The emergence of specialized large language models (LLMs) has shown promise in addressing complex tasks in materials science. Many LLMs, however, often struggle with the distinct complexities of materials science tasks, such as computational challenges, and rely heavily on outdated implicit knowledge, leading to inaccuracies and hallucinations. To address these challenges, we introduce HoneyComb, the first LLM-based agent system specifically designed for materials science. HoneyComb leverages a reliable, high-quality materials science knowledge base (MatSciKB) and a sophisticated tool hub (ToolHub) tailored specifically for materials science to enhance its reasoning and computational capabilities. MatSciKB is a curated, structured knowledge collection based on reliable literature, while ToolHub employs an Inductive Tool Construction method to generate, decompose, and refine API tools for materials science. Additionally, HoneyComb leverages a retriever module that adaptively selects the appropriate knowledge source or tools for specific tasks, thereby ensuring accuracy and relevance. Our results demonstrate that HoneyComb significantly outperforms baseline models across various tasks in materials science, effectively bridging the gap between current LLM capabilities and the specialized needs of this domain. Furthermore, our adaptable framework can be easily extended to other scientific domains, highlighting its potential for broad applicability in advancing scientific research and applications.

We propose an instruction-based process for trustworthy data curation in materials science (MatSci-Instruct), which we then apply to finetune a LLaMa-based language model targeted for materials science (HoneyBee). MatSci-Instruct helps alleviate the scarcity of relevant, high-quality materials science textual data available in the open literature, and HoneyBee is the first billion-parameter language model specialized to materials science. In MatSci-Instruct we improve the trustworthiness of generated data by prompting multiple commercially available large language models for generation with an Instructor module (e.g. Chat-GPT) and verification from an independent Verifier module (e.g. Claude). Using MatSci-Instruct, we construct a dataset of multiple tasks and measure the quality of our dataset along multiple dimensions, including accuracy against known facts, relevance to materials science, as well as completeness and reasonableness of the data. Moreover, we iteratively generate more targeted instructions and instruction-data in a finetuning-evaluation-feedback loop leading to progressively better performance for our finetuned HoneyBee models. Our evaluation on the MatSci-NLP benchmark shows HoneyBee’s outperformance of existing language models on materials science tasks and iterative improvement in successive stages of instruction-data refinement. We study the quality of HoneyBee’s language modeling through automatic evaluation and analyze case studies to further understand the model’s capabilities and limitations. Our code and relevant datasets are publicly available at https://github.com/BangLab-UdeM-Mila/NLP4MatSci-HoneyBee.

Deep neural networks are often overparameterized and may not easily achieve model generalization. Adversarial training has shown effectiveness in improving generalization by regularizing the change of loss on top of adversarially chosen perturbations. The recently proposed sharpness-aware minimization (SAM) algorithm conducts adversarial weight perturbation, encouraging the model to converge to a flat minima. SAM finds a common adversarial weight perturbation per-batch. Although per-instance adversarial weight perturbations are stronger adversaries and can potentially lead to better generalization performance, their computational cost is very high and thus it is impossible to use per-instance perturbations efficiently in SAM. In this paper, we tackle this efficiency bottleneck and propose sharpness-aware minimization with dynamic reweighting (delta-SAM). Our theoretical analysis motivates that it is possible to approach the stronger, per-instance adversarial weight perturbations using reweighted per-batch weight perturbations. delta-SAM dynamically reweights perturbation within each batch according to the theoretically principled weighting factors, serving as a good approximation to per-instance perturbation. Experiments on various natural language understanding tasks demonstrate the effectiveness of delta-SAM.

