Ke Liu

Ruiyan Zhu, Xi Cheng, Ke Liu et al.

We present SheetMind, a modular multi-agent framework powered by large language models (LLMs) for spreadsheet automation via natural language instructions. The system comprises three specialized agents: a Manager Agent that decomposes complex user instructions into subtasks; an Action Agent that translates these into structured commands using a Backus Naur Form (BNF) grammar; and a Reflection Agent that validates alignment between generated actions and the user's original intent. Integrated into Google Sheets via a Workspace extension, SheetMind supports real-time interaction without requiring scripting or formula knowledge. Experiments on benchmark datasets demonstrate an 80 percent success rate on single step tasks and approximately 70 percent on multi step instructions, outperforming ablated and baseline variants. Our results highlight the effectiveness of multi agent decomposition and grammar based execution for bridging natural language and spreadsheet functionalities.

Xin Jin, Zhonglan Li, Ke Liu et al.

In industry, there exist plenty of scenarios where old gray photos need to be automatically colored, such as video sites and archives. In this paper, we present the HistoryNet focusing on historical person's diverse high fidelity clothing colorization based on fine grained semantic understanding and prior. Colorization of historical persons is realistic and practical, however, existing methods do not perform well in the regards. In this paper, a HistoryNet including three parts, namely, classification, fine grained semantic parsing and colorization, is proposed. Classification sub-module supplies classifying of images according to the eras, nationalities and garment types; Parsing sub-network supplies the semantic for person contours, clothing and background in the image to achieve more accurate colorization of clothes and persons and prevent color overflow. In the training process, we integrate classification and semantic parsing features into the coloring generation network to improve colorization. Through the design of classification and parsing subnetwork, the accuracy of image colorization can be improved and the boundary of each part of image can be more clearly. Moreover, we also propose a novel Modern Historical Movies Dataset (MHMD) containing 1,353,166 images and 42 labels of eras, nationalities, and garment types for automatic colorization from 147 historical movies or TV series made in modern time. Various quantitative and qualitative comparisons demonstrate that our method outperforms the state-of-the-art colorization methods, especially on military uniforms, which has correct colors according to the historical literatures.

Ke Liu, Zekun Ni, Zhenyu Zhou et al.

Molecular modeling is an important topic in drug discovery. Decades of research have led to the development of high quality scalable molecular force fields. In this paper, we show that neural networks can be used to train a universal approximator for energy potential functions. By incorporating a fully automated training process we have been able to train smooth, differentiable, and predictive potential functions on large-scale crystal structures. A variety of tests have also been performed to show the superiority and versatility of the machine-learned model.

Gexin Huang, Jiawen Liang, Ke Liu et al.

Electromagnetic source imaging (ESI) requires solving a highly ill-posed inverse problem. To seek a unique solution, traditional ESI methods impose various forms of priors that may not accurately reflect the actual source properties, which may hinder their broad applications. To overcome this limitation, in this paper a novel data-synthesized spatio-temporally convolutional encoder-decoder network method termed DST-CedNet is proposed for ESI. DST-CedNet recasts ESI as a machine learning problem, where discriminative learning and latent-space representations are integrated in a convolutional encoder-decoder network (CedNet) to learn a robust mapping from the measured electroencephalography/magnetoencephalography (E/MEG) signals to the brain activity. In particular, by incorporating prior knowledge regarding dynamical brain activities, a novel data synthesis strategy is devised to generate large-scale samples for effectively training CedNet. This stands in contrast to traditional ESI methods where the prior information is often enforced via constraints primarily aimed for mathematical convenience. Extensive numerical experiments as well as analysis of a real MEG and Epilepsy EEG dataset demonstrate that DST-CedNet outperforms several state-of-the-art ESI methods in robustly estimating source signals under a variety of source configurations.

Ke Liu, Xiangyan Sun, Lei Jia et al.

Absorption, distribution, metabolism, and excretion (ADME) studies are critical for drug discovery. Conventionally, these tasks, together with other chemical property predictions, rely on domain-specific feature descriptors, or fingerprints. Following the recent success of neural networks, we developed Chemi-Net, a completely data-driven, domain knowledge-free, deep learning method for ADME property prediction. To compare the relative performance of Chemi-Net with Cubist, one of the popular machine learning programs used by Amgen, a large-scale ADME property prediction study was performed on-site at Amgen. The results showed that our deep neural network method improved current methods by a large margin. We foresee that the significantly increased accuracy of ADME prediction seen with Chemi-Net over Cubist will greatly accelerate drug discovery.