Pre-trained Molecular Language Models with Random Functional Group Masking

Recent advancements in computational chemistry have leveraged the power of trans-former-based language models, such as MoLFormer, pre-trained using a vast amount of simplified molecular-input line-entry system (SMILES) sequences, to understand and predict molecular properties and activities, a critical step in fields like drug discovery and materials science. To further improve performance, researchers have introduced graph neural networks with graph-based molecular representations, such as GEM, incorporating the topology, geometry, 2D or even 3D structures of molecules into pre-training. While most of molecular graphs in existing studies were automatically converted from SMILES sequences, it is to assume that transformer-based language models might be able to implicitly learn structure-aware representations from SMILES sequences. In this paper, we propose \ours{} -- a SMILES-based \underline{\em M}olecular \underline{\em L}anguage \underline{\em M}odel, which randomly masking SMILES subsequences corresponding to specific molecular \underline{\em F}unctional \underline{\em G}roups to incorporate structure information of atoms during the pre-training phase. This technique aims to compel the model to better infer molecular structures and properties, thus enhancing its predictive capabilities. Extensive experimental evaluations across 11 benchmark classification and regression tasks in the chemical domain demonstrate the robustness and superiority of \ours{}. Our findings reveal that \ours{} outperforms existing pre-training models, either based on SMILES or graphs, in 9 out of the 11 downstream tasks, ranking as a close second in the remaining ones.

RMT-BVQA: Recurrent Memory Transformer-based Blind Video Quality Assessment for Enhanced Video Content

With recent advances in deep learning, numerous algorithms have been developed to enhance video quality, reduce visual artefacts and improve perceptual quality. However, little research has been reported on the quality assessment of enhanced content - the evaluation of enhancement methods is often based on quality metrics that were designed for compression applications. In this paper, we propose a novel blind deep video quality assessment (VQA) method specifically for enhanced video content. It employs a new Recurrent Memory Transformer (RMT) based network architecture to obtain video quality representations, which is optimised through a novel content-quality-aware contrastive learning strategy based on a new database containing 13K training patches with enhanced content. The extracted quality representations are then combined through linear regression to generate video-level quality indices. The proposed method, RMT-BVQA, has been evaluated on the VDPVE (VQA Dataset for Perceptual Video Enhancement) database through a five-fold cross validation. The results show its superior correlation performance when compared to ten existing no-reference quality metrics.

GraphRARE: Reinforcement Learning Enhanced Graph Neural Network with Relative Entropy

Graph neural networks (GNNs) have shown advantages in graph-based analysis tasks. However, most existing methods have the homogeneity assumption and show poor performance on heterophilic graphs, where the linked nodes have dissimilar features and different class labels, and the semantically related nodes might be multi-hop away. To address this limitation, this paper presents GraphRARE, a general framework built upon node relative entropy and deep reinforcement learning, to strengthen the expressive capability of GNNs. An innovative node relative entropy, which considers node features and structural similarity, is used to measure mutual information between node pairs. In addition, to avoid the sub-optimal solutions caused by mixing useful information and noises of remote nodes, a deep reinforcement learning-based algorithm is developed to optimize the graph topology. This algorithm selects informative nodes and discards noisy nodes based on the defined node relative entropy. Extensive experiments are conducted on seven real-world datasets. The experimental results demonstrate the superiority of GraphRARE in node classification and its capability to optimize the original graph topology.

Accelerating Learnt Video Codecs with Gradient Decay and Layer-wise Distillation

In recent years, end-to-end learnt video codecs have demonstrated their potential to compete with conventional coding algorithms in term of compression efficiency. However, most learning-based video compression models are associated with high computational complexity and latency, in particular at the decoder side, which limits their deployment in practical applications. In this paper, we present a novel model-agnostic pruning scheme based on gradient decay and adaptive layer-wise distillation. Gradient decay enhances parameter exploration during sparsification whilst preventing runaway sparsity and is superior to the standard Straight-Through Estimation. The adaptive layer-wise distillation regulates the sparse training in various stages based on the distortion of intermediate features. This stage-wise design efficiently updates parameters with minimal computational overhead. The proposed approach has been applied to three popular end-to-end learnt video codecs, FVC, DCVC, and DCVC-HEM. Results confirm that our method yields up to 65% reduction in MACs and 2x speed-up with less than 0.3dB drop in BD-PSNR. Supporting code and supplementary material can be downloaded from: https://jasminepp.github.io/lightweightdvc/

CLGT: A Graph Transformer for Student Performance Prediction in Collaborative Learning

Modeling and predicting the performance of students in collaborative learning paradigms is an important task. Most of the research presented in literature regarding collaborative learning focuses on the discussion forums and social learning networks. There are only a few works that investigate how students interact with each other in team projects and how such interactions affect their academic performance. In order to bridge this gap, we choose a software engineering course as the study subject. The students who participate in a software engineering course are required to team up and complete a software project together. In this work, we construct an interaction graph based on the activities of students grouped in various teams. Based on this student interaction graph, we present an extended graph transformer framework for collaborative learning (CLGT) for evaluating and predicting the performance of students. Moreover, the proposed CLGT contains an interpretation module that explains the prediction results and visualizes the student interaction patterns. The experimental results confirm that the proposed CLGT outperforms the baseline models in terms of performing predictions based on the real-world datasets. Moreover, the proposed CLGT differentiates the students with poor performance in the collaborative learning paradigm and gives teachers early warnings, so that appropriate assistance can be provided.