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Molecule-text modeling, which aims to facilitate molecule-relevant tasks with a textual interface and textual knowledge, is an emerging research direction. Beyond single molecules, studying reaction-text modeling holds promise for helping the synthesis of new materials and drugs. However, previous works mostly neglect reaction-text modeling: they primarily focus on modeling individual molecule-text pairs or learning chemical reactions without texts in context. Additionally, one key task of reaction-text modeling -- experimental procedure prediction -- is less explored due to the absence of an open-source dataset. The task is to predict step-by-step actions of conducting chemical experiments and is crucial to automating chemical synthesis. To resolve the challenges above, we propose a new pretraining method, ReactXT, for reaction-text modeling, and a new dataset, OpenExp, for experimental procedure prediction. Specifically, ReactXT features three types of input contexts to incrementally pretrain LMs. Each of the three input contexts corresponds to a pretraining task to improve the text-based understanding of either reactions or single molecules. ReactXT demonstrates consistent improvements in experimental procedure prediction and molecule captioning and offers competitive results in retrosynthesis. Our code is available at https://github.com/syr-cn/ReactXT.

ACL 2024

ReactXT: Understanding Molecular “Reaction-ship” via Reaction-Contextualized Molecule-Text Pretraining

chemical reactions

ai for science

large language models

poster

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The 62nd Annual Meeting of the Association for Computational Linguistics (ACL 2024) will take place in Bangkok, Thailand from August 11th to 16th, 2024. Our Virtual Poster Sessions will take place online Thursday, August 22, 2024.

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The 62nd Annual Meeting of the Association for Computational Linguistics (ACL 2024) will take place in Bangkok, Thailand from August 11th to 16th, 2024. More information will be announced soon.

Reinforcement learning (RL) has been widely used in training large language models (LLMs) for preventing unexpected outputs, e.g., reducing harmfulness and errors. However, existing RL methods mainly adopt instance-level reward, which cannot provide fine-grained supervision for complex reasoning tasks. As a result, the RL training cannot be fully aware of the specific part or step that actually leads to the incorrectness in model response. To address it, we propose a new RL method named RLMEC that incorporates a generative model as the reward model, which is trained by the erroneous solution rewriting task under the minimum editing constraint, which can produce token-level supervision for RL training. Based 0on the generative reward model, we design the token-level RL objective for training and an imitation-based regularization for stabilizing RL process. And these two objectives focus on the revision of the key tokens for the erroneous solution, reducing the effect of other unimportant tokens. Experiment results on 8 tasks have demonstrated the effectiveness of our approach. Our code and data will be publicly released.

Improving Large Language Models via Fine-grained Reinforcement Learning with Minimum Editing Constraint

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However, it is well known that LLMs can reproduce and reinforce harmful social biases. This raises the question: Do biases affect model outputs in a constrained setting like summarization?

To help answer this question, we first motivate and introduce a number of definitions for biased behaviours in summarization models, along with practical operationalizations. 
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We measure gender bias in English summaries generated by both purpose-built summarization models and general purpose chat models as a case study. We find content selection in single document summarization to be largely unaffected by gender bias, while hallucinations exhibit evidence of bias.

To demonstrate the generality of our approach, we additionally investigate racial bias, including intersectional settings.

Bias in News Summarization: Measures, Pitfalls and Corpora

Large language models (LLMs) have revolutionized zero-shot task performance, mitigating the need for task-specific annotations while enhancing task generalizability. Despite its advancements, current methods using trigger phrases such as "Let's think step by step" remain limited. This study introduces PRomPTed, an approach that optimizes the zero-shot prompts for individual task instances following an innovative manner of "LLMs in the loop".
Our comprehensive evaluation across 13 datasets and 10 task types based on GPT-4 reveals that PRomPTed significantly outperforms both the naive zero-shot approaches and a strong baseline (i.e., "Output Refinement") which refines the task output instead of the input prompt. Our experimental results also confirmed the generalization of this advantage to the relatively weaker GPT-3.5. Even more intriguingly, we found that leveraging GPT-3.5 to rewrite prompts for the stronger GPT-4 not only matches but occasionally exceeds the efficacy of using GPT-4 as the prompt rewriter. Our research thus presents a huge value in not only enhancing zero-shot LLM performance but also potentially enabling supervising LLMs with their weaker counterparts, a capability attracting much interest recently. Finally, our additional experiments confirm the generalization of the advantages to open-source LLMs such as Mistral 7B and Mixtral 8x7B.

Instances Need More Care: Rewriting Prompts for Instances with LLMs in the Loop Yields Better Zero-Shot Performance

In the realm of event prediction, temporal knowledge graph forecasting (TKGF) stands as a pivotal technique. Previous approaches face the challenges of not utilizing experience during testing and relying on a single short-term history, which limits adaptation to evolving data. In this paper, we introduce the Online Neural-Symbolic Event Prediction (ONSEP) framework, which innovates by integrating dynamic causal rule mining (DCRM) and dual history augmented generation (DHAG). DCRM dynamically constructs causal rules from real-time data, allowing for swift adaptation to new causal relationships. In parallel, DHAG merges short-term and long-term historical contexts, leveraging a bi-branch approach to enrich event prediction. Our framework demonstrates notable performance enhancements across diverse datasets, with significant Hit@k (k=1,3,10) improvements, showcasing its ability to augment large language models (LLMs) for event prediction without necessitating extensive retraining. The ONSEP framework not only advances the field of TKGF but also underscores the potential of neural-symbolic approaches in adapting to dynamic data environments.

