Emotion and personality are central elements in understanding human psychological states. Emotions reflect an individual subjective experiences, while personality reveals relatively stable behavioral and cognitive patterns. Existing affective computing datasets often annotate emotion and personality traits separately, lacking fine-grained labeling of micro-emotions and emotion intensity in both single-label and multi-label classifications. Chinese emotion datasets are extremely scarce, and datasets capturing Chinese user personality traits are even more limited. To address these gaps, this study collected data from the major social media platform Weibo, screening 11,338 valid users from over 50,000 individuals with diverse MBTI personality labels and acquiring 566,900 posts along with the user MBTI personality tags. Using the EQN method, we compiled a multi-label Chinese affective computing dataset that integrates the same user's personality traits with six emotions and micro-emotions, each annotated with intensity levels. Validation results across multiple NLP classification models demonstrate the dataset strong utility. This dataset is designed to advance machine recognition of complex human emotions and provide data support for research in psychology, education, marketing, finance, and politics.
Conformal prediction is an uncertainty quantification method that constructs a prediction set for a previously unseen datum, ensuring the true label is included with a predetermined coverage probability. Adaptive conformal prediction has been developed to address data distribution shifts in dynamic environments. However, the efficiency of prediction sets varies depending on the learning model used. Employing a single fixed model may not consistently offer the best performance in dynamic environments with unknown data distribution shifts. To address this issue, we introduce a novel adaptive conformal prediction framework, where the model used for creating prediction sets is selected on the fly from multiple candidate models. The proposed algorithm is proven to achieve strongly adaptive regret over all intervals while maintaining valid coverage. Experiments on real and synthetic datasets corroborate that the proposed approach consistently yields more efficient prediction sets while maintaining valid coverage, outperforming alternative methods.
Recent methods in quantile regression have adopted a classification perspective to handle challenges posed by heteroscedastic, multimodal, or skewed data by quantizing outputs into fixed bins. Although these regression-as-classification frameworks can capture high-density prediction regions and bypass convex quantile constraints, they are restricted by quantization errors and the curse of dimensionality due to a constant number of bins per dimension. To address these limitations, we introduce a conformalized high-density quantile regression approach with a dynamically adaptive set of prototypes. Our method optimizes the set of prototypes by adaptively adding, deleting, and relocating quantization bins throughout the training process. Moreover, our conformal scheme provides valid coverage guarantees, focusing on regions with the highest probability density. Experiments across diverse datasets and dimensionalities confirm that our method consistently achieves high-quality prediction regions with enhanced coverage and robustness, all while utilizing fewer prototypes and memory, ensuring scalability to higher dimensions. The code is available at https://github.com/batuceng/max_quantile .
Radio propagation modeling is essential in telecommunication research, as radio channels result from complex interactions with environmental objects. Recently, Machine Learning has been attracting attention as a potential alternative to computationally demanding tools, like Ray Tracing, which can model these interactions in detail. However, existing Machine Learning approaches often attempt to learn directly specific channel characteristics, such as the coverage map, making them highly specific to the frequency and material properties and unable to fully capture the underlying propagation mechanisms. Hence, Ray Tracing, particularly the Point-to-Point variant, remains popular to accurately identify all possible paths between transmitter and receiver nodes. Still, path identification is computationally intensive because the number of paths to be tested grows exponentially while only a small fraction is valid. In this paper, we propose a Machine Learning-aided Ray Tracing approach to efficiently sample potential ray paths, significantly reducing the computational load while maintaining high accuracy. Our model dynamically learns to prioritize potentially valid paths among all possible paths and scales linearly with scene complexity. Unlike recent alternatives, our approach is invariant with translation, scaling, or rotation of the geometry, and avoids dependency on specific environment characteristics.
