OpenRaiser/Intern-Atlas huggingface dataset:
Multi-channel learning for integrating structural hierarchies into context-dependent molecular representation
Venue: arXiv cs.LG 2025
Year: 2025

Reliable molecular property prediction is essential for various scientific endeavors and industrial applications, such as drug discovery. However, the data scarcity, combined with the highly non-linear causal relationships between physicochemical and biological properties and conventional molecular featurization schemes, complicates the development of robust molecular machine learning models. Self-supervised learning (SSL) has emerged as a popular solution, utilizing large-scale, unannotated molecular data to learn a foundational representation of chemical space that might be advantageous for downstream tasks. Yet, existing molecular SSL methods largely overlook chemical knowledge, including molecular structure similarity, scaffold composition, and the context-dependent aspects of molecular properties when operating over the chemical space. They also struggle to learn the subtle variations in structure-activity relationship. This paper introduces a novel pre-training framework that learns robust and generalizable chemical knowledge. It leverages the structural hierarchy within the molecule, embeds them through distinct pre-training tasks across channels, and aggregates channel information in a task-specific manner during fine-tuning. Our approach demonstrates competitive performance across various molecular property benchmarks and offers strong advantages in particularly challenging yet ubiquitous scenarios like activity cliffs.
Generative AIBIM: An automatic and intelligent structural design pipeline integrating BIM and generative AI
Venue: arXiv cs.LG 2025
Year: 2025

AI-based structural design represents a transformative approach that addresses the inefficiencies inherent in traditional structural design practices. This paper innovates the existing AI-based design frameworks from four aspects and proposes Generative AIBIM: an intelligent design pipeline that integrates BIM and generative AI. First, the proposed pipeline not only broadens the application scope of BIM, which aligns with BIM's growing relevance in civil engineering, but also marks a significant supplement to previous methods that relied on CAD drawings. Second, a two-stage generation framework incorporating generative AI (TGAI), inspired by the human drawing process, is designed to simplify the complexity of the design problem. Third, for the AI model in TGAI, this paper pioneers to fuse physical conditions into diffusion models (DMs) to build a novel physics-based conditional diffusion model (PCDM). In contrast to conventional DMs, on the one hand, PCDM directly predicts shear wall drawings to focus on similarity, and on the other hand, PCDM effectively fuses cross-domain information, i.e., design drawings, timesteps, and physical conditions, by integrating well-designed attention modules. Additionally, a new evaluation system including objective and subjective measures is designed to evaluate models' performance, complementing the evaluation system in the traditional methods. The quantitative results demonstrate that PCDM significantly surpasses recent SOTA techniques across both measures. The qualitative results highlight PCDM's superior capabilities in generating high-perceptual-quality drawings adhering to essential design criteria. In addition, benefiting from the fusion of physical conditions, PCDM effectively supports diverse and creative designs tailored to building heights and seismic precautionary intensities, showcasing its unique generation and generalization abilities.
Spatio-Temporal Anomaly Detection with Graph Networks for Data Quality Monitoring of the Hadron Calorimeter
Venue: arXiv cs.LG 2025
Year: 2025

The Compact Muon Solenoid (CMS) experiment is a general-purpose detector for high-energy collision at the Large Hadron Collider (LHC) at CERN. It employs an online data quality monitoring (DQM) system to promptly spot and diagnose particle data acquisition problems to avoid data quality loss. In this study, we present a semi-supervised spatio-temporal anomaly detection (AD) monitoring system for the physics particle reading channels of the Hadron Calorimeter (HCAL) of the CMS using three-dimensional digi-occupancy map data of the DQM. We propose the GraphSTAD system, which employs convolutional and graph neural networks to learn local spatial characteristics induced by particles traversing the detector and the global behavior owing to shared backend circuit connections and housing boxes of the channels, respectively. Recurrent neural networks capture the temporal evolution of the extracted spatial features. We validate the accuracy of the proposed AD system in capturing diverse channel fault types using the LHC collision data sets. The GraphSTAD system achieves production-level accuracy and is being integrated into the CMS core production system for real-time monitoring of the HCAL. We provide a quantitative performance comparison with alternative benchmark models to demonstrate the promising leverage of the presented system. Code: https://github.com/muleina/CMS_HCAL_ML_OnlineDQM .
Information-Theoretic Generalization Bounds for Transductive Learning and its Applications
Venue: arXiv cs.LG 2025
Year: 2025

