Molecular Relational Learning (MRL) is widely applied in natural sciences to predict relationships between molecular pairs by extracting structural features. The representational similarity between substructure pairs determines the functional compatibility of molecular binding sites. Nevertheless, aligning substructure representations by attention mechanisms lacks guidance from chemical knowledge, resulting in unstable model performance in chemical space (\textit{e.g.}, functional group, scaffold) shifted data. With theoretical justification, we propose the \textbf{Re}presentational \textbf{Align}ment with Chemical Induced \textbf{Fit} (ReAlignFit) to enhance the stability of MRL. ReAlignFit dynamically aligns substructure representation in MRL by introducing chemical Induced Fit-based inductive bias. In the induction process, we design the Bias Correction Function based on substructure edge reconstruction to align representations between substructure pairs by simulating chemical conformational changes (dynamic combination of substructures). ReAlignFit further integrates the Subgraph Information Bottleneck during fit process to refine and optimize substructure pairs exhibiting high chemical functional compatibility, leveraging them to generate molecular embeddings. Experimental results on nine datasets demonstrate that ReAlignFit outperforms state-of-the-art models in two tasks and significantly enhances model's stability in both rule-shifted and scaffold-shifted data distributions.

Understanding the internal mechanisms of transformer-based language models remains challenging. Mechanistic interpretability based on circuit discovery aims to reverse engineer neural networks by analyzing their internal processes at the level of computational subgraphs. In this paper, we revisit existing gradient-based circuit identification methods and find that their performance is either affected by the zero-gradient problem or saturation effects, where edge attribution scores become insensitive to input changes, resulting in noisy and unreliable attribution evaluations for circuit components. To address the saturation effect, we propose Edge Attribution Patching with GradPath (EAP-GP), EAP-GP introduces an integration path, starting from the input and adaptively following the direction of the difference between the gradients of corrupted and clean inputs to avoid the saturated region. This approach enhances attribution reliability and improves the faithfulness of circuit identification. We evaluate EAP-GP on 6 datasets using GPT-2 Small, GPT-2 Medium, and GPT-2 XL. Experimental results demonstrate that EAP-GP outperforms existing methods in circuit faithfulness, achieving improvements up to 17.7%. Comparisons with manually annotated ground-truth circuits demonstrate that EAP-GP achieves precision and recall comparable to or better than previous approaches, highlighting its effectiveness in identifying accurate circuits.

Large language models (LLMs) have demonstrated remarkable proficiency in in-context learning (ICL), where models adapt to new tasks through example-based prompts without requiring parameter updates. However, understanding how tasks are internally encoded and generalized remains a challenge. To address some of the empirical and technical gaps in the literature, we introduce an automated formulation for encoding task information in ICL prompts as a function of attention heads within the transformer architecture. This approach computes a single task vector as a weighted sum of attention heads, with the weights optimized causally via gradient descent. Our findings show that existing methods fail to generalize effectively to modalities beyond text. In response, we also design a benchmark to evaluate whether a task vector can preserve task fidelity in functional regression tasks. The proposed method successfully extracts task-specific information from in-context demonstrations and excels in both text and regression tasks, demonstrating its generalizability across modalities. Moreover, ablation studies show that our method's effectiveness stems from aligning the distribution of the last hidden state with that of an optimally performing in-context-learned model.

Teacher-forcing training for audio captioning usually leads to exposure bias due to training and inference mismatch. Prior works propose the contrastive method to deal with caption degeneration. However, the contrastive method ignores the temporal information when measuring similarity across acoustic and linguistic modalities, leading to inferior performance. In this work, we develop the temporal-similarity score by introducing the unbiased sliced Wasserstein RBF (USW-RBF) kernel equipped with rotary positional embedding to account for temporal information across modalities. In contrast to the conventional sliced Wasserstein RBF kernel, we can form an unbiased estimation of USW-RBF kernel via Monte Carlo estimation. Therefore, it is well-suited to stochastic gradient optimization algorithms, and its approximation error decreases at a parametric rate of $\mathcal{O}(L^{-1/2})$ with $L$ Monte Carlo samples. Additionally, we introduce an audio captioning framework based on the unbiased sliced Wasserstein kernel, incorporating stochastic decoding methods to mitigate caption degeneration during the generation process. We conduct extensive quantitative and qualitative experiments on two datasets, AudioCaps and Clotho, to illustrate the capability of generating high-quality audio captions. Experimental results show that our framework is able to increase caption length, lexical diversity, and text-to-audio self-retrieval accuracy.

The relatively short history of Generative AI has been punctuated with big steps forward in model capability. This happened again over the last few weeks triggered by a couple of papers released by a Chinese company DeepSeek [1]. In late December they released DeepSeek-V3 [2] a direct competitor to OpenAI's GPT4o, apparently trained in two months, for approximately $5.6 million [3, 4], which equates to 1/50th of the costs of other comparable models [5]. On the 20th of January they released DeepSeek-R1 [6] a set of reasoning models, containing "numerous powerful and intriguing reasoning behaviours" [6], achieving comparable performance to OpenAI's o1 model - and they are open for researchers to examine [7]. This openness is a welcome move for many AI researchers keen to understand more about the models they are using. It should be noted that these models are released as'open weights' meaning the model can be built upon, and freely used (under the MIT license), but without the training data it's not truly open source. However, more details than usual were shared about the training process in the associated documentation.

