molecular dataset to capture the underlying structural and semantic information, overcoming a major limitation of current deep neural networks for molecular representation learning. For instance, using only 250K unlabelled molecules as pre-training data, our BatmanNet with 2.575M parameters achieves a 0.5% improvement on the average AUC compared with the current state-of-the-art method with 100M parameters pre-trained on 11M molecules.

Search to Pass Messages for Temporal Knowledge Graph Completion

Completing missing facts is a fundamental task for temporal knowledge graphs (TKGs). Recently, graph neural network (GNN) based methods, which can simultaneously explore topological and temporal information, have become the state-of-the-art (SOTA) to complete TKGs. However, these studies are based on hand-designed architectures and fail to explore the diverse topological and temporal properties of TKG. To address this issue, we propose to use neural architecture search (NAS) to design data-specific message passing architecture for TKG completion. In particular, we develop a generalized framework to explore topological and temporal information in TKGs. Based on this framework, we design an expressive search space to fully capture various properties of different TKGs. Meanwhile, we adopt a search algorithm, which trains a supernet structure by sampling single path for efficient search with less cost. We further conduct extensive experiments on three benchmark datasets. The results show that the searched architectures by our method achieve the SOTA performances. Besides, the searched models can also implicitly reveal diverse properties in different TKGs. Our code is released in https://github.com/striderdu/SPA.

Frustratingly Simple Entity Tracking with Effective Use of Multi-Task Learning Models

We present SET, a frustratingly Simple-yet-effective approach for Entity Tracking in procedural text. Compared with state-of-the-art entity tracking models that require domain-specific pre-training, SET simply fine-tunes off-the-shelf T5 with customized formats and gets comparable or even better performance on multiple datasets. Concretely, SET tackles the state and location prediction in entity tracking independently and formulates them as multi-choice and extractive QA problems, respectively. Through a series of careful analyses, we show that T5's supervised multi-task learning plays an important role in the success of SET. In addition, we reveal that SET has a strong capability of understanding implicit entity transformations, suggesting that multi-task transfer learning should be further explored in future entity tracking research.

A Comprehensive Survey of Data Augmentation in Visual Reinforcement Learning

Visual reinforcement learning (RL), which makes decisions directly from high-dimensional visual inputs, has demonstrated significant potential in various domains. However, deploying visual RL techniques in the real world remains challenging due to their low sample efficiency and large generalization gaps. To tackle these obstacles, data augmentation (DA) has become a widely used technique in visual RL for acquiring sample-efficient and generalizable policies by diversifying the training data. This survey aims to provide a timely and essential review of DA techniques in visual RL in recognition of the thriving development in this field. In particular, we propose a unified framework for analyzing visual RL and understanding the role of DA in it. We then present a principled taxonomy of the existing augmentation techniques used in visual RL and conduct an in-depth discussion on how to better leverage augmented data in different scenarios. Moreover, we report a systematic empirical evaluation of DA-based techniques in visual RL and conclude by highlighting the directions for future research. As the first comprehensive survey of DA in visual RL, this work is expected to offer valuable guidance to this emerging field.

ThinkSum: Probabilistic reasoning over sets using large language models

Large language models (LLMs) have a substantial capacity for high-level analogical reasoning: reproducing patterns in linear text that occur in their training data (zero-shot evaluation) or in the provided context (few-shot in-context learning). However, recent studies show that even the largest LLMs fail in scenarios that require reasoning over multiple objects or facts or making sequences of logical deductions. We propose a two-stage probabilistic inference paradigm, ThinkSum, that reasons over sets of objects or facts in a structured manner. In the first stage (Think -- 'fast' retrieval of associations), a LLM is queried in parallel over a set of phrases extracted from the prompt or an auxiliary model call. In the second stage (Sum -- 'slow' probabilistic inference or reasoning), the results of these queries are aggregated to make the final prediction. We demonstrate the advantages of ThinkSum on the BIG-bench suite of evaluation tasks, achieving improvements over the state of the art using GPT-family models on ten difficult tasks, often with far smaller model variants. We compare and contrast ThinkSum with other proposed modifications to direct prompting of LLMs, such as variants of chain-of-thought prompting. We argue that because the probabilistic inference in ThinkSum is performed outside of calls to the LLM, ThinkSum is less sensitive to prompt design, yields more interpretable predictions, and can be flexibly combined with latent variable models to extract structured knowledge from LLMs.

