Soft causal learning for generalized molecule property prediction: An environment perspective

Learning on molecule graphs has become an increasingly important topic in AI for science, which takes full advantage of AI to facilitate scientific discovery. Existing solutions on modeling molecules utilize Graph Neural Networks (GNNs) to achieve representations but they mostly fail to adapt models to out-of-distribution (OOD) samples. Although recent advances on OOD-oriented graph learning have discovered the invariant rationale on graphs, they still ignore three important issues, i.e., 1) the expanding atom patterns regarding environments on graphs lead to failures of invariant rationale based models, 2) the associations between discovered molecular subgraphs and corresponding properties are complex where causal substructures cannot fully interpret the labels. 3) the interactions between environments and invariances can influence with each other thus are challenging to be modeled. To this end, we propose a soft causal learning framework, to tackle the unresolved OOD challenge in molecular science, from the perspective of fully modeling the molecule environments and bypassing the invariant subgraphs. Specifically, we first incorporate chemistry theories into our graph growth generator to imitate expaned environments, and then devise an GIB-based objective to disentangle environment from whole graphs and finally introduce a cross-attention based soft causal interaction, which allows dynamic interactions between environments and invariances. We perform experiments on seven datasets by imitating different kinds of OOD generalization scenarios. Extensive comparison, ablation experiments as well as visualized case studies demonstrate well generalization ability of our proposal.

Healthy LLMs? Benchmarking LLM Knowledge of UK Government Public Health Information

As Large Language Models (LLMs) become widely accessible, a detailed understanding of their knowledge within specific domains becomes necessary for successful real world use. This is particularly critical in public health, where failure to retrieve relevant, accurate, and current information could significantly impact UK residents. However, currently little is known about LLM knowledge of UK Government public health information. To address this issue, this paper introduces a new benchmark, PubHealthBench, with over 8000 questions for evaluating LLMs' Multiple Choice Question Answering (MCQA) and free form responses to public health queries, created via an automated pipeline. We also release a new dataset of the extracted UK Government public health guidance documents used as source text for PubHealthBench. Assessing 24 LLMs on PubHealthBench we find the latest private LLMs (GPT-4.5, GPT-4.1 and o1) have a high degree of knowledge, achieving >90% in the MCQA setup, and outperform humans with cursory search engine use. However, in the free form setup we see lower performance with no model scoring >75%. Therefore, whilst there are promising signs that state of the art (SOTA) LLMs are an increasingly accurate source of public health information, additional safeguards or tools may still be needed when providing free form responses on public health topics.

The Moon's Many Faces: A Single Unified Transformer for Multimodal Lunar Reconstruction

Multimodal learning is an emerging research topic across multiple disciplines but has rarely been applied to planetary science. In this contribution, we identify that reflectance parameter estimation and image-based 3D reconstruction of lunar images can be formulated as a multimodal learning problem. We propose a single, unified transformer architecture trained to learn shared representations between multiple sources like grayscale images, digital elevation models, surface normals, and albedo maps. The architecture supports flexible translation from any input modality to any target modality. Predicting DEMs and albedo maps from grayscale images simultaneously solves the task of 3D reconstruction of planetary surfaces and disentangles photometric parameters and height information. Our results demonstrate that our foundation model learns physically plausible relations across these four modalities. Adding more input modalities in the future will enable tasks such as photometric normalization and co-registration.

TopicVD: A Topic-Based Dataset of Video-Guided Multimodal Machine Translation for Documentaries

Most existing multimodal machine translation (MMT) datasets are predominantly composed of static images or short video clips, lacking extensive video data across diverse domains and topics. As a result, they fail to meet the demands of real-world MMT tasks, such as documentary translation. In this study, we developed TopicVD, a topic-based dataset for video-supported multimodal machine translation of documentaries, aiming to advance research in this field. We collected video-subtitle pairs from documentaries and categorized them into eight topics, such as economy and nature, to facilitate research on domain adaptation in video-guided MMT. Additionally, we preserved their contextual information to support research on leveraging the global context of documentaries in video-guided MMT. To better capture the shared semantics between text and video, we propose an MMT model based on a cross-modal bidirectional attention module. Extensive experiments on the TopicVD dataset demonstrate that visual information consistently improves the performance of the NMT model in documentary translation. However, the MMT model's performance significantly declines in out-of-domain scenarios, highlighting the need for effective domain adaptation methods. Additionally, experiments demonstrate that global context can effectively improve translation performance. % Dataset and our implementations are available at https://github.com/JinzeLv/TopicVD

