Bing Liang

Jiaqing Lyu, Changjie Chen, Bing Liang et al.

The AIDS epidemic has killed 40 million people and caused serious global problems. The identification of new HIV-inhibiting molecules is of great importance for combating the AIDS epidemic. Here, the Classifier Guidance Diffusion model and ligand-based virtual screening strategy are combined to discover potential HIV-inhibiting molecules for the first time. We call it Diff4VS. An extra classifier is trained using the HIV molecule dataset, and the gradient of the classifier is used to guide the Diffusion to generate HIV-inhibiting molecules. Experiments show that Diff4VS can generate more candidate HIV-inhibiting molecules than other methods. Inspired by ligand-based virtual screening, a new metric DrugIndex is proposed. The DrugIndex is the ratio of the proportion of candidate drug molecules in the generated molecule to the proportion of candidate drug molecules in the training set. DrugIndex provides a new evaluation method for evolving molecular generative models from a pharmaceutical perspective. Besides, we report a new phenomenon observed when using molecule generation models for virtual screening. Compared to real molecules, the generated molecules have a lower proportion that is highly similar to known drug molecules. We call it Degradation in molecule generation. Based on the data analysis, the Degradation may result from the difficulty of generating molecules with a specific structure in the generative model. Our research contributes to the application of generative models in drug design from method, metric, and phenomenon analysis.

Zhengwei Tao, Zhi Jin, Yifan Zhang et al.

Event reasoning is a fundamental ability that underlies many applications. It requires event schema knowledge to perform global reasoning and needs to deal with the diversity of the inter-event relations and the reasoning paradigms. How well LLMs accomplish event reasoning on various relations and reasoning paradigms remains unknown. To mitigate this disparity, we comprehensively evaluate the abilities of event reasoning of LLMs. We introduce a novel benchmark EV2 for EValuation of EVent reasoning. EV2 consists of two levels of evaluation of schema and instance and is comprehensive in relations and reasoning paradigms. We conduct extensive experiments on EV2. We find that LLMs have abilities to accomplish event reasoning but their performances are far from satisfactory. We also notice the imbalance of event reasoning abilities in LLMs. Besides, LLMs have event schema knowledge, however, they're not aligned with humans on how to utilize the knowledge. Based on these findings, we guide the LLMs in utilizing the event schema knowledge as memory leading to improvements on event reasoning.