Yifeng Liu

Yifeng Liu, Hanwen Xu, Tangqi Fang et al.

As a fundamental task in computational chemistry, retrosynthesis prediction aims to identify a set of reactants to synthesize a target molecule. Existing template-free approaches only consider the graph structures of the target molecule, which often cannot generalize well to rare reaction types and large molecules. Here, we propose T-Rex, a text-assisted retrosynthesis prediction approach that exploits pre-trained text language models, such as ChatGPT, to assist the generation of reactants. T-Rex first exploits ChatGPT to generate a description for the target molecule and rank candidate reaction centers based both the description and the molecular graph. It then re-ranks these candidates by querying the descriptions for each reactants and examines which group of reactants can best synthesize the target molecule. We observed that T-Rex substantially outperformed graph-based state-of-the-art approaches on two datasets, indicating the effectiveness of considering text information. We further found that T-Rex outperformed the variant that only use ChatGPT-based description without the re-ranking step, demonstrate how our framework outperformed a straightforward integration of ChatGPT and graph information. Collectively, we show that text generated by pre-trained language models can substantially improve retrosynthesis prediction, opening up new avenues for exploiting ChatGPT to advance computational chemistry. And the codes can be found at https://github.com/lauyikfung/T-Rex.

Zhizhi Peng, Taotao Wang, Chonghe Zhao et al.

As machine learning technologies advance rapidly across various domains, concerns over data privacy and model security have grown significantly. These challenges are particularly pronounced when models are trained and deployed on cloud platforms or third-party servers due to the computational resource limitations of users' end devices. In response, zero-knowledge proof (ZKP) technology has emerged as a promising solution, enabling effective validation of model performance and authenticity in both training and inference processes without disclosing sensitive data. Thus, ZKP ensures the verifiability and security of machine learning models, making it a valuable tool for privacy-preserving AI. Although some research has explored the verifiable machine learning solutions that exploit ZKP, a comprehensive survey and summary of these efforts remain absent. This survey paper aims to bridge this gap by reviewing and analyzing all the existing Zero-Knowledge Machine Learning (ZKML) research from June 2017 to December 2024. We begin by introducing the concept of ZKML and outlining its ZKP algorithmic setups under three key categories: verifiable training, verifiable inference, and verifiable testing. Next, we provide a comprehensive categorization of existing ZKML research within these categories and analyze the works in detail. Furthermore, we explore the implementation challenges faced in this field and discuss the improvement works to address these obstacles. Additionally, we highlight several commercial applications of ZKML technology. Finally, we propose promising directions for future advancements in this domain.