Can Large Language Models Help Experimental Design for Causal Discovery?

Designing proper experiments and selecting optimal intervention targets is a longstanding problem in scientific or causal discovery. Identifying the underlying causal structure from observational data alone is inherently difficult. Obtaining interventional data, on the other hand, is crucial to causal discovery, yet it is usually expensive and time-consuming to gather sufficient interventional data to facilitate causal discovery. Previous approaches commonly utilize uncertainty or gradient signals to determine the intervention targets. However, numerical-based approaches may yield suboptimal results due to the inaccurate estimation of the guiding signals at the beginning when with limited interventional data. In this work, we investigate a different approach, whether we can leverage Large Language Models (LLMs) to assist with the intervention targeting in causal discovery by making use of the rich world knowledge about the experimental design in LLMs. Specifically, we present Large Language Model Guided Intervention Targeting (LeGIT) -- a robust framework that effectively incorporates LLMs to augment existing numerical approaches for the intervention targeting in causal discovery. Across 4 realistic benchmark scales, LeGIT demonstrates significant improvements and robustness over existing methods and even surpasses humans, which demonstrates the usefulness of LLMs in assisting with experimental design for scientific discovery.

DivIL: Unveiling and Addressing Over-Invariance for Out-of- Distribution Generalization

Out-of-distribution generalization is a common problem that expects the model to perform well in the different distributions even far from the train data. A popular approach to addressing this issue is invariant learning (IL), in which the model is compiled to focus on invariant features instead of spurious features by adding strong constraints during training. However, there are some potential pitfalls of strong invariant constraints. Due to the limited number of diverse environments and over-regularization in the feature space, it may lead to a loss of important details in the invariant features while alleviating the spurious correlations, namely the over-invariance, which can also degrade the generalization performance. We theoretically define the over-invariance and observe that this issue occurs in various classic IL methods. To alleviate this issue, we propose a simple approach Diverse Invariant Learning (DivIL) by adding the unsupervised contrastive learning and the random masking mechanism compensatory for the invariant constraints, which can be applied to various IL methods. Furthermore, we conduct experiments across multiple modalities across 12 datasets and 6 classic models, verifying our over-invariance insight and the effectiveness of our DivIL framework. Our code is available at https://github.com/kokolerk/DivIL.

BrainOOD: Out-of-distribution Generalizable Brain Network Analysis

In neuroscience, identifying distinct patterns linked to neurological disorders, such as Alzheimer's and Autism, is critical for early diagnosis and effective intervention. Graph Neural Networks (GNNs) have shown promising in analyzing brain networks, but there are two major challenges in using GNNs: (1) distribution shifts in multi-site brain network data, leading to poor Out-of-Distribution (OOD) generalization, and (2) limited interpretability in identifying key brain regions critical to neurological disorders. Existing graph OOD methods, while effective in other domains, struggle with the unique characteristics of brain networks. To bridge these gaps, we introduce BrainOOD, a novel framework tailored for brain networks that enhances GNNs' OOD generalization and interpretability. BrainOOD framework consists of a feature selector and a structure extractor, which incorporates various auxiliary losses including an improved Graph Information Bottleneck (GIB) objective to recover causal subgraphs. By aligning structure selection across brain networks and filtering noisy features, BrainOOD offers reliable interpretations of critical brain regions. Our approach outperforms 16 existing methods and improves generalization to OOD subjects by up to 8.5%. Case studies highlight the scientific validity of the patterns extracted, which aligns with the findings in known neuroscience literature. We also propose the first OOD brain network benchmark, which provides a foundation for future research in this field. Our code is available at https://github.com/AngusMonroe/BrainOOD.

Eliciting Causal Abilities in Large Language Models for Reasoning Tasks

Prompt optimization automatically refines prompting expressions, unlocking the full potential of LLMs in downstream tasks. However, current prompt optimization methods are costly to train and lack sufficient interpretability. This paper proposes enhancing LLMs' reasoning performance by eliciting their causal inference ability from prompting instructions to correct answers. Specifically, we introduce the Self-Causal Instruction Enhancement (SCIE) method, which enables LLMs to generate high-quality, low-quantity observational data, then estimates the causal effect based on these data, and ultimately generates instructions with the optimized causal effect. In SCIE, the instructions are treated as the treatment, and textual features are used to process natural language, establishing causal relationships through treatments between instructions and downstream tasks. Additionally, we propose applying Object-Relational (OR) principles, where the uncovered causal relationships are treated as the inheritable class across task objects, ensuring low-cost reusability. Extensive experiments demonstrate that our method effectively generates instructions that enhance reasoning performance with reduced training cost of prompts, leveraging interpretable textual features to provide actionable insights.

Beyond Pixels: Text Enhances Generalization in Real-World Image Restoration

Generalization has long been a central challenge in real-world image restoration. While recent diffusion-based restoration methods, which leverage generative priors from text-to-image models, have made progress in recovering more realistic details, they still encounter "generative capability deactivation" when applied to out-of-distribution real-world data. To address this, we propose using text as an auxiliary invariant representation to reactivate the generative capabilities of these models. We begin by identifying two key properties of text input: richness and relevance, and examine their respective influence on model performance. Building on these insights, we introduce Res-Captioner, a module that generates enhanced textual descriptions tailored to image content and degradation levels, effectively mitigating response failures. Additionally, we present RealIR, a new benchmark designed to capture diverse real-world scenarios. Extensive experiments demonstrate that Res-Captioner significantly enhances the generalization abilities of diffusion-based restoration models, while remaining fully plug-and-play.

