Fact-Level Confidence Calibration and Self-Correction

Confidence calibration in LLMs, i.e., aligning their self-assessed confidence with the actual accuracy of their responses, enabling them to self-evaluate the correctness of their outputs. However, current calibration methods for LLMs typically estimate two scalars to represent overall response confidence and correctness, which is inadequate for long-form generation where the response includes multiple atomic facts and may be partially confident and correct. These methods also overlook the relevance of each fact to the query. To address these challenges, we propose a Fact-Level Calibration framework that operates at a finer granularity, calibrating confidence to relevance-weighted correctness at the fact level. Furthermore, comprehensive analysis under the framework inspired the development of Confidence-Guided Fact-level Self-Correction ($\textbf{ConFix}$), which uses high-confidence facts within a response as additional knowledge to improve low-confidence ones. Extensive experiments across four datasets and six models demonstrate that ConFix effectively mitigates hallucinations without requiring external knowledge sources such as retrieval systems.

GeomCLIP: Contrastive Geometry-Text Pre-training for Molecules

Pretraining molecular representations is crucial for drug and material discovery. Recent methods focus on learning representations from geometric structures, effectively capturing 3D position information. Yet, they overlook the rich information in biomedical texts, which detail molecules' properties and substructures. With this in mind, we set up a data collection effort for 200K pairs of ground-state geometric structures and biomedical texts, resulting in a PubChem3D dataset. Based on this dataset, we propose the GeomCLIP framework to enhance for multi-modal representation learning from molecular structures and biomedical text. During pre-training, we design two types of tasks, i.e., multimodal representation alignment and unimodal denoising pretraining, to align the 3D geometric encoder with textual information and, at the same time, preserve its original representation power. Experimental results show the effectiveness of GeomCLIP in various tasks such as molecular property prediction, zero-shot text-molecule retrieval, and 3D molecule captioning. Our code and collected dataset are available at \url{https://github.com/xiaocui3737/GeomCLIP}

Tracing Human Stress from Physiological Signals using UWB Radar

Stress tracing is an important research domain that supports many applications, such as health care and stress management; and its closest related works are derived from stress detection. However, these existing works cannot well address two important challenges facing stress detection. First, most of these studies involve asking users to wear physiological sensors to detect their stress states, which has a negative impact on the user experience. Second, these studies have failed to effectively utilize multimodal physiological signals, which results in less satisfactory detection results. This paper formally defines the stress tracing problem, which emphasizes the continuous detection of human stress states. A novel deep stress tracing method, named DST, is presented. Note that DST proposes tracing human stress based on physiological signals collected by a noncontact ultrawideband radar, which is more friendly to users when collecting their physiological signals. In DST, a signal extraction module is carefully designed at first to robustly extract multimodal physiological signals from the raw RF data of the radar, even in the presence of body movement. Afterward, a multimodal fusion module is proposed in DST to ensure that the extracted multimodal physiological signals can be effectively fused and utilized. Extensive experiments are conducted on three real-world datasets, including one self-collected dataset and two publicity datasets. Experimental results show that the proposed DST method significantly outperforms all the baselines in terms of tracing human stress states. On average, DST averagely provides a 6.31% increase in detection accuracy on all datasets, compared with the best baselines.

How to Leverage Demonstration Data in Alignment for Large Language Model? A Self-Imitation Learning Perspective

This paper introduces a novel generalized self-imitation learning ($\textbf{GSIL}$) framework, which effectively and efficiently aligns large language models with offline demonstration data. We develop $\textbf{GSIL}$ by deriving a surrogate objective of imitation learning with density ratio estimates, facilitating the use of self-generated data and optimizing the imitation learning objective with simple classification losses. $\textbf{GSIL}$ eliminates the need for complex adversarial training in standard imitation learning, achieving lightweight and efficient fine-tuning for large language models. In addition, $\textbf{GSIL}$ encompasses a family of offline losses parameterized by a general class of convex functions for density ratio estimation and enables a unified view for alignment with demonstration data. Extensive experiments show that $\textbf{GSIL}$ consistently and significantly outperforms baselines in many challenging benchmarks, such as coding (HuamnEval), mathematical reasoning (GSM8K) and instruction-following benchmark (MT-Bench).

MITA: Bridging the Gap between Model and Data for Test-time Adaptation

Test-Time Adaptation (TTA) has emerged as a promising paradigm for enhancing the generalizability of models. However, existing mainstream TTA methods, predominantly operating at batch level, often exhibit suboptimal performance in complex real-world scenarios, particularly when confronting outliers or mixed distributions. This phenomenon stems from a pronounced over-reliance on statistical patterns over the distinct characteristics of individual instances, resulting in a divergence between the distribution captured by the model and data characteristics. To address this challenge, we propose Meet-In-The-Middle based Test-Time Adaptation ($\textbf{MITA}$), which introduces energy-based optimization to encourage mutual adaptation of the model and data from opposing directions, thereby meeting in the middle. MITA pioneers a significant departure from traditional approaches that focus solely on aligning the model to the data, facilitating a more effective bridging of the gap between model's distribution and data characteristics. Comprehensive experiments with MITA across three distinct scenarios (Outlier, Mixture, and Pure) demonstrate its superior performance over SOTA methods, highlighting its potential to significantly enhance generalizability in practical applications.

