UAlign: Pushing the Limit of Template-free Retrosynthesis Prediction with Unsupervised SMILES Alignment

Retrosynthesis planning poses a formidable challenge in the organic chemical industry, particularly in pharmaceuticals. Single-step retrosynthesis prediction, a crucial step in the planning process, has witnessed a surge in interest in recent years due to advancements in AI for science. Various deep learning-based methods have been proposed for this task in recent years, incorporating diverse levels of additional chemical knowledge dependency. This paper introduces UAlign, a template-free graph-to-sequence pipeline for retrosynthesis prediction. By combining graph neural networks and Transformers, our method can more effectively leverage the inherent graph structure of molecules. Based on the fact that the majority of molecule structures remain unchanged during a chemical reaction, we propose a simple yet effective SMILES alignment technique to facilitate the reuse of unchanged structures for reactant generation. Extensive experiments show that our method substantially outperforms state-of-the-art template-free and semi-template-based approaches. Importantly, Our template-free method achieves effectiveness comparable to, or even surpasses, established powerful template-based methods. Scientific contribution: We present a novel graph-to-sequence template-free retrosynthesis prediction pipeline that overcomes the limitations of Transformer-based methods in molecular representation learning and insufficient utilization of chemical information. We propose an unsupervised learning mechanism for establishing product-atom correspondence with reactant SMILES tokens, achieving even better results than supervised SMILES alignment methods. Extensive experiments demonstrate that UAlign significantly outperforms state-of-the-art template-free methods and rivals or surpasses template-based approaches, with up to 5\% (top-5) and 5.4\% (top-10) increased accuracy over the strongest baseline.

Look Before You Leap: Problem Elaboration Prompting Improves Mathematical Reasoning in Large Language Models

Large language models~(LLMs) have exhibited impressive performance across NLP tasks. So far they still face challenges in complex reasoning tasks and can be sensitive to input context. Despite significant efforts have been invested in enhancing reasoning process and improving prefix-prompts robustness, the crucial role of problem context has been overlooked. In this study, we propose a new approach to improve the mathematical capacities of LLMs, named Problem Elaboration Prompting~(PEP). Specifically, PEP decomposes and elucidates the problem context before reasoning, thus enhancing the global context modeling and reducing the parsing difficulties. Experiments on datasets demonstrate promising performances on complex reasoning and indicate the beneficial impact for ill-formed problems. For instance, with the GPT-3.5 model~(\texttt{text-davinci-003}), we observed a 9.93\% improvement with greedy decoding and 8.80\% improvement with self-consistency on GSM8k compared to the standard CoT. With ChatGPT~(\texttt{turbo}) and PEP, we achieve SOTA performances on SVAMP with 86.2\% and GSM8k with 90.98\%.

AgentBoard: An Analytical Evaluation Board of Multi-turn LLM Agents

Evaluating large language models (LLMs) as general-purpose agents is essential for understanding their capabilities and facilitating their integration into practical applications. However, the evaluation process presents substantial challenges. A primary obstacle is the benchmarking of agent performance across diverse scenarios within a unified framework, especially in maintaining partially-observable environments and ensuring multi-round interactions. Moreover, current evaluation frameworks mostly focus on the final success rate, revealing few insights during the process and failing to provide a deep understanding of the model abilities. To address these challenges, we introduce AgentBoard, a pioneering comprehensive benchmark and accompanied open-source evaluation framework tailored to analytical evaluation of LLM agents. AgentBoard offers a fine-grained progress rate metric that captures incremental advancements as well as a comprehensive evaluation toolkit that features easy assessment of agents for multi-faceted analysis through interactive visualization. This not only sheds light on the capabilities and limitations of LLM agents but also propels the interpretability of their performance to the forefront. Ultimately, AgentBoard serves as a significant step towards demystifying agent behaviors and accelerating the development of stronger LLM agents.