Code-switching, the phenomenon of alternating between two or more languages in a single conversation, presents unique challenges for Natural Language Processing (NLP). Most existing research focuses on either syntactic constraints or neural generation, with few efforts to integrate linguistic theory with large language models (LLMs) for generating natural code-switched text. In this paper, we introduce EZSwitch, a novel framework that combines Equivalence Constraint Theory (ECT) with LLMs to produce linguistically valid and fluent code-switched text. We evaluate our method using both human judgments and automatic metrics, demonstrating a significant improvement in the quality of generated code-switching sentences compared to baseline LLMs. To address the lack of suitable evaluation metrics, we conduct a comprehensive correlation study of various automatic metrics against human scores, revealing that current metrics often fail to capture the nuanced fluency of code-switched text. Additionally, we create CSPref, a human preference dataset based on human ratings and analyze model performance across ``hard`` and ``easy`` examples. Our findings indicate that incorporating linguistic constraints into LLMs leads to more robust and human-aligned generation, paving the way for scalable code-switching text generation across diverse language pairs.
Quantifying uncertainty in networks is an important step in modelling relationships and interactions between entities. We consider the challenge of bootstrapping an inhomogeneous random graph when only a single observation of the network is made and the underlying data generating function is unknown. We address this problem by considering embeddings of the observed and bootstrapped network that are statistically indistinguishable. We utilise an exchangeable network test that can empirically validate bootstrap samples generated by any method. Existing methods fail this test, so we propose a principled, distribution-free network bootstrap using k-nearest neighbour smoothing, that can pass this exchangeable network test in many synthetic and real-data scenarios. We demonstrate the utility of this work in combination with the popular data visualisation method t-SNE, where uncertainty estimates from bootstrapping are used to explain whether visible structures represent real statistically sound structures.
A number of popular transfer learning methods rely on grid search to select regularization hyperparameters that control over-fitting. This grid search requirement has several key disadvantages: the search is computationally expensive, requires carving out a validation set that reduces the size of available data for model training, and requires practitioners to specify candidate values. In this paper, we propose an alternative to grid search: directly learning regularization hyperparameters on the full training set via model selection techniques based on the evidence lower bound ("ELBo") objective from variational methods. For deep neural networks with millions of parameters, we specifically recommend a modified ELBo that upweights the influence of the data likelihood relative to the prior while remaining a valid bound on the evidence for Bayesian model selection. Our proposed technique overcomes all three disadvantages of grid search. We demonstrate effectiveness on image classification tasks on several datasets, yielding heldout accuracy comparable to existing approaches with far less compute time.
Like spoken languages, a single sign language expression could correspond to multiple valid textual interpretations. Hence, learning a rigid one-to-one mapping for sign language translation (SLT) models might be inadequate, particularly in the case of limited data. In this work, we introduce a Diverse Sign Language Translation (DivSLT) task, aiming to generate diverse yet accurate translations for sign language videos. Firstly, we employ large language models (LLM) to generate multiple references for the widely-used CSL-Daily and PHOENIX14T SLT datasets. Here, native speakers are only invited to touch up inaccurate references, thus significantly improving the annotation efficiency. Secondly, we provide a benchmark model to spur research in this task. Specifically, we investigate multi-reference training strategies to enable our DivSLT model to achieve diverse translations. Then, to enhance translation accuracy, we employ the max-reward-driven reinforcement learning objective that maximizes the reward of the translated result. Additionally, we utilize multiple metrics to assess the accuracy, diversity, and semantic precision of the DivSLT task. Experimental results on the enriched datasets demonstrate that our DivSLT method achieves not only better translation performance but also diverse translation results.