In this paper, we establish generalization bounds for transductive learning algorithms in the context of information theory and PAC-Bayes, covering both the random sampling and the random splitting setting. First, we show that the transductive generalization gap can be controlled by the mutual information between training label selection and the hypothesis. Next, we propose the concept of transductive supersample and use it to derive transductive information-theoretic bounds involving conditional mutual information and different information measures. We further establish transductive PAC-Bayesian bounds with weaker assumptions on the type of loss function and the number of training and test data points. Lastly, we use the theoretical results to derive upper bounds for adaptive optimization algorithms under the transductive learning setting. We also apply them to semi-supervised learning and transductive graph learning scenarios, meanwhile validating the derived bounds by experiments on synthetic and real-world datasets.
Sequential learning on a Tensor Network Born machine with Trainable Token Embedding
Venue: arXiv cs.LG 2025
Year: 2025

Generative models aim to learn the probability distributions underlying data, enabling the generation of new, realistic samples. Quantum inspired generative models, such as Born machines based on the matrix product state framework, have demonstrated remarkable capabilities in unsupervised learning tasks. This study advances the Born machine paradigm by introducing trainable token embeddings through positive operator valued measurements, replacing the traditional approach of static tensor indices. Key technical innovations include encoding tokens as quantum measurement operators with trainable parameters and leveraging QR decomposition to adjust the physical dimensions of the MPS. This approach maximizes the utilization of operator space and enhances the model's expressiveness. Empirical results on RNA data demonstrate that the proposed method significantly reduces negative log likelihood compared to one hot embeddings, with higher physical dimensions further enhancing single site probabilities and multi site correlations. The model also outperforms GPT2 in single site estimation and achieves competitive correlation modeling, showcasing the potential of trainable POVM embeddings for complex data correlations in quantum inspired sequence modeling.
A new framework for Marketing Mix Modeling: Addressing Channel Influence Bias and Cross-Channel Effects
Venue: arXiv cs.LG 2025
Year: 2025

This research addresses two fundamental challenges in Marketing Mix Modeling: the tendency of models to over-attribute influence to high-investment channels and the difficulty in quantifying cross-channel effects. We propose integrating the Michaelis-Menten equation and Maxwell-Boltzmann kinetic theory into hierarchical Bayesian models to overcome these limitations. Our approach uses the Michaelis-Menten model to characterize shape effects with spending-independent parameters and Boltzmann-type equations to systematically quantify cross-channel dynamics. Experimental results show that this physics-inspired approach maintains predictive accuracy while providing superior analytical insights into channel effectiveness and interactions. The normalized Michaelis-Menten constant offers an investment-independent measure of channel efficacy, while the N-particle system simulation reveals previously ignored channel interdependencies, enabling more accurate attribution and informed resource allocation decisions.
Large Language Models for Robotics: A Survey
Venue: arXiv cs.RO 2025
Year: 2025

The human ability to learn, generalize, and control complex manipulation tasks through multi-modality feedback suggests a unique capability, which we refer to as dexterity intelligence. Understanding and assessing this intelligence is a complex task. Amidst the swift progress and extensive proliferation of large language models (LLMs), their applications in the field of robotics have garnered increasing attention. LLMs possess the ability to process and generate natural language, facilitating efficient interaction and collaboration with robots. Researchers and engineers in the field of robotics have recognized the immense potential of LLMs in enhancing robot intelligence, human-robot interaction, and autonomy. Therefore, this comprehensive review aims to summarize the applications of LLMs in robotics, delving into their impact and contributions to key areas such as robot control, perception, decision-making, and planning. This survey first provides an overview of the background and development of LLMs for robotics, followed by a discussion of their benefits and recent advancements in LLM-based robotic models. It then explores various techniques, employed in perception, decision-making, control, and interaction, as well as cross-module coordination in practical tasks. Finally, we review current applications of LLMs in robotics and outline potential challenges they may face in the near future. Embodied intelligence represents the future of intelligent systems, and LLM-based robotics is one of the most promising yet challenging paths toward achieving it.
Predictive and prescriptive analytics for multi-site modelling of frail and elderly patient services
Venue: arXiv cs.LG 2025
Year: 2025