On the Comparison between Multi-modal and Single-modal Contrastive Learning

Multi-modal contrastive learning with language supervision has presented a paradigm shift in modern machine learning. By pre-training on a web-scale dataset, multi-modal contrastive learning can learn high-quality representations that exhibit impressive robustness and transferability. Despite its empirical success, the theoretical understanding is still in its infancy, especially regarding its comparison with single-modal contrastive learning. In this work, we introduce a feature learning theory framework that provides a theoretical foundation for understanding the differences between multi-modal and single-modal contrastive learning. Based on a data generation model consisting of signal and noise, our analysis is performed on a ReLU network trained with the InfoMax objective function. Through a trajectory-based optimization analysis and generalization characterization on downstream tasks, we identify the critical factor, which is the signal-to-noise ratio (SNR), that impacts the generalizability in downstream tasks of both multi-modal and single-modal contrastive learning. Through the cooperation between the two modalities, multi-modal learning can achieve better feature learning, leading to improvements in performance in downstream tasks compared to single-modal learning. Our analysis provides a unified framework that can characterize the optimization and generalization of both single-modal and multi-modal contrastive learning. Empirical experiments on both synthetic and real-world datasets further consolidate our theoretical findings.

UniMoT: Unified Molecule-Text Language Model with Discrete Token Representation

The remarkable success of Large Language Models (LLMs) across diverse tasks has driven the research community to extend their capabilities to molecular applications. However, most molecular LLMs employ adapter-based architectures that do not treat molecule and text modalities equally and lack a supervision signal for the molecule modality. To address these issues, we introduce UniMoT, a Unified Molecule-Text LLM adopting a tokenizer-based architecture that expands the vocabulary of LLM with molecule tokens. Specifically, we introduce a Vector Quantization-driven tokenizer that incorporates a Q-Former to bridge the modality gap between molecule and text. This tokenizer transforms molecules into sequences of molecule tokens with causal dependency, encapsulating high-level molecular and textual information. Equipped with this tokenizer, UniMoT can unify molecule and text modalities under a shared token representation and an autoregressive training paradigm, enabling it to interpret molecules as a foreign language and generate them as text. Following a four-stage training scheme, UniMoT emerges as a multi-modal generalist capable of performing both molecule-to-text and text-to-molecule tasks. Extensive experiments demonstrate that UniMoT achieves state-of-the-art performance across a wide range of molecule comprehension and generation tasks.

Empowering Graph Invariance Learning with Deep Spurious Infomax

Recently, there has been a surge of interest in developing graph neural networks that utilize the invariance principle on graphs to generalize the out-of-distribution (OOD) data. Due to the limited knowledge about OOD data, existing approaches often pose assumptions about the correlation strengths of the underlying spurious features and the target labels. However, this prior is often unavailable and will change arbitrarily in the real-world scenarios, which may lead to severe failures of the existing graph invariance learning methods. To bridge this gap, we introduce a novel graph invariance learning paradigm, which induces a robust and general inductive bias. The paradigm is built upon the observation that the infomax principle encourages learning spurious features regardless of spurious correlation strengths. We further propose the EQuAD framework that realizes this learning paradigm and employs tailored learning objectives that provably elicit invariant features by disentangling them from the spurious features learned through infomax. Notably, EQuAD shows stable and enhanced performance across different degrees of bias in synthetic datasets and challenging real-world datasets up to $31.76\%$. Our code is available at \url{https://github.com/tianyao-aka/EQuAD}.

HIGHT: Hierarchical Graph Tokenization for Graph-Language Alignment

Recently there has been a surge of interest in extending the success of large language models (LLMs) to graph modality, such as social networks and molecules. As LLMs are predominantly trained with 1D text data, most existing approaches adopt a graph neural network to represent a graph as a series of node tokens and feed these tokens to LLMs for graph-language alignment. Despite achieving some successes, existing approaches have overlooked the hierarchical structures that are inherent in graph data. Especially, in molecular graphs, the high-order structural information contains rich semantics of molecular functional groups, which encode crucial biochemical functionalities of the molecules. We establish a simple benchmark showing that neglecting the hierarchical information in graph tokenization will lead to subpar graph-language alignment and severe hallucination in generated outputs. To address this problem, we propose a novel strategy called HIerarchical GrapH Tokenization (HIGHT). HIGHT employs a hierarchical graph tokenizer that extracts and encodes the hierarchy of node, motif, and graph levels of informative tokens to improve the graph perception of LLMs. HIGHT also adopts an augmented graph-language supervised fine-tuning dataset, enriched with the hierarchical graph information, to further enhance the graph-language alignment. Extensive experiments on 7 molecule-centric benchmarks confirm the effectiveness of HIGHT in reducing hallucination by 40%, as well as significant improvements in various molecule-language downstream tasks.

How Interpretable Are Interpretable Graph Neural Networks?

Interpretable graph neural networks (XGNNs ) are widely adopted in various scientific applications involving graph-structured data. Existing XGNNs predominantly adopt the attention-based mechanism to learn edge or node importance for extracting and making predictions with the interpretable subgraph. However, the representational properties and limitations of these methods remain inadequately explored. In this work, we present a theoretical framework that formulates interpretable subgraph learning with the multilinear extension of the subgraph distribution, coined as subgraph multilinear extension (SubMT). Extracting the desired interpretable subgraph requires an accurate approximation of SubMT, yet we find that the existing XGNNs can have a huge gap in fitting SubMT. Consequently, the SubMT approximation failure will lead to the degenerated interpretability of the extracted subgraphs. To mitigate the issue, we design a new XGNN architecture called Graph Multilinear neT (GMT), which is provably more powerful in approximating SubMT. We empirically validate our theoretical findings on a number of graph classification benchmarks. The results demonstrate that GMT outperforms the state-of-the-art up to 10% in terms of both interpretability and generalizability across 12 regular and geometric graph benchmarks.