Swap-based Deep Reinforcement Learning for Facility Location Problems in Networks

Facility location problems on graphs are ubiquitous in real world and hold significant importance, yet their resolution is often impeded by NP-hardness. Recently, machine learning methods have been proposed to tackle such classical problems, but they are limited to the myopic constructive pattern and only consider the problems in Euclidean space. To overcome these limitations, we propose a general swap-based framework that addresses the p-median problem and the facility relocation problem on graphs and a novel reinforcement learning model demonstrating a keen awareness of complex graph structures. Striking a harmonious balance between solution quality and running time, our method surpasses handcrafted heuristics on intricate graph datasets. Additionally, we introduce a graph generation process to simulate real-world urban road networks with demand, facilitating the construction of large datasets for the classic problem. For the initialization of the locations of facilities, we introduce a physics-inspired strategy for the p-median problem, reaching more stable solutions than the random strategy. The proposed pipeline coupling the classic swap-based method with deep reinforcement learning marks a significant step forward in addressing the practical challenges associated with facility location on graphs.

Modeling Complex Mathematical Reasoning via Large Language Model based MathAgent

Large language models (LLMs) face challenges in solving complex mathematical problems that require comprehensive capacities to parse the statements, associate domain knowledge, perform compound logical reasoning, and integrate the intermediate rationales. Tackling all these problems once could be arduous for LLMs, thus leading to confusion in generation. In this work, we explore the potential of enhancing LLMs with agents by meticulous decomposition and modeling of mathematical reasoning process. Specifically, we propose a formal description of the mathematical solving and extend LLMs with an agent-based zero-shot framework named $\bf{P}$lanner-$\bf{R}$easoner-$\bf{E}$xecutor-$\bf{R}$eflector (PRER). We further provide and implement two MathAgents that define the logical forms and inherent relations via a pool of actions in different grains and orientations: MathAgent-M adapts its actions to LLMs, while MathAgent-H aligns with humankind. Experiments on miniF2F and MATH have demonstrated the effectiveness of PRER and proposed MathAgents, achieving an increase of $12.3\%$($53.9\%\xrightarrow{}66.2\%$) on the MiniF2F, $9.2\%$ ($49.8\%\xrightarrow{}59.0\%$) on MATH, and $13.2\%$($23.2\%\xrightarrow{}35.4\%$) for level-5 problems of MATH against GPT-4. Further analytical results provide more insightful perspectives on exploiting the behaviors of LLMs as agents.

Can Large Language Models Serve as Rational Players in Game Theory? A Systematic Analysis

Game theory, as an analytical tool, is frequently utilized to analyze human behavior in social science research. With the high alignment between the behavior of Large Language Models (LLMs) and humans, a promising research direction is to employ LLMs as substitutes for humans in game experiments, enabling social science research. However, despite numerous empirical researches on the combination of LLMs and game theory, the capability boundaries of LLMs in game theory remain unclear. In this research, we endeavor to systematically analyze LLMs in the context of game theory. Specifically, rationality, as the fundamental principle of game theory, serves as the metric for evaluating players' behavior -- building a clear desire, refining belief about uncertainty, and taking optimal actions. Accordingly, we select three classical games (dictator game, Rock-Paper-Scissors, and ring-network game) to analyze to what extent LLMs can achieve rationality in these three aspects. The experimental results indicate that even the current state-of-the-art LLM (GPT-4) exhibits substantial disparities compared to humans in game theory. For instance, LLMs struggle to build desires based on uncommon preferences, fail to refine belief from many simple patterns, and may overlook or modify refined belief when taking actions. Therefore, we consider that introducing LLMs into game experiments in the field of social science should be approached with greater caution.

