Han-Sen Zhong

Di Zhang, Wei Liu, Qian Tan et al.

Large language models (LLMs) have made impressive progress in chemistry applications. However, the community lacks an LLM specifically designed for chemistry. The main challenges are two-fold: firstly, most chemical data and scientific knowledge are stored in structured databases, which limits the model's ability to sustain coherent dialogue when used directly. Secondly, there is an absence of objective and fair benchmark that encompass most chemistry tasks. Here, we introduce ChemLLM, a comprehensive framework that features the first LLM dedicated to chemistry. It also includes ChemData, a dataset specifically designed for instruction tuning, and ChemBench, a robust benchmark covering nine essential chemistry tasks. ChemLLM is adept at performing various tasks across chemical disciplines with fluid dialogue interaction. Notably, ChemLLM achieves results comparable to GPT-4 on the core chemical tasks and demonstrates competitive performance with LLMs of similar size in general scenarios. ChemLLM paves a new path for exploration in chemical studies, and our method of incorporating structured chemical knowledge into dialogue systems sets a new standard for developing LLMs in various scientific fields. Codes, Datasets, and Model weights are publicly accessible at https://hf.co/AI4Chem

Gengyuan Hu, Wanli Ouyang, Chao-Yang Lu et al.

Scaling quantum computing to practical applications necessitates reliable quantum error correction. Although numerous correction codes have been proposed, the overall correction efficiency critically limited by the decode algorithms. We introduce GraphQEC, a code-agnostic decoder leveraging machine-learning on the graph structure of stabilizer codes with linear time complexity. GraphQEC demonstrates unprecedented accuracy and efficiency across all tested code families, including surface codes, color codes, and quantum low-density parity-check (QLDPC) codes. For instance, on a distance-12 QLDPC code, GraphQEC achieves a logical error rate of $9.55 \times 10^{-5}$, an 18-fold improvement over the previous best specialized decoder's $1.74 \times 10^{-3}$ under $p=0.005$ physical error rates, while maintaining $157μ$s/cycle decoding speed. Our approach represents the first universal solution for real-time quantum error correction across arbitrary stabilizer codes.

Yu Sun, Dongzhan Zhou, Chen Lin et al.

Academic documents are packed with texts, equations, tables, and figures, requiring comprehensive understanding for accurate Optical Character Recognition (OCR). While end-to-end OCR methods offer improved accuracy over layout-based approaches, they often grapple with significant repetition issues, especially with complex layouts in Out-Of-Domain (OOD) documents.To tackle this issue, we propose LOCR, a model that integrates location guiding into the transformer architecture during autoregression. We train the model on a dataset comprising over 77M text-location pairs from 125K academic document pages, including bounding boxes for words, tables and mathematical symbols. LOCR adeptly handles various formatting elements and generates content in Markdown language. It outperforms all existing methods in our test set constructed from arXiv, as measured by edit distance, BLEU, METEOR and F-measure.LOCR also reduces repetition frequency from 4.4% of pages to 0.5% in the arXiv dataset, from 13.2% to 1.3% in OOD quantum physics documents and from 8.1% to 1.8% in OOD marketing documents. Additionally, LOCR features an interactive OCR mode, facilitating the generation of complex documents through a few location prompts from human.

Gengchen Wei, Xinle Pang, Tianning Zhang et al.

With over 200 million published academic documents and millions of new documents being written each year, academic researchers face the challenge of searching for information within this vast corpus. However, existing retrieval systems struggle to understand the semantics and domain knowledge present in academic papers. In this work, we demonstrate that by utilizing large language models, a document retrieval system can achieve advanced semantic understanding capabilities, significantly outperforming existing systems. Our approach involves training the retriever and reranker using domain-specific data generated by large language models. Additionally, we utilize large language models to identify candidates from the references of retrieved papers to further enhance the performance. We use a test set annotated by academic researchers in the fields of quantum physics and computer vision to evaluate our system's performance. The results show that DocReLM achieves a Top 10 accuracy of 44.12% in computer vision, compared to Google Scholar's 15.69%, and an increase to 36.21% in quantum physics, while that of Google Scholar is 12.96%.

Gengyuan Hu, Gengchen Wei, Zekun Lou et al.

Machine learning has emerged as a significant approach to efficiently tackle electronic structure problems. Despite its potential, there is less guarantee for the model to generalize to unseen data that hinders its application in real-world scenarios. To address this issue, a technique has been proposed to estimate the accuracy of the predictions. This method integrates machine learning with self-consistent field methods to achieve both low validation cost and interpret-ability. This, in turn, enables exploration of the model's ability with active learning and instills confidence in its integration into real-world studies.

Kaipeng Zheng, Weiran Huang, Wanli Ouyang et al.

Atomic structure analysis of crystalline materials is a paramount endeavor in both chemical and material sciences. This sophisticated technique necessitates not only a solid foundation in crystallography but also a profound comprehension of the intricacies of the accompanying software, posing a significant challenge in meeting the rigorous daily demands. For the first time, we confront this challenge head-on by harnessing the power of deep learning for ultra-precise structural analysis at the full-atom level. To validate the performance of the model, named CrystalX, we employed a vast dataset comprising over 50,000 X-ray diffraction measurements derived from authentic experiments, demonstrating performance that is commensurate with human experts and adept at deciphering intricate geometric patterns. Remarkably, CrystalX revealed that even peer-reviewed publications can harbor errors that are stealthy to human scrutiny, yet CrystalX adeptly rectifies them. This deep learning model revolutionizes the time frame for crystal structure analysis, slashing it down to seconds. It has already been successfully applied in the structure analysis of newly discovered compounds in the latest research without human intervention. Overall, CrystalX marks the beginning of a new era in automating routine structural analysis within self-driving laboratories.

Jie Liu, Zhanhui Zhou, Jiaheng Liu et al.

Direct Preference Optimization (DPO), a standard method for aligning language models with human preferences, is traditionally applied to offline preferences. Recent studies show that DPO benefits from iterative training with online preferences labeled by a trained reward model. In this work, we identify a pitfall of vanilla iterative DPO - improved response quality can lead to increased verbosity. To address this, we introduce iterative length-regularized DPO (iLR-DPO) to penalize response length. Our empirical results show that iLR-DPO can enhance a 7B model to perform on par with GPT-4 without increasing verbosity. Specifically, our 7B model achieves a $50.5\%$ length-controlled win rate against $\texttt{GPT-4 Preview}$ on AlpacaEval 2.0, and excels across standard benchmarks including MT-Bench, Arena-Hard and OpenLLM Leaderboard. These results demonstrate the effectiveness of iterative DPO in aligning language models with human feedback.