Robustness and counterfactual bias are usually evaluated on a test dataset. However, are these evaluations robust? If the test dataset is perturbed slightly, will the evaluation results keep the same? In this paper, we propose a “double perturbation” framework to uncover model weaknesses beyond the test dataset. The framework first perturbs the test dataset to construct abundant natural sentences similar to the test data, and then diagnoses the prediction change regarding a single-word substitution. We apply this framework to study two perturbation-based approaches that are used to analyze models’ robustness and counterfactual bias in English. (1) For robustness, we focus on synonym substitutions and identify vulnerable examples where prediction can be altered. Our proposed attack attains high success rates (96.0%-99.8%) in finding vulnerable examples on both original and robustly trained CNNs and Transformers. (2) For counterfactual bias, we focus on substituting demographic tokens (e.g., gender, race) and measure the shift of the expected prediction among constructed sentences. Our method is able to reveal the hidden model biases not directly shown in the test dataset. Our code is available at https://github.com/chong-z/nlp-second-order-attack.

Recently, BERT has become an essential ingredient of various NLP deep models due to its effectiveness and universal-usability. However, the online deployment of BERT is often blocked by its large-scale parameters and high computational cost. There are plenty of studies showing that the knowledge distillation is efficient in transferring the knowledge from BERT into the model with a smaller size of parameters. Nevertheless, current BERT distillation approaches mainly focus on task-specified distillation, such methodologies lead to the loss of the general semantic knowledge of BERT for universal-usability. In this paper, we propose a sentence representation approximating oriented distillation framework that can distill the pre-trained BERT into a simple LSTM based model without specifying tasks. Consistent with BERT, our distilled model is able to perform transfer learning via fine-tuning to adapt to any sentence-level downstream task. Besides, our model can further cooperate with task-specific distillation procedures. The experimental results on multiple NLP tasks from the GLUE benchmark show that our approach outperforms other task-specific distillation methods or even much larger models, i.e., ELMO, with efficiency well-improved.

Advances in language modeling architectures and the availability of large text corpora have driven progress in automatic text generation. While this results in models capable of generating coherent texts, it also prompts models to internalize social biases present in the training corpus. This paper aims to quantify and reduce a particular type of bias exhibited by language models: bias in the sentiment of generated text. Given a conditioning context (e.g., a writing prompt) and a language model, we analyze if (and how) the sentiment of the generated text is affected by changes in values of sensitive attributes (e.g., country names, occupations, genders) in the conditioning context using a form of counterfactual evaluation. We quantify sentiment bias by adopting individual and group fairness metrics from the fair machine learning literature, and demonstrate that large-scale models trained on two different corpora (news articles, and Wikipedia) exhibit considerable levels of bias. We then propose embedding and sentiment prediction-derived regularization on the language model’s latent representations. The regularizations improve fairness metrics while retaining comparable levels of perplexity and semantic similarity.

随着智慧医疗的普及,利用自然语言处理技术识别医学信息的需求日益增长。目前,针对医学实体而言,医学共享语料库仍处于空白状态,这对医学文本信息处理各项任务的进展造成了巨大阻力。如何判断不同的医学实体类别?如何界定不同实体间的涵盖范围?这些问题导致缺乏类似通用场景的大规模规范标注的医学文本数据。针对上述问题,该文参考了UMLS中定义的语义类型,提出面向医学文本信息处理的医学实体标注规范,涵盖了疾病、临床表现、医疗程序、医疗设备等9种医学实体,以及基于规范构建医学实体标注语料库。该文综述了标注规范的描述体系、分类原则、混淆处理、语料标注过程以及医学实体自动标注基线实验等相关问题,希望能为医学实体语料库的构建提供可参考的标注规范,以及为医学实体识别提供语料支持。

Visual language grounding is widely studied in modern neural image captioning systems, which typically adopts an encoder-decoder framework consisting of two principal components: a convolutional neural network (CNN) for image feature extraction and a recurrent neural network (RNN) for language caption generation. To study the robustness of language grounding to adversarial perturbations in machine vision and perception, we propose Show-and-Fool, a novel algorithm for crafting adversarial examples in neural image captioning. The proposed algorithm provides two evaluation approaches, which check if we can mislead neural image captioning systems to output some randomly chosen captions or keywords. Our extensive experiments show that our algorithm can successfully craft visually-similar adversarial examples with randomly targeted captions or keywords, and the adversarial examples can be made highly transferable to other image captioning systems. Consequently, our approach leads to new robustness implications of neural image captioning and novel insights in visual language grounding.