Comparable Demonstrations are Important in In-Context Learning: A Novel Perspective on Demonstration Selection

In-Context Learning (ICL) is an important paradigm for adapting Large Language Models (LLMs) to downstream tasks through a few demonstrations. Despite the great success of ICL, the limitation of the demonstration number may lead to demonstration bias, i.e. the input-label mapping induced by LLMs misunderstands the task's essence. Inspired by human experience, we attempt to mitigate such bias through the perspective of the inter-demonstration relationship. Specifically, we construct Comparable Demonstrations (CDs) by minimally editing the texts to flip the corresponding labels, in order to highlight the task's essence and eliminate potential spurious correlations through the inter-demonstration comparison. Through a series of experiments on CDs, we find that (1) demonstration bias does exist in LLMs, and CDs can significantly reduce such bias; (2) CDs exhibit good performance in ICL, especially in out-of-distribution scenarios. In summary, this study explores the ICL mechanisms from a novel perspective, providing a deeper insight into the demonstration selection strategy for ICL.

Chain-of-Thought Tuning: Masked Language Models can also Think Step By Step in Natural Language Understanding

Chain-of-Thought (CoT) is a technique that guides Large Language Models (LLMs) to decompose complex tasks into multi-step reasoning through intermediate steps in natural language form. Briefly, CoT enables LLMs to think step by step. However, although many Natural Language Understanding (NLU) tasks also require thinking step by step, LLMs perform less well than small-scale Masked Language Models (MLMs). To migrate CoT from LLMs to MLMs, we propose Chain-of-Thought Tuning (CoTT), a two-step reasoning framework based on prompt tuning, to implement step-by-step thinking for MLMs on NLU tasks. From the perspective of CoT, CoTT's two-step framework enables MLMs to implement task decomposition; CoTT's prompt tuning allows intermediate steps to be used in natural language form. Thereby, the success of CoT can be extended to NLU tasks through MLMs. To verify the effectiveness of CoTT, we conduct experiments on two NLU tasks: hierarchical classification and relation extraction, and the results show that CoTT outperforms baselines and achieves state-of-the-art performance.

Accurate Use of Label Dependency in Multi-Label Text Classification Through the Lens of Causality

Multi-Label Text Classification (MLTC) aims to assign the most relevant labels to each given text. Existing methods demonstrate that label dependency can help to improve the model's performance. However, the introduction of label dependency may cause the model to suffer from unwanted prediction bias. In this study, we attribute the bias to the model's misuse of label dependency, i.e., the model tends to utilize the correlation shortcut in label dependency rather than fusing text information and label dependency for prediction. Motivated by causal inference, we propose a CounterFactual Text Classifier (CFTC) to eliminate the correlation bias, and make causality-based predictions. Specifically, our CFTC first adopts the predict-then-modify backbone to extract precise label information embedded in label dependency, then blocks the correlation shortcut through the counterfactual de-bias technique with the help of the human causal graph. Experimental results on three datasets demonstrate that our CFTC significantly outperforms the baselines and effectively eliminates the correlation bias in datasets.

Unlock the Potential of Counterfactually-Augmented Data in Out-Of-Distribution Generalization

Counterfactually-Augmented Data (CAD) -- minimal editing of sentences to flip the corresponding labels -- has the potential to improve the Out-Of-Distribution (OOD) generalization capability of language models, as CAD induces language models to exploit domain-independent causal features and exclude spurious correlations. However, the empirical results of CAD's OOD generalization are not as efficient as anticipated. In this study, we attribute the inefficiency to the myopia phenomenon caused by CAD: language models only focus on causal features that are edited in the augmentation operation and exclude other non-edited causal features. Therefore, the potential of CAD is not fully exploited. To address this issue, we analyze the myopia phenomenon in feature space from the perspective of Fisher's Linear Discriminant, then we introduce two additional constraints based on CAD's structural properties (dataset-level and sentence-level) to help language models extract more complete causal features in CAD, thereby mitigating the myopia phenomenon and improving OOD generalization capability. We evaluate our method on two tasks: Sentiment Analysis and Natural Language Inference, and the experimental results demonstrate that our method could unlock the potential of CAD and improve the OOD generalization performance of language models by 1.0% to 5.9%.