Qiang Liu

Housen Wang, Yuxing Chen, Sirong Cao et al.

We propose a unified framework for delay differential equations (DDEs) based on deep neural networks (DNNs) - the neural delay differential equations (NDDEs), aimed at solving the forward and inverse problems of delay differential equations. This framework could embed delay differential equations into neural networks to accommodate the diverse requirements of DDEs in terms of initial conditions, control equations, and known data. NDDEs adjust the network parameters through automatic differentiation and optimization algorithms to minimize the loss function, thereby obtaining numerical solutions to the delay differential equations without the grid dependence and polynomial interpolation typical of traditional numerical methods. In addressing inverse problems, the NDDE framework can utilize observational data to perform precise estimation of single or multiple delay parameters, which is very important in practical mathematical modeling. The results of multiple numerical experiments have shown that NDDEs demonstrate high precision in both forward and inverse problems, proving their effectiveness and promising potential in dealing with delayed differential equation issues.

Liang Wang, Qiang Liu, Shaozhen Liu et al.

Molecular property prediction (MPP) is integral to drug discovery and material science, but often faces the challenge of data scarcity in real-world scenarios. Addressing this, few-shot molecular property prediction (FSMPP) has been developed. Unlike other few-shot tasks, FSMPP typically employs a pre-trained molecular encoder and a context-aware classifier, benefiting from molecular pre-training and molecular context information. Despite these advancements, existing methods struggle with the ineffective fine-tuning of pre-trained encoders. We attribute this issue to the imbalance between the abundance of tunable parameters and the scarcity of labeled molecules, and the lack of contextual perceptiveness in the encoders. To overcome this hurdle, we propose a parameter-efficient in-context tuning method, named Pin-Tuning. Specifically, we propose a lightweight adapter for pre-trained message passing layers (MP-Adapter) and Bayesian weight consolidation for pre-trained atom/bond embedding layers (Emb-BWC), to achieve parameter-efficient tuning while preventing over-fitting and catastrophic forgetting. Additionally, we enhance the MP-Adapters with contextual perceptiveness. This innovation allows for in-context tuning of the pre-trained encoder, thereby improving its adaptability for specific FSMPP tasks. When evaluated on public datasets, our method demonstrates superior tuning with fewer trainable parameters, improving few-shot predictive performance.

Runsheng Bai, Bo Liu, Qiang Liu

Large Language Models (LLMs) exhibit impressive performance across various tasks, but deploying them for inference poses challenges. Their high resource demands often necessitate complex, costly multi-GPU pipelines, or the use of smaller, less capable models. While quantization offers a promising solution utilizing lower precision for model storage, existing methods frequently experience significant performance drops at lower precision levels. Additionally, they typically provide only a limited set of solutions at specific bit levels, many of which are extensively manually tuned. To address these challenges, we propose a new method called SKIM: Scaled K-means clustering wIth Mixed precision. Our approach introduces two novel techniques: 1. A greedy algorithm to solve approximately optimal bit allocation across weight channels, and 2. A trainable scaling vector for non-differentiable K-means clustering. These techniques substantially improve performance and can be adapted to any given bit. Notably, in terms of model perplexity, our method narrows the gap between 3-bit quantized LLaMA models and their full precision counterparts by 16.3% on average.