Many economies are challenged by the effects of an ageing population, particularly in sectors where resource capacity planning is critical, such as healthcare. This research addresses the operational challenges of bed and staffing capacity planning in hospital wards by using predictive and prescriptive analytical methods, both individually and in tandem. We applied these methodologies to a study of 165,000 patients across a network of 11 hospitals in the UK. Predictive modelling, specifically Classification and Regression Trees, forecasts patient length of stay based on clinical and demographic data. On the prescriptive side, deterministic and two-stage stochastic optimisation models determine optimal bed and staff planning strategies to minimise costs. Linking the predictive models with the prescriptive optimisation models, generates demand forecasts that inform the optimisation process, providing accurate and practical solutions. The results demonstrate that this integrated approach captures real-world variations in patient LOS and offers a 7% cost saving compared to average-based planning. This approach helps healthcare managers make robust decisions by incorporating patient-specific characteristics, improving capacity allocation, and mitigating risks associated with demand variability. Consequently, this combined methodology can be broadly extended across various sectors facing similar challenges, showcasing the versatility and effectiveness of integrating predictive and prescriptive analytics.
Improving the Robustness of Distantly-Supervised Named Entity Recognition via Uncertainty-Aware Teacher Learning and Student-Student Collaborative Learning
Venue: arXiv cs.CL 2025
Year: 2025

Distantly-Supervised Named Entity Recognition (DS-NER) is widely used in real-world scenarios. It can effectively alleviate the burden of annotation by matching entities in existing knowledge bases with snippets in the text but suffer from the label noise. Recent works attempt to adopt the teacher-student framework to gradually refine the training labels and improve the overall robustness. However, these teacher-student methods achieve limited performance because the poor calibration of the teacher network produces incorrectly pseudo-labeled samples, leading to error propagation. Therefore, we propose: (1) Uncertainty-Aware Teacher Learning that leverages the prediction uncertainty to reduce the number of incorrect pseudo labels in the self-training stage; (2) Student-Student Collaborative Learning that allows the transfer of reliable labels between two student networks instead of indiscriminately relying on all pseudo labels from its teacher, and further enables a full exploration of mislabeled samples rather than simply filtering unreliable pseudo-labeled samples. We evaluate our proposed method on five DS-NER datasets, demonstrating that our method is superior to the state-of-the-art DS-NER methods.
Capacity of Summation over a Symmetric Quantum Erasure MAC with Partially Replicated Inputs
Venue: arXiv cs.IT 2025
Year: 2025

The optimal quantum communication cost of computing a classical sum of distributed sources is studied over a quantum erasure multiple access channel (QEMAC). K classical messages comprised of finite-field symbols are distributed across $S$ servers, who also share quantum entanglement in advance. Each server $s\in[S]$ manipulates its quantum subsystem $\mathcal{Q}_s$ according to its own available classical messages and sends $\mathcal{Q}_s$ to the receiver who then computes the sum of the messages based on a joint quantum measurement. The download cost from Server $s\in [S]$ is the logarithm of the dimension of $\mathcal{Q}_s$. The rate $R$ is defined as the number of instances of the sum computed at the receiver, divided by the total download cost from all the servers. The main focus is on the symmetric setting with $K= {S \choose α} $ messages where each message is replicated among a unique subset of $α$ servers, and the answers from any $β$ servers may be erased. If no entanglement is initially available to the receiver, then we show that the capacity (maximal rate) is precisely $C= \max\left\{ \min \left\{ \frac{2(α-β)}{S}, \frac{S-2β}{S} \right\}, \frac{α-β}{S} \right\}$. The capacity with arbitrary levels of prior entanglement $(Δ_0)$ between the $S$ data-servers and the receiver is also characterized, by including an auxiliary server (Server $0$) that has no classical data, so that the communication cost from Server $0$ is a proxy for the amount of receiver-side entanglement that is available in advance. The challenge on the converse side resides in the optimal application of the weak monotonicity property, while the achievability combines ideas from classical network coding and treating qudits as classical dits, as well as new constructions based on the $N$-sum box abstraction that rely on absolutely maximally entangled quantum states.
Low-light Pedestrian Detection in Visible and Infrared Image Feeds: Issues and Challenges
Venue: arXiv cs.CV 2025
Year: 2025

