Siyuan Guo

Jifeng Hu, Yanchao Sun, Sili Huang et al.

Recent works have shown the potential of diffusion models in computer vision and natural language processing. Apart from the classical supervised learning fields, diffusion models have also shown strong competitiveness in reinforcement learning (RL) by formulating decision-making as sequential generation. However, incorporating temporal information of sequential data and utilizing it to guide diffusion models to perform better generation is still an open challenge. In this paper, we take one step forward to investigate controllable generation with temporal conditions that are refined from temporal information. We observe the importance of temporal conditions in sequential generation in sufficient explorative scenarios and provide a comprehensive discussion and comparison of different temporal conditions. Based on the observations, we propose an effective temporally-conditional diffusion model coined Temporally-Composable Diffuser (TCD), which extracts temporal information from interaction sequences and explicitly guides generation with temporal conditions. Specifically, we separate the sequences into three parts according to time expansion and identify historical, immediate, and prospective conditions accordingly. Each condition preserves non-overlapping temporal information of sequences, enabling more controllable generation when we jointly use them to guide the diffuser. Finally, we conduct extensive experiments and analysis to reveal the favorable applicability of TCD in offline RL tasks, where our method reaches or matches the best performance compared with prior SOTA baselines.

Siyuan Guo, Cheng Deng, Ying Wen et al.

In this work, we investigate the potential of large language models (LLMs) based agents to automate data science tasks, with the goal of comprehending task requirements, then building and training the best-fit machine learning models. Despite their widespread success, existing LLM agents are hindered by generating unreasonable experiment plans within this scenario. To this end, we present DS-Agent, a novel automatic framework that harnesses LLM agent and case-based reasoning (CBR). In the development stage, DS-Agent follows the CBR framework to structure an automatic iteration pipeline, which can flexibly capitalize on the expert knowledge from Kaggle, and facilitate consistent performance improvement through the feedback mechanism. Moreover, DS-Agent implements a low-resource deployment stage with a simplified CBR paradigm to adapt past successful solutions from the development stage for direct code generation, significantly reducing the demand on foundational capabilities of LLMs. Empirically, DS-Agent with GPT-4 achieves 100\% success rate in the development stage, while attaining 36\% improvement on average one pass rate across alternative LLMs in the deployment stage. In both stages, DS-Agent achieves the best rank in performance, costing \$1.60 and \$0.13 per run with GPT-4, respectively. Our data and code are open-sourced at https://github.com/guosyjlu/DS-Agent.

Siyuan Guo, Lexuan Wang, Chang Jin et al.

This paper introduces M$^{3}$-20M, a large-scale Multi-Modal Molecule dataset that contains over 20 million molecules, with the data mainly being integrated from existing databases and partially generated by large language models. Designed to support AI-driven drug design and discovery, M$^{3}$-20M is 71 times more in the number of molecules than the largest existing dataset, providing an unprecedented scale that can highly benefit the training or fine-tuning of models, including large language models for drug design and discovery tasks. This dataset integrates one-dimensional SMILES, two-dimensional molecular graphs, three-dimensional molecular structures, physicochemical properties, and textual descriptions collected through web crawling and generated using GPT-3.5, offering a comprehensive view of each molecule. To demonstrate the power of M$^{3}$-20M in drug design and discovery, we conduct extensive experiments on two key tasks: molecule generation and molecular property prediction, using large language models including GLM4, GPT-3.5, GPT-4, and Llama3-8b. Our experimental results show that M$^{3}$-20M can significantly boost model performance in both tasks. Specifically, it enables the models to generate more diverse and valid molecular structures and achieve higher property prediction accuracy than existing single-modal datasets, which validates the value and potential of M$^{3}$-20M in supporting AI-driven drug design and discovery. The dataset is available at https://github.com/bz99bz/M-3.

Siyuan Guo, Lixin Zou, Yiding Liu et al.

Post-click conversion, as a strong signal indicating the user preference, is salutary for building recommender systems. However, accurately estimating the post-click conversion rate (CVR) is challenging due to the selection bias, i.e., the observed clicked events usually happen on users' preferred items. Currently, most existing methods utilize counterfactual learning to debias recommender systems. Among them, the doubly robust (DR) estimator has achieved competitive performance by combining the error imputation based (EIB) estimator and the inverse propensity score (IPS) estimator in a doubly robust way. However, inaccurate error imputation may result in its higher variance than the IPS estimator. Worse still, existing methods typically use simple model-agnostic methods to estimate the imputation error, which are not sufficient to approximate the dynamically changing model-correlated target (i.e., the gradient direction of the prediction model). To solve these problems, we first derive the bias and variance of the DR estimator. Based on it, a more robust doubly robust (MRDR) estimator has been proposed to further reduce its variance while retaining its double robustness. Moreover, we propose a novel double learning approach for the MRDR estimator, which can convert the error imputation into the general CVR estimation. Besides, we empirically verify that the proposed learning scheme can further eliminate the high variance problem of the imputation learning. To evaluate its effectiveness, extensive experiments are conducted on a semi-synthetic dataset and two real-world datasets. The results demonstrate the superiority of the proposed approach over the state-of-the-art methods. The code is available at https://github.com/guosyjlu/MRDR-DL.

Siyuan Guo, Huiwu Liu, Xiaolong Chen et al.

In this work, we explore the potential of large language models (LLMs) for generating functional test scripts, which necessitates understanding the dynamically evolving code structure of the target software. To achieve this, we propose a case-based reasoning (CBR) system utilizing a 4R cycle (i.e., retrieve, reuse, revise, and retain), which maintains and leverages a case bank of test intent descriptions and corresponding test scripts to facilitate LLMs for test script generation. To improve user experience further, we introduce Re4, an optimization method for the CBR system, comprising reranking-based retrieval finetuning and reinforced reuse finetuning. Specifically, we first identify positive examples with high semantic and script similarity, providing reliable pseudo-labels for finetuning the retriever model without costly labeling. Then, we apply supervised finetuning, followed by a reinforcement learning finetuning stage, to align LLMs with our production scenarios, ensuring the faithful reuse of retrieved cases. Extensive experimental results on two product development units from Huawei Datacom demonstrate the superiority of the proposed CBR+Re4. Notably, we also show that the proposed Re4 method can help alleviate the repetitive generation issues with LLMs.