Weizhi Ma

Yuancheng Sun, Yimeng Chen, Weizhi Ma et al.

Molecular property prediction is essential for drug discovery. In recent years, deep learning methods have been introduced to this area and achieved state-of-the-art performances. However, most of existing methods ignore the intrinsic relations between molecular properties which can be utilized to improve the performances of corresponding prediction tasks. In this paper, we propose a new approach, namely Physics properties Enhanced Molecular Property prediction (PEMP), to utilize relations between molecular properties revealed by previous physics theory and physical chemistry studies. Specifically, we enhance the training of the chemical and physiological property predictors with related physics property prediction tasks. We design two different methods for PEMP, respectively based on multi-task learning and transfer learning. Both methods include a model-agnostic molecule representation module and a property prediction module. In our implementation, we adopt both the state-of-the-art molecule embedding models under the supervised learning paradigm and the pretraining paradigm as the molecule representation module of PEMP, respectively. Experimental results on public benchmark MoleculeNet show that the proposed methods have the ability to outperform corresponding state-of-the-art models.

Yuanqing Yu, Yifan Wang, Weizhi Ma et al.

Generative recommendation has recently emerged as a promising paradigm for sequential recommendation. It formulates the task as an autoregressive generation process, predicting tokens of the next item conditioned on user interaction histories. Existing generative recommendation models are typically trained with token-level likelihood objectives such as cross-entropy loss, while employing beam search during inference to generate ranked candidates. However, this leads to a fundamental training-inference inconsistency: standard training assumes ground-truth tokens are always available, while beam search prunes low-probability branches during inference, causing the correct item to be prematurely discarded when its prefixes receive low scores. To address this issue, we propose the Adaptive Prefix-Aware Optimization (APAO) framework, which introduces prefix-level optimization losses to better align the training objective with the inference setting. Furthermore, we design an adaptive worst-prefix optimization strategy that dynamically focuses on the most vulnerable prefixes during training, thereby enhancing the model's ability to retain correct candidates under beam search constraints. We provide theoretical analyses to demonstrate the effectiveness and efficiency of our framework. Extensive experiments show that APAO consistently alleviates the training-inference inconsistency and improves performance across generative recommendation backbones. Our codes are publicly available at https://github.com/yuyq18/APAO.