Multimodal emotion recognition aims to recognize emotions for each utterance of multiple modalities, which has received increasing attention for its application in human-machine interaction. Current graph-based methods fail to simultaneously depict global contextual features and local diverse uni-modal features in a dialogue. Furthermore, with the number of graph layers increasing, they easily fall into over-smoothing. In this paper, we propose a method for joint modality fusion and graph contrastive learning for multimodal emotion recognition (Joyful), where multimodality fusion, contrastive learning, and emotion recognition are jointly optimized. Specifically, we first design a new multimodal fusion mechanism that can provide deep interaction and fusion between the global contextual and uni-modal specific features. Then, we introduce a graph contrastive learning framework with inter-view and intra-view contrastive losses to learn more distinguishable representations for samples with different sentiments. Extensive experiments on three benchmark datasets indicate that Joyful achieved state-of-the-art (SOTA) performance compared to all baselines.
Speech emotion recognition (SER) has drawn increasing attention for its applications in human-machine interaction. However, existing SER methods ignore the information gap between the pre-training speech recognition task and the downstream SER task, leading to sub-optimal performance. Moreover, they require much time to fine-tune on each specific speech dataset, restricting their effectiveness in real-world scenes with large-scale noisy data. To address these issues, we propose an active learning (AL) based Fine-Tuning framework for SER that leverages task adaptation pre-training (TAPT) and AL methods to enhance performance and efficiency. Specifically, we first use TAPT to minimize the information gap between the pre-training and the downstream task. Then, AL methods are used to iteratively select a subset of the most informative and diverse samples for fine-tuning, reducing time consumption. Experiments demonstrate that using only 20\%pt. samples improves 8.45\%pt. accuracy and reduces 79\%pt. time consumption.
In the technical report, we provide our solution for OGB-LSC 2022 Graph Regression Task. The target of this task is to predict the quantum chemical property, HOMO-LUMO gap for a given molecule on PCQM4Mv2 dataset. In the competition, we designed two kinds of models: Transformer-M-ViSNet which is an geometry-enhanced graph neural network for fully connected molecular graphs and Pretrained-3D-ViSNet which is a pretrained ViSNet by distilling geomeotric information from optimized structures. With an ensemble of 22 models, ViSNet Team achieved the MAE of 0.0723 eV on the test-challenge set, dramatically reducing the error by 39.75% compared with the best method in the last year competition.
Molecular conformation generation aims to generate three-dimensional coordinates of all the atoms in a molecule and is an important task in bioinformatics and pharmacology. Previous distance-based methods first predict interatomic distances and then generate conformations based on them, which could result in conflicting distances. In this work, we propose a method that directly predicts the coordinates of atoms. We design a dedicated loss function for conformation generation, which is invariant to roto-translation of coordinates of conformations and permutation of symmetric atoms in molecules. We further design a backbone model that stacks multiple blocks, where each block refines the conformation generated by its preceding block. Our method achieves state-of-the-art results on four public benchmarks: on small-scale GEOM-QM9 and GEOM-Drugs which have $200$K training data, we can improve the previous best matching score by $3.5\%$ and $28.9\%$; on large-scale GEOM-QM9 and GEOM-Drugs which have millions of training data, those two improvements are $47.1\%$ and $36.3\%$. This shows the effectiveness of our method and the great potential of the direct approach. Our code is released at \url{https://github.com/DirectMolecularConfGen/DMCG}.
The identification of active binding drugs for target proteins (termed as drug-target interaction prediction) is the key challenge in virtual screening, which plays an essential role in drug discovery. Although recent deep learning-based approaches achieved better performance than molecular docking, existing models often neglect certain aspects of the intermolecular information, hindering the performance of prediction. We recognize this problem and propose a novel approach named Intermolecular Graph Transformer (IGT) that employs a dedicated attention mechanism to model intermolecular information with a three-way Transformer-based architecture. IGT outperforms state-of-the-art approaches by 9.1% and 20.5% over the second best for binding activity and binding pose prediction respectively, and shows superior generalization ability to unseen receptor proteins. Furthermore, IGT exhibits promising drug screening ability against SARS-CoV-2 by identifying 83.1% active drugs that have been validated by wet-lab experiments with near-native predicted binding poses.