As powerful Large Language Models (LLMs) are now widely used for numerous practical applications, their safety is of critical importance. While alignment techniques have significantly improved overall safety, LLMs remain vulnerable to carefully crafted adversarial inputs. Consequently, adversarial attack methods are extensively used to study and understand these vulnerabilities. However, current attack methods face significant limitations. Those relying on optimizing discrete tokens suffer from limited efficiency, while continuous optimization techniques fail to generate valid tokens from the model's vocabulary, rendering them impractical for real-world applications. In this paper, we propose a novel technique for adversarial attacks that overcomes these limitations by leveraging regularized gradients with continuous optimization methods. Our approach is two orders of magnitude faster than the state-of-the-art greedy coordinate gradient-based method, significantly improving the attack success rate on aligned language models. Moreover, it generates valid tokens, addressing a fundamental limitation of existing continuous optimization methods. We demonstrate the effectiveness of our attack on five state-of-the-art LLMs using four datasets.
We study the problem of conditional two-sample testing, which aims to determine whether two populations have the same distribution after accounting for confounding factors. This problem commonly arises in various applications, such as domain adaptation and algorithmic fairness, where comparing two groups is essential while controlling for confounding variables. We begin by establishing a hardness result for conditional two-sample testing, demonstrating that no valid test can have significant power against any single alternative without proper assumptions. We then introduce two general frameworks that implicitly or explicitly target specific classes of distributions for their validity and power. Our first framework allows us to convert any conditional independence test into a conditional two-sample test in a black-box manner, while preserving the asymptotic properties of the original conditional independence test. The second framework transforms the problem into comparing marginal distributions with estimated density ratios, which allows us to leverage existing methods for marginal two-sample testing. We demonstrate this idea in a concrete manner with classification and kernel-based methods. Finally, simulation studies are conducted to illustrate the proposed frameworks in finite-sample scenarios.
Conformal prediction has emerged as a powerful tool for building prediction intervals that are valid in a distribution-free way. However, its evaluation may be computationally costly, especially in the high-dimensional setting where the dimensionality and sample sizes are both large and of comparable magnitudes. To address this challenge in the context of generalized linear regression, we propose a novel algorithm based on Approximate Message Passing (AMP) to accelerate the computation of prediction intervals using full conformal prediction, by approximating the computation of conformity scores. Our work bridges a gap between modern uncertainty quantification techniques and tools for high-dimensional problems involving the AMP algorithm. We evaluate our method on both synthetic and real data, and show that it produces prediction intervals that are close to the baseline methods, while being orders of magnitude faster. Additionally, in the high-dimensional limit and under assumptions on the data distribution, the conformity scores computed by AMP converge to the one computed exactly, which allows theoretical study and benchmarking of conformal methods in high dimensions.
Question answering (QA)-producing correct answers for input questions-is popular, but we test a reverse question answering (RQA) task: given an input answer, generate a question with that answer. Past work tests QA and RQA separately, but we test them jointly, comparing their difficulty, aiding benchmark design, and assessing reasoning consistency. 16 LLMs run QA and RQA with trivia questions/answers, showing: 1) Versus QA, LLMs are much less accurate in RQA for numerical answers, but slightly more accurate in RQA for textual answers; 2) LLMs often answer their own invalid questions from RQA accurately in QA, so RQA errors are not from knowledge gaps alone; 3) RQA errors correlate with question difficulty and inversely correlate with answer frequencies in the Dolma corpus; and 4) LLMs struggle to give valid multi-hop questions. By finding question and answer types yielding RQA errors, we suggest improvements for LLM RQA reasoning.
The development of Large Language Models (LLMs) has brought impressive performances on mitigation strategies against misinformation, such as counterargument generation. However, LLMs are still seriously hindered by outdated knowledge and by their tendency to generate hallucinated content. In order to circumvent these issues, we propose a new task, namely, Critical Questions Generation, consisting of processing an argumentative text to generate the critical questions (CQs) raised by it. In argumentation theory CQs are tools designed to lay bare the blind spots of an argument by pointing at the information it could be missing. Thus, instead of trying to deploy LLMs to produce knowledgeable and relevant counterarguments, we use them to question arguments, without requiring any external knowledge. Research on CQs Generation using LLMs requires a reference dataset for large scale experimentation. Thus, in this work we investigate two complementary methods to create such a resource: (i) instantiating CQs templates as defined by Walton's argumentation theory and (ii), using LLMs as CQs generators. By doing so, we contribute with a procedure to establish what is a valid CQ and conclude that, while LLMs are reasonable CQ generators, they still have a wide margin for improvement in this task.