Leveraging Invariant Principle for Heterophilic Graph Structure Distribution Shifts

Heterophilic Graph Neural Networks (HGNNs) have shown promising results for semi-supervised learning tasks on graphs. Notably, most real-world heterophilic graphs are composed of a mixture of nodes with different neighbor patterns, exhibiting local node-level homophilic and heterophilic structures. However, existing works are only devoted to designing better HGNN backbones or architectures for node classification tasks on heterophilic and homophilic graph benchmarks simultaneously, and their analyses of HGNN performance with respect to nodes are only based on the determined data distribution without exploring the effect caused by this structural difference between training and testing nodes. How to learn invariant node representations on heterophilic graphs to handle this structure difference or distribution shifts remains unexplored. In this paper, we first discuss the limitations of previous graph-based invariant learning methods from the perspective of data augmentation. Then, we propose \textbf{HEI}, a framework capable of generating invariant node representations through incorporating heterophily information to infer latent environments without augmentation, which are then used for invariant prediction, under heterophilic graph structure distribution shifts. We theoretically show that our proposed method can achieve guaranteed performance under heterophilic graph structure distribution shifts. Extensive experiments on various benchmarks and backbones can also demonstrate the effectiveness of our method compared with existing state-of-the-art baselines.

Discovering Invariant Neighborhood Patterns for Heterophilic Graphs

This paper studies the problem of distribution shifts on non-homophilous graphs Mosting existing graph neural network methods rely on the homophilous assumption that nodes from the same class are more likely to be linked. However, such assumptions of homophily do not always hold in real-world graphs, which leads to more complex distribution shifts unaccounted for in previous methods. The distribution shifts of neighborhood patterns are much more diverse on non-homophilous graphs. We propose a novel Invariant Neighborhood Pattern Learning (INPL) to alleviate the distribution shifts problem on non-homophilous graphs. Specifically, we propose the Adaptive Neighborhood Propagation (ANP) module to capture the adaptive neighborhood information, which could alleviate the neighborhood pattern distribution shifts problem on non-homophilous graphs. We propose Invariant Non-Homophilous Graph Learning (INHGL) module to constrain the ANP and learn invariant graph representation on non-homophilous graphs. Extensive experimental results on real-world non-homophilous graphs show that INPL could achieve state-of-the-art performance for learning on large non-homophilous graphs.

MolBind: Multimodal Alignment of Language, Molecules, and Proteins

Recent advancements in biology and chemistry have leveraged multi-modal learning, integrating molecules and their natural language descriptions to enhance drug discovery. However, current pre-training frameworks are limited to two modalities, and designing a unified network to process different modalities (e.g., natural language, 2D molecular graphs, 3D molecular conformations, and 3D proteins) remains challenging due to inherent gaps among them. In this work, we propose MolBind, a framework that trains encoders for multiple modalities through contrastive learning, mapping all modalities to a shared feature space for multi-modal semantic alignment. To facilitate effective pre-training of MolBind on multiple modalities, we also build and collect a high-quality dataset with four modalities, MolBind-M4, including graph-language, conformation-language, graph-conformation, and conformation-protein paired data. MolBind shows superior zero-shot learning performance across a wide range of tasks, demonstrating its strong capability of capturing the underlying semantics of multiple modalities.

In-Context Sharpness as Alerts: An Inner Representation Perspective for Hallucination Mitigation

Large language models (LLMs) frequently hallucinate and produce factual errors, yet our understanding of why they make these errors remains limited. In this study, we delve into the underlying mechanisms of LLM hallucinations from the perspective of inner representations, and discover a salient pattern associated with hallucinations: correct generations tend to have sharper context activations in the hidden states of the in-context tokens, compared to the incorrect ones. Leveraging this insight, we propose an entropy-based metric to quantify the ``sharpness'' among the in-context hidden states and incorporate it into the decoding process to formulate a constrained decoding approach. Experiments on various knowledge-seeking and hallucination benchmarks demonstrate our approach's consistent effectiveness, for example, achieving up to an 8.6 point improvement on TruthfulQA. We believe this study can improve our understanding of hallucinations and serve as a practical solution for hallucination mitigation.

3M-Diffusion: Latent Multi-Modal Diffusion for Text-Guided Generation of Molecular Graphs

Generating molecules with desired properties is a critical task with broad applications in drug discovery and materials design. Inspired by recent advances in large language models, there is a growing interest in using natural language descriptions of molecules to generate molecules with the desired properties. Most existing methods focus on generating molecules that precisely match the text description. However, practical applications call for methods that generate diverse, and ideally novel, molecules with the desired properties. We propose 3M-Diffusion, a novel multi-modal molecular graph generation method, to address this challenge. 3M-Diffusion first encodes molecular graphs into a graph latent space aligned with text descriptions. It then reconstructs the molecular structure and atomic attributes based on the given text descriptions using the molecule decoder. It then learns a probabilistic mapping from the text space to the latent molecular graph space using a diffusion model. The results of our extensive experiments on several datasets demonstrate that 3M-Diffusion can generate high-quality, novel and diverse molecular graphs that semantically match the textual description provided.