This position paper emphasizes the critical gap in the evaluation of Explainable AI (XAI) due to the lack of standardized and reliable metrics, which diminishes its practical value, trustworthiness, and ability to meet regulatory requirements. Current evaluation methods are often fragmented, subjective, and biased, making them prone to manipulation and complicating the assessment of complex models. A central issue is the absence of a ground truth for explanations, complicating comparisons across various XAI approaches. To address these challenges, we advocate for widespread research into developing robust, context-sensitive evaluation metrics. These metrics should be resistant to manipulation, relevant to each use case, and based on human judgment and real-world applicability. We also recommend creating domain-specific evaluation benchmarks that align with the user and regulatory needs of sectors such as healthcare and finance. By encouraging collaboration among academia, industry, and regulators, we can create standards that balance flexibility and consistency, ensuring XAI explanations are meaningful, trustworthy, and compliant with evolving regulations.

Psychological assessment tools have long helped humans understand Understanding the behaviour of LLMs is essential as they are increasingly behavioural patterns. While Large Language Models (LLMs) used in diverse fields such as education, law, business can generate content comparable to that of humans, we explore and medicine[9] where they significantly influence human interactions whether they exhibit personality traits. To this end, this work applies and decision-making processes. These models can generate psychological tools to LLMs in diverse scenarios to generate coherent and insightful content, allowing personal recommendation personality profiles. Using established trait-based questionnaires and solving complex problems[12]. However, concern for such as the Big Five Inventory and by addressing the possibility of ethical considerations, inherent bias and the potential for misuse training data contamination, we examine the dimensional variability still exist[9] which must be addressed by exploring the underlying and dominance of LLMs across five core personality dimensions: patterns through systematic approaches such as psychological Openness, Conscientiousness, Extraversion, Agreeableness, and Neuroticism.

The vast majority of retrieval models depend on vector inner products to produce a relevance score between a query and a document. This naturally limits the expressiveness of the relevance score that can be employed. We propose a new paradigm, instead of producing a vector to represent the query we produce a small neural network which acts as a learned relevance function. This small neural network takes in a representation of the document, in this paper we use a single vector, and produces a scalar relevance score. To produce the little neural network we use a hypernetwork, a network that produce the weights of other networks, as our query encoder or as we call it a Hypencoder. Experiments on in-domain search tasks show that Hypencoder is able to significantly outperform strong dense retrieval models and has higher metrics then reranking models and models an order of magnitude larger. Hypencoder is also shown to generalize well to out-of-domain search tasks. To assess the extent of Hypencoder's capabilities, we evaluate on a set of hard retrieval tasks including tip-of-the-tongue retrieval and instruction-following retrieval tasks and find that the performance gap widens substantially compared to standard retrieval tasks. Furthermore, to demonstrate the practicality of our method we implement an approximate search algorithm and show that our model is able to search 8.8M documents in under 60ms.

We analyze the DP (differential privacy) properties of the quantum recommendation algorithm and the quantum-inspired-classical recommendation algorithm. We discover that the quantum recommendation algorithm is a privacy curating mechanism on its own, requiring no external noise, which is different from traditional differential privacy mechanisms. In our analysis, a novel perturbation method tailored for SVD (singular value decomposition) and low-rank matrix approximation problems is introduced. Using the perturbation method and random matrix theory, we are able to derive that both the quantum and quantum-inspired-classical algorithms are $\big(\tilde{\mathcal{O}}\big(\frac 1n\big),\,\, \tilde{\mathcal{O}}\big(\frac{1}{\min\{m,n\}}\big)\big)$-DP under some reasonable restrictions, where $m$ and $n$ are numbers of users and products in the input preference database respectively. Nevertheless, a comparison shows that the quantum algorithm has better privacy preserving potential than the classical one.

The advancement in autonomous vehicles has empowered navigation and exploration in unknown environments. Geomagnetic navigation for autonomous vehicles has drawn increasing attention with its independence from GPS or inertial navigation devices. While geomagnetic navigation approaches have been extensively investigated, the generalizability of learned geomagnetic navigation strategies remains unexplored. The performance of a learned strategy can degrade outside of its source domain where the strategy is learned, due to a lack of knowledge about the geomagnetic characteristics in newly entered areas. This paper explores the generalization of learned geomagnetic navigation strategies via deep reinforcement learning (DRL). Particularly, we employ DRL agents to learn multiple teacher models from distributed domains that represent dispersed navigation strategies, and amalgamate the teacher models for generalizability across navigation areas. We design a reward shaping mechanism in training teacher models where we integrate both potential-based and intrinsic-motivated rewards. The designed reward shaping can enhance the exploration efficiency of the DRL agent and improve the representation of the teacher models. Upon the gained teacher models, we employ multi-teacher policy distillation to merge the policies learned by individual teachers, leading to a navigation strategy with generalizability across navigation domains. We conduct numerical simulations, and the results demonstrate an effective transfer of the learned DRL model from a source domain to new navigation areas. Compared to existing evolutionary-based geomagnetic navigation methods, our approach provides superior performance in terms of navigation length, duration, heading deviation, and success rate in cross-domain navigation. Geomagnetic navigation leverages the ubiquitous earth magnetic field signals for the navigation [1], [2], without independence on dedicated devices along the navigation route [3]-[5]. Geomagnetic navigation thus can secure the navigation mission, e.g., in remote areas or underwater environments where there GPS or pre-deployed navigation devices is unavailable [6].