MOOSE-Chem: Large Language Models for Rediscovering Unseen Chemistry Scientific Hypotheses

Scientific discovery contributes largely to human society's prosperity, and recent progress shows that LLMs could potentially catalyze this process. However, it is still unclear whether LLMs can discover novel and valid hypotheses in chemistry. In this work, we investigate this central research question: Can LLMs automatically discover novel and valid chemistry research hypotheses given only a chemistry research background (consisting of a research question and/or a background survey), without limitation on the domain of the research question? After extensive discussions with chemistry experts, we propose an assumption that a majority of chemistry hypotheses can be resulted from a research background and several inspirations. With this key insight, we break the central question into three smaller fundamental questions. In brief, they are: (1) given a background question, whether LLMs can retrieve good inspirations; (2) with background and inspirations, whether LLMs can lead to hypothesis; and (3) whether LLMs can identify good hypotheses to rank them higher. To investigate these questions, we construct a benchmark consisting of 51 chemistry papers published in Nature, Science, or a similar level in 2024 (all papers are only available online since 2024). Every paper is divided by chemistry PhD students into three components: background, inspirations, and hypothesis. The goal is to rediscover the hypothesis, given only the background and a large randomly selected chemistry literature corpus consisting the ground truth inspiration papers, with LLMs trained with data up to 2023. We also develop an LLM-based multi-agent framework that leverages the assumption, consisting of three stages reflecting the three smaller questions. The proposed method can rediscover many hypotheses with very high similarity with the ground truth ones, covering the main innovations.

ZeroPur: Succinct Training-Free Adversarial Purification

Adversarial purification is a kind of defense technique that can defend various unseen adversarial attacks without modifying the victim classifier. Existing methods often depend on external generative models or cooperation between auxiliary functions and victim classifiers. However, retraining generative models, auxiliary functions, or victim classifiers relies on the domain of the fine-tuned dataset and is computation-consuming. In this work, we suppose that adversarial images are outliers of the natural image manifold and the purification process can be considered as returning them to this manifold. Following this assumption, we present a simple adversarial purification method without further training to purify adversarial images, called ZeroPur. ZeroPur contains two steps: given an adversarial example, Guided Shift obtains the shifted embedding of the adversarial example by the guidance of its blurred counterparts; after that, Adaptive Projection constructs a directional vector by this shifted embedding to provide momentum, projecting adversarial images onto the manifold adaptively. ZeroPur is independent of external models and requires no retraining of victim classifiers or auxiliary functions, relying solely on victim classifiers themselves to achieve purification. Extensive experiments on three datasets (CIFAR-10, CIFAR-100, and ImageNet-1K) using various classifier architectures (ResNet, WideResNet) demonstrate that our method achieves state-of-the-art robust performance. The code will be publicly available.

Adaptive Reconvergence-driven AIG Rewriting via Strategy Learning

Rewriting is a common procedure in logic synthesis aimed at improving the performance, power, and area (PPA) of circuits. The traditional reconvergence-driven And-Inverter Graph (AIG) rewriting method focuses solely on optimizing the reconvergence cone through Boolean algebra minimization. However, there exist opportunities to incorporate other node-rewriting algorithms that are better suited for specific cones. In this paper, we propose an adaptive reconvergence-driven AIG rewriting algorithm that combines two key techniques: multi-strategy-based AIG rewriting and strategy learning-based algorithm selection. The multi-strategy-based rewriting method expands upon the traditional approach by incorporating support for multi-node-rewriting algorithms, thus expanding the optimization space. Additionally, the strategy learning-based algorithm selection method determines the most suitable node-rewriting algorithm for a given cone. Experimental results demonstrate that our proposed method yields a significant average improvement of 5.567\% in size and 5.327\% in depth.

A Survey on Semantic Processing Techniques

Semantic processing is a fundamental research domain in computational linguistics. In the era of powerful pre-trained language models and large language models, the advancement of research in this domain appears to be decelerating. However, the study of semantics is multi-dimensional in linguistics. The research depth and breadth of computational semantic processing can be largely improved with new technologies. In this survey, we analyzed five semantic processing tasks, e.g., word sense disambiguation, anaphora resolution, named entity recognition, concept extraction, and subjectivity detection. We study relevant theoretical research in these fields, advanced methods, and downstream applications. We connect the surveyed tasks with downstream applications because this may inspire future scholars to fuse these low-level semantic processing tasks with high-level natural language processing tasks. The review of theoretical research may also inspire new tasks and technologies in the semantic processing domain. Finally, we compare the different semantic processing techniques and summarize their technical trends, application trends, and future directions.

