Lijun Wu

Shufang Xie, Rui Yan, Junliang Guo et al.

Retrosynthesis, which predicts the reactants of a given target molecule, is an essential task for drug discovery. In recent years, the machine learing based retrosynthesis methods have achieved promising results. In this work, we introduce RetroKNN, a local reaction template retrieval method to further boost the performance of template-based systems with non-parametric retrieval. We first build an atom-template store and a bond-template store that contain the local templates in the training data, then retrieve from these templates with a k-nearest-neighbor (KNN) search during inference. The retrieved templates are combined with neural network predictions as the final output. Furthermore, we propose a lightweight adapter to adjust the weights when combing neural network and KNN predictions conditioned on the hidden representation and the retrieved templates. We conduct comprehensive experiments on two widely used benchmarks, the USPTO-50K and USPTO-MIT. Especially for the top-1 accuracy, we improved 7.1% on the USPTO-50K dataset and 12.0% on the USPTO-MIT dataset. These results demonstrate the effectiveness of our method.

Chong Liu, Xiaoyang Liu, Rongqin Zheng et al.

Sequential recommendation methods are increasingly important in cutting-edge recommender systems. Through leveraging historical records, the systems can capture user interests and perform recommendations accordingly. State-of-the-art sequential recommendation models proposed very recently combine contrastive learning techniques for obtaining high-quality user representations. Though effective and performing well, the models based on contrastive learning require careful selection of data augmentation methods and pretext tasks, efficient negative sampling strategies, and massive hyper-parameters validation. In this paper, we propose an ultra-simple alternative for obtaining better user representations and improving sequential recommendation performance. Specifically, we present a simple yet effective \textbf{C}onsistency \textbf{T}raining method for sequential \textbf{Rec}ommendation (CT4Rec) in which only two extra training objectives are utilized without any structural modifications and data augmentation. Experiments on three benchmark datasets and one large newly crawled industrial corpus demonstrate that our proposed method outperforms SOTA models by a large margin and with much less training time than these based on contrastive learning. Online evaluation on real-world content recommendation system also achieves 2.717\% improvement on the click-through rate and 3.679\% increase on the average click number per capita. Further exploration reveals that such a simple method has great potential for CTR prediction. Our code is available at \url{https://github.com/ct4rec/CT4Rec.git}.

Zequn Liu, Wei Zhang, Yingce Xia et al.

Generative pre-trained Transformer (GPT) has demonstrates its great success in natural language processing and related techniques have been adapted into molecular modeling. Considering that text is the most important record for scientific discovery, in this paper, we propose MolXPT, a unified language model of text and molecules pre-trained on SMILES (a sequence representation of molecules) wrapped by text. Briefly, we detect the molecule names in each sequence and replace them to the corresponding SMILES. In this way, the SMILES could leverage the information from surrounding text, and vice versa. The above wrapped sequences, text sequences from PubMed and SMILES sequences from PubChem are all fed into a language model for pre-training. Experimental results demonstrate that MolXPT outperforms strong baselines of molecular property prediction on MoleculeNet, performs comparably to the best model in text-molecule translation while using less than half of its parameters, and enables zero-shot molecular generation without finetuning.