Du Jiang

Ruichen Li, Haotian Ye, Du Jiang et al.

Neural network-based variational Monte Carlo (NN-VMC) has emerged as a promising cutting-edge technique of ab initio quantum chemistry. However, the high computational cost of existing approaches hinders their applications in realistic chemistry problems. Here, we report the development of a new NN-VMC method that achieves a remarkable speed-up by more than one order of magnitude, thereby greatly extending the applicability of NN-VMC to larger systems. Our key design is a novel computational framework named Forward Laplacian, which computes the Laplacian associated with neural networks, the bottleneck of NN-VMC, through an efficient forward propagation process. We then demonstrate that Forward Laplacian is not only versatile but also facilitates more developments of acceleration methods across various aspects, including optimization for sparse derivative matrix and efficient neural network design. Empirically, our approach enables NN-VMC to investigate a broader range of atoms, molecules and chemical reactions for the first time, providing valuable references to other ab initio methods. The results demonstrate a great potential in applying deep learning methods to solve general quantum mechanical problems.

Renze Lou, Hanzi Xu, Sijia Wang et al.

Numerous studies have assessed the proficiency of AI systems, particularly large language models (LLMs), in facilitating everyday tasks such as email writing, question answering, and creative content generation. However, researchers face unique challenges and opportunities in leveraging LLMs for their own work, such as brainstorming research ideas, designing experiments, and writing or reviewing papers. In this study, we introduce AAAR-1.0, a benchmark dataset designed to evaluate LLM performance in three fundamental, expertise-intensive research tasks: (i) EquationInference, assessing the correctness of equations based on the contextual information in paper submissions; (ii) ExperimentDesign, designing experiments to validate research ideas and solutions; (iii) PaperWeakness, identifying weaknesses in paper submissions; and (iv) REVIEWCRITIQUE, identifying each segment in human reviews is deficient or not. AAAR-1.0 differs from prior benchmarks in two key ways: first, it is explicitly research-oriented, with tasks requiring deep domain expertise; second, it is researcher-oriented, mirroring the primary activities that researchers engage in on a daily basis. An evaluation of both open-source and proprietary LLMs reveals their potential as well as limitations in conducting sophisticated research tasks. We will keep iterating AAAR-1.0 to new versions.

Jiangshu Du, Wenpeng Yin, Philip Yu

The quadratic complexity of standard self-attention severely limits the application of Transformer-based models to long-context tasks. While efficient Transformer variants exist, they often require architectural changes and costly pre-training from scratch. To circumvent this, we propose ScaleFormer(Span Representation Cumulation for Long-Context Transformer) - a simple and effective plug-and-play framework that adapts off-the-shelf pre-trained encoder-decoder models to process long sequences without requiring architectural modifications. Our approach segments long inputs into overlapping chunks and generates a compressed, context-aware representation for the decoder. The core of our method is a novel, parameter-free fusion mechanism that endows each chunk's representation with structural awareness of its position within the document. It achieves this by enriching each chunk's boundary representations with cumulative context vectors from all preceding and succeeding chunks. This strategy provides the model with a strong signal of the document's narrative flow, achieves linear complexity, and enables pre-trained models to reason effectively over long-form text. Experiments on long-document summarization show that our method is highly competitive with and often outperforms state-of-the-art approaches without requiring architectural modifications or external retrieval mechanisms.