Mallows-type model averaging: Non-asymptotic analysis and all-subset combination

Model averaging (MA) and ensembling play a crucial role in statistical and machine learning practice. When multiple candidate models are considered, MA techniques can be used to weight and combine them, often resulting in improved predictive accuracy and better estimation stability compared to model selection (MS) methods. In this paper, we address two challenges in combining least squares estimators from both theoretical and practical perspectives. We first establish several oracle inequalities for least squares MA via minimizing a Mallows' $C_p$ criterion under an arbitrary candidate model set. Compared to existing studies, these oracle inequalities yield faster excess risk and directly imply the asymptotic optimality of the resulting MA estimators under milder conditions. Moreover, we consider candidate model construction and investigate the problem of optimal all-subset combination for least squares estimators, which is an important yet rarely discussed topic in the existing literature. We show that there exists a fundamental limit to achieving the optimal all-subset MA risk. To attain this limit, we propose a novel Mallows-type MA procedure based on a dimension-adaptive $C_p$ criterion. The implicit ensembling effects of several MS procedures are also revealed and discussed. We conduct several numerical experiments to support our theoretical findings and demonstrate the effectiveness of the proposed Mallows-type MA estimator.

Large Language Models are often politically extreme, usually ideologically inconsistent, and persuasive even in informational contexts

Large Language Models (LLMs) are a transformational technology, fundamentally changing how people obtain information and interact with the world. As people become increasingly reliant on them for an enormous variety of tasks, a body of academic research has developed to examine these models for inherent biases, especially political biases, often finding them small. We challenge this prevailing wisdom. First, by comparing 31 LLMs to legislators, judges, and a nationally representative sample of U.S. voters, we show that LLMs' apparently small overall partisan preference is the net result of offsetting extreme views on specific topics, much like moderate voters. Second, in a randomized experiment, we show that LLMs can promulgate their preferences into political persuasiveness even in information-seeking contexts: voters randomized to discuss political issues with an LLM chatbot are as much as 5 percentage points more likely to express the same preferences as that chatbot. Contrary to expectations, these persuasive effects are not moderated by familiarity with LLMs, news consumption, or interest in politics. LLMs, especially those controlled by private companies or governments, may become a powerful and targeted vector for political influence.

YuLan-OneSim: Towards the Next Generation of Social Simulator with Large Language Models

Leveraging large language model (LLM) based agents to simulate human social behaviors has recently gained significant attention. In this paper, we introduce a novel social simulator called YuLan-OneSim. Compared to previous works, YuLan-OneSim distinguishes itself in five key aspects: (1) Code-free scenario construction: Users can simply describe and refine their simulation scenarios through natural language interactions with our simulator. All simulation code is automatically generated, significantly reducing the need for programming expertise. (2) Comprehensive default scenarios: We implement 50 default simulation scenarios spanning 8 domains, including economics, sociology, politics, psychology, organization, demographics, law, and communication, broadening access for a diverse range of social researchers. (3) Evolvable simulation: Our simulator is capable of receiving external feedback and automatically fine-tuning the backbone LLMs, significantly enhancing the simulation quality. (4) Large-scale simulation: By developing a fully responsive agent framework and a distributed simulation architecture, our simulator can handle up to 100,000 agents, ensuring more stable and reliable simulation results. (5) AI social researcher: Leveraging the above features, we develop an AI social researcher. Users only need to propose a research topic, and the AI researcher will automatically analyze the input, construct simulation environments, summarize results, generate technical reports, review and refine the reports--completing the social science research loop. To demonstrate the advantages of YuLan-OneSim, we conduct experiments to evaluate the quality of the automatically generated scenarios, the reliability, efficiency, and scalability of the simulation process, as well as the performance of the AI social researcher.