Large Language Models for Automated Open-domain Scientific Hypotheses Discovery

Hypothetical induction is recognized as the main reasoning type when scientists make observations about the world and try to propose hypotheses to explain those observations. Past research on hypothetical induction has a limited setting that (1) the observation annotations of the dataset are not raw web corpus but are manually selected sentences (resulting in a close-domain setting); and (2) the ground truth hypotheses annotations are mostly commonsense knowledge, making the task less challenging. In this work, we propose the first NLP dataset for social science academic hypotheses discovery, consisting of 50 recent papers published in top social science journals. Raw web corpora that are necessary for developing hypotheses in the published papers are also collected in the dataset, with the final goal of creating a system that automatically generates valid, novel, and helpful (to human researchers) hypotheses, given only a pile of raw web corpora. The new dataset can tackle the previous problems because it requires to (1) use raw web corpora as observations; and (2) propose hypotheses even new to humanity. A multi-module framework is developed for the task, as well as three different feedback mechanisms that empirically show performance gain over the base framework. Finally, our framework exhibits high performance in terms of both GPT-4 based evaluation and social science expert evaluation.

Finding the Pillars of Strength for Multi-Head Attention

Recent studies have revealed some issues of Multi-Head Attention (MHA), e.g., redundancy and over-parameterization. Specifically, the heads of MHA were originally designed to attend to information from different representation subspaces, whereas prior studies found that some attention heads likely learn similar features and can be pruned without harming performance. Inspired by the minimum-redundancy feature selection, we assume that focusing on the most representative and distinctive features with minimum resources can mitigate the above issues and lead to more effective and efficient MHAs. In particular, we propose Grouped Head Attention, trained with a self-supervised group constraint that group attention heads, where each group focuses on an essential but distinctive feature subset. We additionally propose a Voting-to-Stay procedure to remove redundant heads, thus achieving a transformer with lighter weights. Moreover, our method achieves significant performance gains on three well-established tasks while considerably compressing parameters.

Logical Reasoning over Natural Language as Knowledge Representation: A Survey

Logical reasoning is central to human cognition and intelligence. Past research of logical reasoning within AI uses formal language as knowledge representation~(and symbolic reasoners). However, reasoning with formal language has proved challenging~(e.g., brittleness and knowledge-acquisition bottleneck). This paper provides a comprehensive overview on a new paradigm of logical reasoning, which uses natural language as knowledge representation~(and pretrained language models as reasoners), including philosophical definition and categorization of logical reasoning, advantages of the new paradigm, benchmarks and methods, challenges of the new paradigm, desirable tasks & methods in the future, and relation to related NLP fields. This new paradigm is promising since it not only alleviates many challenges of formal representation but also has advantages over end-to-end neural methods.

Language Models as Inductive Reasoners

Inductive reasoning is a core component of human intelligence. In the past research of inductive reasoning within computer science, logic language is used as representations of knowledge (facts and rules, more specifically). However, logic language can cause systematic problems for inductive reasoning such as disability of handling raw input such as natural language, sensitiveness to mislabeled data, and incapacity to handle ambiguous input. To this end, we propose a new task, which is to induce natural language rules from natural language facts, and create a dataset termed DEER containing 1.2k rule-fact pairs for the task, where rules and facts are written in natural language. New automatic metrics are also proposed and analysed for the evaluation of this task. With DEER, we investigate a modern approach for inductive reasoning where we use natural language as representation for knowledge instead of logic language and use pretrained language models as ''reasoners''. Moreover, we provide the first and comprehensive analysis of how well pretrained language models can induce natural language rules from natural language facts. We also propose a new framework drawing insights from philosophy literature for this task, which we show in the experiment section that surpasses baselines in both automatic and human evaluations.

Improving Event Duration Prediction via Time-aware Pre-training

End-to-end models in NLP rarely encode external world knowledge about length of time. We introduce two effective models for duration prediction, which incorporate external knowledge by reading temporal-related news sentences (time-aware pre-training). Specifically, one model predicts the range/unit where the duration value falls in (R-pred); and the other predicts the exact duration value E-pred. Our best model -- E-pred, substantially outperforms previous work, and captures duration information more accurately than R-pred. We also demonstrate our models are capable of duration prediction in the unsupervised setting, outperforming the baselines.

Reducing the dilution: An analysis of the information sensitiveness of capsule network with a practical solution

Capsule network has shown various advantages over convolutional neural network (CNN). It keeps more precise spatial information than CNN and uses equivariance instead of invariance during inference and highly potential to be a new effective tool for visual tasks. However, the current capsule networks have incompatible performance with CNN when facing datasets with background and complex target objects and are lacking in universal and efficient regularization method. We analyze the main reason of the incompatible performance as the conflict between information sensitiveness of capsule network and unreasonably higher activation value distribution of capsules in primary capsule layer. Correspondingly, we propose sparsified capsule network by sparsifying and restraining the activation value of capsules in primary capsule layer to suppress non-informative capsules and highlight discriminative capsules. In the experiments, the sparsified capsule network has achieved better performances on various mainstream datasets. In addition, the proposed sparsifying methods can be seen as a suitable, simple and efficient regularization method that can be generally used in capsule network.