Cross Task Neural Architecture Search for EEG Signal Classifications

Electroencephalograms (EEGs) are brain dynamics measured outside the brain, which have been widely utilized in non-invasive brain-computer interface applications. Recently, various neural network approaches have been proposed to improve the accuracy of EEG signal recognition. However, these approaches severely rely on manually designed network structures for different tasks which generally are not sharing the same empirical design cross-task-wise. In this paper, we propose a cross-task neural architecture search (CTNAS-EEG) framework for EEG signal recognition, which can automatically design the network structure across tasks and improve the recognition accuracy of EEG signals. Specifically, a compatible search space for cross-task searching and an efficient constrained searching method is proposed to overcome challenges brought by EEG signals. By unifying structure search on different EEG tasks, this work is the first to explore and analyze the searched structure difference cross-task-wise. Moreover, by introducing architecture search, this work is the first to analyze model performance by customizing model structure for each human subject. Detailed experimental results suggest that the proposed CTNAS-EEG could reach state-of-the-art performance on different EEG tasks, such as Motor Imagery (MI) and Emotion recognition. Extensive experiments and detailed analysis are provided as a good reference for follow-up researchers.

Visual Privacy Protection Based on Type-I Adversarial Attack

With the development of online artificial intelligence systems, many deep neural networks (DNNs) have been deployed in cloud environments. In practical applications, developers or users need to provide their private data to DNNs, such as faces. However, data transmitted and stored in the cloud is insecure and at risk of privacy leakage. In this work, inspired by Type-I adversarial attack, we propose an adversarial attack-based method to protect visual privacy of data. Specifically, the method encrypts the visual information of private data while maintaining them correctly predicted by DNNs, without modifying the model parameters. The empirical results on face recognition tasks show that the proposed method can deeply hide the visual information in face images and hardly affect the accuracy of the recognition models. In addition, we further extend the method to classification tasks and also achieve state-of-the-art performance.

A Game-Theoretic Perspective of Generalization in Reinforcement Learning

Generalization in reinforcement learning (RL) is of importance for real deployment of RL algorithms. Various schemes are proposed to address the generalization issues, including transfer learning, multi-task learning and meta learning, as well as the robust and adversarial reinforcement learning. However, there is not a unified formulation of the various schemes, as well as the comprehensive comparisons of methods across different schemes. In this work, we propose a game-theoretic framework for the generalization in reinforcement learning, named GiRL, where an RL agent is trained against an adversary over a set of tasks, where the adversary can manipulate the distributions over tasks within a given threshold. With different configurations, GiRL can reduce the various schemes mentioned above. To solve GiRL, we adapt the widely-used method in game theory, policy space response oracle (PSRO) with the following three important modifications: i) we use model-agnostic meta learning (MAML) as the best-response oracle, ii) we propose a modified projected replicated dynamics, i.e., R-PRD, which ensures the computed meta-strategy of the adversary fall in the threshold, and iii) we also propose a protocol for the few-shot learning of the multiple strategies during testing. Extensive experiments on MuJoCo environments demonstrate that our proposed methods can outperform existing baselines, e.g., MAML.

Balancing Stability and Plasticity through Advanced Null Space in Continual Learning

Continual learning is a learning paradigm that learns tasks sequentially with resources constraints, in which the key challenge is stability-plasticity dilemma, i.e., it is uneasy to simultaneously have the stability to prevent catastrophic forgetting of old tasks and the plasticity to learn new tasks well. In this paper, we propose a new continual learning approach, Advanced Null Space (AdNS), to balance the stability and plasticity without storing any old data of previous tasks. Specifically, to obtain better stability, AdNS makes use of low-rank approximation to obtain a novel null space and projects the gradient onto the null space to prevent the interference on the past tasks. To control the generation of the null space, we introduce a non-uniform constraint strength to further reduce forgetting. Furthermore, we present a simple but effective method, intra-task distillation, to improve the performance of the current task. Finally, we theoretically find that null space plays a key role in plasticity and stability, respectively. Experimental results show that the proposed method can achieve better performance compared to state-of-the-art continual learning approaches.

Online Continual Learning with Contrastive Vision Transformer

Online continual learning (online CL) studies the problem of learning sequential tasks from an online data stream without task boundaries, aiming to adapt to new data while alleviating catastrophic forgetting on the past tasks. This paper proposes a framework Contrastive Vision Transformer (CVT), which designs a focal contrastive learning strategy based on a transformer architecture, to achieve a better stability-plasticity trade-off for online CL. Specifically, we design a new external attention mechanism for online CL that implicitly captures previous tasks' information. Besides, CVT contains learnable focuses for each class, which could accumulate the knowledge of previous classes to alleviate forgetting. Based on the learnable focuses, we design a focal contrastive loss to rebalance contrastive learning between new and past classes and consolidate previously learned representations. Moreover, CVT contains a dual-classifier structure for decoupling learning current classes and balancing all observed classes. The extensive experimental results show that our approach achieves state-of-the-art performance with even fewer parameters on online CL benchmarks and effectively alleviates the catastrophic forgetting.