CombiBench: Benchmarking LLM Capability for Combinatorial Mathematics

Neurosymbolic approaches integrating large language models with formal reasoning have recently achieved human-level performance on mathematics competition problems in algebra, geometry and number theory. In comparison, combinatorics remains a challenging domain, characterized by a lack of appropriate benchmarks and theorem libraries. To address this gap, we introduce CombiBench, a comprehensive benchmark comprising 100 combinatorial problems, each formalized in Lean~4 and paired with its corresponding informal statement. The problem set covers a wide spectrum of difficulty levels, ranging from middle school to IMO and university level, and span over ten combinatorial topics. CombiBench is suitable for testing IMO solving capabilities since it includes all IMO combinatorial problems since 2000 (except IMO 2004 P3 as its statement contain an images). Furthermore, we provide a comprehensive and standardized evaluation framework, dubbed Fine-Eval (for $\textbf{F}$ill-in-the-blank $\textbf{in}$ L$\textbf{e}$an Evaluation), for formal mathematics. It accommodates not only proof-based problems but also, for the first time, the evaluation of fill-in-the-blank questions. Using Fine-Eval as the evaluation method and Kimina Lean Server as the backend, we benchmark several LLMs on CombiBench and observe that their capabilities for formally solving combinatorial problems remain limited. Among all models tested (none of which has been trained for this particular task), Kimina-Prover attains the best results, solving 7 problems (out of 100) under both ``with solution'' and ``without solution'' scenarios. We open source the benchmark dataset alongside with the code of the proposed evaluation method at https://github.com/MoonshotAI/CombiBench/.

Privacy Risks and Preservation Methods in Explainable Artificial Intelligence: A Scoping Review

Explainable Artificial Intelligence (XAI) has emerged as a pillar of Trustworthy AI and aims to bring transparency in complex models that are opaque by nature. Despite the benefits of incorporating explanations in models, an urgent need is found in addressing the privacy concerns of providing this additional information to end users. In this article, we conduct a scoping review of existing literature to elicit details on the conflict between privacy and explainability. Using the standard methodology for scoping review, we extracted 57 articles from 1,943 studies published from January 2019 to December 2024. The review addresses 3 research questions to present readers with more understanding of the topic: (1) what are the privacy risks of releasing explanations in AI systems? (2) what current methods have researchers employed to achieve privacy preservation in XAI systems? (3) what constitutes a privacy preserving explanation? Based on the knowledge synthesized from the selected studies, we categorize the privacy risks and preservation methods in XAI and propose the characteristics of privacy preserving explanations to aid researchers and practitioners in understanding the requirements of XAI that is privacy compliant. Lastly, we identify the challenges in balancing privacy with other system desiderata and provide recommendations for achieving privacy preserving XAI. We expect that this review will shed light on the complex relationship of privacy and explainability, both being the fundamental principles of Trustworthy AI.

JTCSE: Joint Tensor-Modulus Constraints and Cross-Attention for Unsupervised Contrastive Learning of Sentence Embeddings

Unsupervised contrastive learning has become a hot research topic in natural language processing. Existing works usually aim at constraining the orientation distribution of the representations of positive and negative samples in the high-dimensional semantic space in contrastive learning, but the semantic representation tensor possesses both modulus and orientation features, and the existing works ignore the modulus feature of the representations and cause insufficient contrastive learning. % Therefore, we firstly propose a training objective that aims at modulus constraints on the semantic representation tensor, to strengthen the alignment between the positive samples in contrastive learning. Therefore, we first propose a training objective that is designed to impose modulus constraints on the semantic representation tensor, to strengthen the alignment between positive samples in contrastive learning. Then, the BERT-like model suffers from the phenomenon of sinking attention, leading to a lack of attention to CLS tokens that aggregate semantic information. In response, we propose a cross-attention structure among the twin-tower ensemble models to enhance the model's attention to CLS token and optimize the quality of CLS Pooling. Combining the above two motivations, we propose a new \textbf{J}oint \textbf{T}ensor representation modulus constraint and \textbf{C}ross-attention unsupervised contrastive learning \textbf{S}entence \textbf{E}mbedding representation framework JTCSE, which we evaluate in seven semantic text similarity computation tasks, and the experimental results show that JTCSE's twin-tower ensemble model and single-tower distillation model outperform the other baselines and become the current SOTA. In addition, we have conducted an extensive zero-shot downstream task evaluation, which shows that JTCSE outperforms other baselines overall on more than 130 tasks.