ONSEP: A Novel Online Neural-Symbolic Framework for Event Prediction Based on Large Language Model

In the realm of Large Language Models (LLMs), users commonly employ diverse decoding strategies and adjust hyperparameters to control the generated text. However, a critical question emerges: Are LLMs conscious of the existence of these decoding strategies and capable of regulating themselves? The current decoding generation process often relies on empirical and heuristic manual adjustments to hyperparameters based on types of tasks and demands. However, this process is typically cumbersome, and the decoding hyperparameters may not always be optimal for each sample. To address the aforementioned challenges, we propose a novel text generation paradigm termed Hyperparameter Aware Generation (HAG). By leveraging hyperparameter-aware instruction tuning, the LLM autonomously determines the optimal decoding strategy and configs based on the input samples, enabling self-regulation. Our approach eliminates the need for extensive manual tuning, offering a more autonomous, self-regulate model behavior. Experimental results spanning six datasets across reasoning, creativity, translation, and mathematics tasks demonstrate that hyperparameter-aware instruction tuning empowers the LLMs to self-regulate the decoding strategy and hyperparameter. HAG extends the current paradigm in the text generation process, highlighting the feasibility of endowing the LLMs with self-regulate decoding strategies.

LLM can Achieve Self-Regulation via Hyperparameter Aware Generation

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PiVe: Prompting with Iterative Verification Improving Graph-based Generative Capability of LLMs

AI-generated text detection has attracted increasing attention as powerful language models approach human-level generation. Limited work is devoted to detecting (partially) AI-paraphrased texts. However, AI paraphrasing is commonly employed in various application scenarios for text refinement and diversity. To this end, we propose a novel detection framework, paraphrased text span detection (PTD), aiming to identify paraphrased text spans within a text. Different from text-level detection, PTD takes in the full text and assigns each of the sentences with a score indicating the paraphrasing degree. We construct a dedicated dataset, PASTED, for paraphrased text span detection. Both in-distribution and out-of-distribution results demonstrate the effectiveness of PTD models in identifying AI-paraphrased text spans. Statistical and model analysis explains the crucial role of the surrounding context of the paraphrased text spans. Extensive experiments show that PTD models can generalize to versatile paraphrasing prompts as well as multiple paraphrased text spans.

Spotting AI’s Touch: Identifying LLM-Paraphrased Spans in Text

Large language models (LLMs) have showcased remarkable potential across various tasks by conditioning on prompts. However, the quality of different human-written prompts leads to substantial discrepancies in LLMs' performance, and improving prompts usually necessitates considerable human effort and expertise. To this end, this paper proposes Prompt with Actor-Critic Editing (PACE) for LLMs to enable automatic prompt editing. Drawing inspiration from the actor-critic algorithm in reinforcement learning, PACE leverages LLMs as the dual roles of actors and critics, conceptualizing prompt as a type of policy. PACE refines prompt, taking into account the feedback from both actors performing prompt and critics criticizing response. This process helps LLMs better align prompt to a specific task, thanks to real responses and thinking from LLMs.We conduct extensive experiments on 24 instruction induction tasks and 21 big-bench tasks. Experimental results indicate that PACE elevates the relative performance of medium/low-quality human-written prompts by up to 98\%, which has comparable performance to high-quality human-written prompts. Moreover, PACE also exhibits notable efficacy for prompt generation.

PACE: Improving Prompt with Actor-Critic Editing for Large Language Model

Recent developments in Large Language Models (LLMs) have demonstrated their remarkable capabilities across a range of tasks. Questions, however, persist about the nature of LLMs and their potential to integrate common-sense human knowledge when performing tasks involving information about the real physical world. This paper delves into these questions by exploring how LLMs can be extended to interact with and reason about the physical world through IoT sensors and actuators, a concept that we term "Penetrative AI". The paper explores such an extension at two levels of LLMs' ability to penetrate into the physical world via the processing of sensory signals. Our preliminary findings indicate that LLMs, with ChatGPT being the representative example in our exploration, have considerable and unique proficiency in employing the embedded world knowledge for interpreting IoT sensor data and reasoning over them about tasks in the physical realm. Not only this opens up new applications for LLMs beyond traditional text-based tasks, but also enables new ways of incorporating human knowledge in cyber-physical systems.

Penetrative AI: Making LLMs Comprehend the Physical World

Chinese Spell Checking (CSC) is a widely used technology, which plays a vital role in speech to text (STT) and optical character recognition (OCR). Most of the existing CSC approaches relying on BERT architecture achieve excellent performance. However, limited by the scale of the foundation model, BERT-based method does not work well in few-shot scenarios, showing certain limitations in practical applications. In this paper, we explore using an in-context learning method named RS-LLM $(\textbf{R}ich\ \textbf{S}emantic\ based\ LLMs\)$ to introduce large language models (LLMs) as the foundation model. Besides, we study the impact of introducing various Chinese rich semantic information in our framework. We found that by introducing a small number of specific Chinese rich semantic structures, LLMs achieve better performance than most of the BERT-based model on few-shot CSC task. Furthermore, we conduct experiments on multiple datasets, and the experimental results verified the superiority of our proposed framework.

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ReactXT: Understanding Molecular “Reaction-ship” via Reaction-Contextualized Molecule-Text Pretraining

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Improving Large Language Models via Fine-grained Reinforcement Learning with Minimum Editing Constraint

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