Haifeng Hu

Yueming Yin, Haifeng Hu, Zhen Yang et al.

Computational discovery of ideal lead compounds is a critical process for modern drug discovery. It comprises multiple stages: hit screening, molecular property prediction, and molecule optimization. Current efforts are disparate, involving the establishment of models for each stage, followed by multi-stage multi-model integration. However, this is non-ideal, as clumsy integration of incompatible models increases research overheads, and may even reduce success rates in drug discovery. Facilitating compatibilities requires establishing inherent model consistencies across lead discovery stages. Towards that effect, we propose an open deep graph learning (DGL) based pipeline: generative adversarial feature subspace enhancement (GAFSE), which first unifies the modeling of these stages into one learning framework. GAFSE also offers standardized modular design and streamlined interfaces for future expansions and community support. GAFSE combines adversarial/generative learning, graph attention network, graph reconstruction network, and optimizes the classification/regression loss, adversarial/generative loss, and reconstruction loss simultaneously. Convergence analysis theoretically guarantees model generalization performance. Exhaustive benchmarking demonstrates that the GAFSE pipeline achieves excellent performance across almost all lead discovery stages, while also providing valuable model interpretability. Hence, we believe this tool will enhance the efficiency and productivity of drug discovery researchers.

Ronghao Lin, Haifeng Hu

Multimodal representation learning is a challenging task in which previous work mostly focus on either uni-modality pre-training or cross-modality fusion. In fact, we regard modeling multimodal representation as building a skyscraper, where laying stable foundation and designing the main structure are equally essential. The former is like encoding robust uni-modal representation while the later is like integrating interactive information among different modalities, both of which are critical to learning an effective multimodal representation. Recently, contrastive learning has been successfully applied in representation learning, which can be utilized as the pillar of the skyscraper and benefit the model to extract the most important features contained in the multimodal data. In this paper, we propose a novel framework named MultiModal Contrastive Learning (MMCL) for multimodal representation to capture intra- and inter-modality dynamics simultaneously. Specifically, we devise uni-modal contrastive coding with an efficient uni-modal feature augmentation strategy to filter inherent noise contained in acoustic and visual modality and acquire more robust uni-modality representations. Besides, a pseudo siamese network is presented to predict representation across different modalities, which successfully captures cross-modal dynamics. Moreover, we design two contrastive learning tasks, instance- and sentiment-based contrastive learning, to promote the process of prediction and learn more interactive information related to sentiment. Extensive experiments conducted on two public datasets demonstrate that our method surpasses the state-of-the-art methods.

Suofei Zhang, Xinxin Wang, Xiaofu Wu et al.

Existing deep learning-based cross-view geo-localization methods primarily focus on improving the accuracy of cross-domain image matching, rather than enabling models to comprehensively capture contextual information around the target and minimize the cost of localization errors. To support systematic research into this Distance-Aware Cross-View Geo-Localization (DACVGL) problem, we construct Distance-Aware Campus (DA-Campus), the first benchmark that pairs multi-view imagery with precise distance annotations across three spatial resolutions. Based on DA-Campus, we formulate DACVGL as a hierarchical retrieval problem across different domains. Our study further reveals that, due to the inherent complexity of spatial relationships among buildings, this problem can only be addressed via a contrastive learning paradigm, rather than conventional metric learning. To tackle this challenge, we propose Dynamic Contrastive Learning (DyCL), a novel framework that progressively aligns feature representations according to hierarchical spatial margins. Extensive experiments demonstrate that DyCL is highly complementary to existing multi-scale metric learning methods and yields substantial improvements in both hierarchical retrieval performance and overall cross-view geo-localization accuracy. Our code and benchmark are publicly available at https://github.com/anocodetest1/DyCL.

Rui Zhao, Jinming Song, Yufeng Yuan et al.

We study the problem of training a Reinforcement Learning (RL) agent that is collaborative with humans without using any human data. Although such agents can be obtained through self-play training, they can suffer significantly from distributional shift when paired with unencountered partners, such as humans. To mitigate this distributional shift, we propose Maximum Entropy Population-based training (MEP). In MEP, agents in the population are trained with our derived Population Entropy bonus to promote both pairwise diversity between agents and individual diversity of agents themselves, and a common best agent is trained by paring with agents in this diversified population via prioritized sampling. The prioritization is dynamically adjusted based on the training progress. We demonstrate the effectiveness of our method MEP, with comparison to Self-Play PPO (SP), Population-Based Training (PBT), Trajectory Diversity (TrajeDi), and Fictitious Co-Play (FCP) in the Overcooked game environment, with partners being human proxy models and real humans. A supplementary video showing experimental results is available at https://youtu.be/Xh-FKD0AAKE.