Molecular docking, a technique for predicting ligand binding poses, is crucial in structure-based drug design for understanding protein-ligand interactions. Recent advancements in docking methods, particularly those leveraging geometric deep learning (GDL), have demonstrated significant efficiency and accuracy advantages over traditional sampling methods. Despite these advancements, current methods are often tailored for specific docking settings, and limitations such as the neglect of protein side-chain structures, difficulties in handling large binding pockets, and challenges in predicting physically valid structures exist. To accommodate various docking settings and achieve accurate, efficient, and physically reliable docking, we propose a novel two-stage docking framework, DeltaDock, consisting of pocket prediction and site-specific docking. We innovatively reframe the pocket prediction task as a pocket-ligand alignment problem rather than direct prediction in the first stage. Then we follow a bi-level coarse-to-fine iterative refinement process to perform site-specific docking. Comprehensive experiments demonstrate the superior performance of DeltaDock. Notably, in the blind docking setting, DeltaDock achieves a 31\% relative improvement over the docking success rate compared with the previous state-of-the-art GDL model. With the consideration of physical validity, this improvement increases to about 300\%.
Knowledge graph-grounded dialog generation requires retrieving a dialog-relevant subgraph from the given knowledge base graph and integrating it with the dialog history. Previous works typically represent the graph using an external encoder, such as graph neural networks, and retrieve relevant triplets based on the similarity between single-vector representations of triplets and the dialog history. However, these external encoders fail to leverage the rich knowledge of pretrained language models, and the retrieval process is also suboptimal due to the information bottleneck caused by the single-vector abstraction of the dialog history. In this work, we propose Dialog generation with Generative Subgraph Retrieval (DialogGSR), which retrieves relevant knowledge subgraphs by directly generating their token sequences on top of language models. For effective generative subgraph retrieval, we introduce two key methods: (i) structure-aware knowledge graph linearization with self-supervised graph-specific tokens and (ii) graph-constrained decoding utilizing graph structural proximity-based entity informativeness scores for valid and relevant generative retrieval. DialogGSR achieves state-of-the-art performance in knowledge graph-grounded dialog generation, as demonstrated on OpenDialKG and KOMODIS datasets.
Explainable Artificial Intelligence (XAI) has emerged as a critical area of research to unravel the opaque inner logic of (deep) machine learning models. Among the various XAI techniques proposed in the literature, counterfactual explanations stand out as one of the most promising approaches. However, these "what-if" explanations are frequently complex and technical, making them difficult for non-experts to understand and, more broadly, challenging for humans to interpret. To bridge this gap, in this work, we exploit the power of open-source Large Language Models to generate natural language explanations when prompted with valid counterfactual instances produced by state-of-the-art explainers for graph-based models. Experiments across several graph datasets and counterfactual explainers show that our approach effectively produces accurate natural language representations of counterfactual instances, as demonstrated by key performance metrics.
Autoformalization aims to convert informal mathematical proofs into machine-verifiable formats, bridging the gap between natural and formal languages. However, ensuring semantic alignment between the informal and formalized statements remains challenging. Existing approaches heavily rely on manual verification, hindering scalability. To address this, we introduce \textsc{FormalAlign}, the first automated framework designed for evaluating the alignment between natural and formal languages in autoformalization. \textsc{FormalAlign} trains on both the autoformalization sequence generation task and the representational alignment between input and output, employing a dual loss that combines a pair of mutually enhancing autoformalization and alignment tasks. Evaluated across four benchmarks augmented by our proposed misalignment strategies, \textsc{FormalAlign} demonstrates superior performance. In our experiments, \textsc{FormalAlign} outperforms GPT-4, achieving an Alignment-Selection Score 11.58\% higher on \forml-Basic (99.21\% vs. 88.91\%) and 3.19\% higher on MiniF2F-Valid (66.39\% vs. 64.34\%). This effective alignment evaluation significantly reduces the need for manual verification. Both the dataset and code can be accessed via~\url{https://github.com/rookie-joe/FormalAlign}.
Reliable estimation of treatment effects from observational data is important in many disciplines such as medicine. However, estimation is challenging when unconfoundedness as a standard assumption in the causal inference literature is violated. In this work, we leverage arbitrary (potentially high-dimensional) instruments to estimate bounds on the conditional average treatment effect (CATE). Our contributions are three-fold: (1) We propose a novel approach for partial identification through a mapping of instruments to a discrete representation space so that we yield valid bounds on the CATE. This is crucial for reliable decision-making in real-world applications. (2) We derive a two-step procedure that learns tight bounds using a tailored neural partitioning of the latent instrument space. As a result, we avoid instability issues due to numerical approximations or adversarial training. Furthermore, our procedure aims to reduce the estimation variance in finite-sample settings to yield more reliable estimates. (3) We show theoretically that our procedure obtains valid bounds while reducing estimation variance. We further perform extensive experiments to demonstrate the effectiveness across various settings. Overall, our procedure offers a novel path for practitioners to make use of potentially high-dimensional instruments (e.g., as in Mendelian randomization).
Algorithmic Recourse (AR) aims to provide users with actionable steps to overturn unfavourable decisions made by machine learning predictors. However, these actions often take time to implement (e.g., getting a degree can take years), and their effects may vary as the world evolves. Thus, it is natural to ask for recourse that remains valid in a dynamic environment. In this paper, we study the robustness of algorithmic recourse over time by casting the problem through the lens of causality. We demonstrate theoretically and empirically that (even robust) causal AR methods can fail over time, except in the -- unlikely -- case that the world is stationary. Even more critically, unless the world is fully deterministic, counterfactual AR cannot be solved optimally. To account for this, we propose a simple yet effective algorithm for temporal AR that explicitly accounts for time under the assumption of having access to an estimator approximating the stochastic process. Our simulations on synthetic and realistic datasets show how considering time produces more resilient solutions to potential trends in the data distribution.
Scientific discovery plays a pivotal role in advancing human society, and recent progress in large language models (LLMs) suggests their potential to accelerate this process. However, it remains unclear whether LLMs can autonomously generate novel and valid hypotheses in chemistry. In this work, we investigate whether LLMs can discover high-quality chemistry hypotheses given only a research background-comprising a question and/or a survey-without restriction on the domain of the question. We begin with the observation that hypothesis discovery is a seemingly intractable task. To address this, we propose a formal mathematical decomposition grounded in a fundamental assumption: that most chemistry hypotheses can be composed from a research background and a set of inspirations. This decomposition leads to three practical subtasks-retrieving inspirations, composing hypotheses with inspirations, and ranking hypotheses - which together constitute a sufficient set of subtasks for the overall scientific discovery task. We further develop an agentic LLM framework, MOOSE-Chem, that is a direct implementation of this mathematical decomposition. To evaluate this framework, we construct a benchmark of 51 high-impact chemistry papers published and online after January 2024, each manually annotated by PhD chemists with background, inspirations, and hypothesis. The framework is able to rediscover many hypotheses with high similarity to the groundtruth, successfully capturing the core innovations-while ensuring no data contamination since it uses an LLM with knowledge cutoff date prior to 2024. Finally, based on LLM's surprisingly high accuracy on inspiration retrieval, a task with inherently out-of-distribution nature, we propose a bold assumption: that LLMs may already encode latent scientific knowledge associations not yet recognized by humans.