Pedestrian detection has become a cornerstone for several high-level tasks, including autonomous driving, intelligent transportation, and traffic surveillance. There are several works focussed on pedestrian detection using visible images, mainly in the daytime. However, this task is very intriguing when the environmental conditions change to poor lighting or nighttime. Recently, new ideas have been spurred to use alternative sources, such as Far InfraRed (FIR) temperature sensor feeds for detecting pedestrians in low-light conditions. This study reviews recent developments in low-light pedestrian detection approaches. It systematically categorizes and analyses various algorithms from region-based to non-region-based and graph-based learning methodologies by highlighting their methodologies, implementation issues, and challenges. It also outlines the key benchmark datasets that can be used for research and development of advanced pedestrian detection algorithms, particularly in low-light situations.
Formal Proofs as Structured Explanations: Proposing Several Tasks on Explainable Natural Language Inference
Venue: arXiv cs.CL 2025
Year: 2025

In this position paper, we propose a reasoning framework that can model the reasoning process underlying natural language inferences. The framework is based on the semantic tableau method, a well-studied proof system in formal logic. Like the semantic tableau, the framework is driven by refutation -- something is proved if and only if its counterexample was not refuted. Despite being rooted in formal logic, the framework shares similarities with the mental models, a theory on the psychology of reasoning. We will show how the reasoning framework can facilitate the collection of comprehensive and structured explanations for existing naturalistic inference problems. To make the suggestion more concrete, we propose a method of semi-automatically obtaining structured explanations from the formal proofs of a reliable and high-performing logic-based inference system. Taking advantage of the in-depth information available in the generated formal proofs, we show how it can be used to define natural language reasoning tasks with structured explanations. The proposed tasks can be ordered according to difficulty defined in terms of the granularity of explanations. We argue that the tasks that contain a natural sketch of the proofs will suffer from substantially fewer shortcomings than the existing explainable reasoning tasks (or datasets).
Autonomous Driving using Spiking Neural Networks on Dynamic Vision Sensor Data: A Case Study of Traffic Light Change Detection
Venue: arXiv cs.CV 2025
Year: 2025

Autonomous driving is a challenging task that has gained broad attention from both academia and industry. Current solutions using convolutional neural networks require large amounts of computational resources, leading to high power consumption. Spiking neural networks (SNNs) provide an alternative computational model to process information and make decisions. This biologically plausible model has the advantage of low latency and energy efficiency. Recent work using SNNs for autonomous driving mostly focused on simple tasks like lane keeping in simplified simulation environments. This paper studies SNNs on photo-realistic driving scenes in the CARLA simulator, which is an important step toward using SNNs on real vehicles. The efficacy and generalizability of the method will be investigated.
Nothing Stands Still: A Spatiotemporal Benchmark on 3D Point Cloud Registration Under Large Geometric and Temporal Change
Venue: arXiv cs.CV 2025
Year: 2025

Building 3D geometric maps of man-made spaces is a well-established and active field that is fundamental to computer vision and robotics. However, considering the evolving nature of built environments, it is essential to question the capabilities of current mapping efforts in handling temporal changes. In addition, spatiotemporal mapping holds significant potential for achieving sustainability and circularity goals. Existing mapping approaches focus on small changes, such as object relocation or self-driving car operation; in all cases where the main structure of the scene remains fixed. Consequently, these approaches fail to address more radical changes in the structure of the built environment, such as geometry and topology. To this end, we introduce the Nothing Stands Still (NSS) benchmark, which focuses on the spatiotemporal registration of 3D scenes undergoing large spatial and temporal change, ultimately creating one coherent spatiotemporal map. Specifically, the benchmark involves registering two or more partial 3D point clouds (fragments) from the same scene but captured from different spatiotemporal views. In addition to the standard pairwise registration, we assess the multi-way registration of multiple fragments that belong to any temporal stage. As part of NSS, we introduce a dataset of 3D point clouds recurrently captured in large-scale building indoor environments that are under construction or renovation. The NSS benchmark presents three scenarios of increasing difficulty, to quantify the generalization ability of point cloud registration methods over space (within one building and across buildings) and time. We conduct extensive evaluations of state-of-the-art methods on NSS. The results demonstrate the necessity for novel methods specifically designed to handle large spatiotemporal changes. The homepage of our benchmark is at http://nothing-stands-still.com.
Neuro-Symbolic Integration Brings Causal and Reliable Reasoning Proofs
Venue: arXiv cs.AI 2025
Year: 2025

Two lines of approaches are adopted for complex reasoning with LLMs. One line of work prompts LLMs with various reasoning structures, while the structural outputs can be naturally regarded as intermediate reasoning steps. Another line of work adopt LLM-free declarative solvers to do the reasoning task, rendering higher reasoning accuracy but lacking interpretability due to the black-box nature of the solvers. Aiming to resolve the trade-off between answer accuracy and interpretability, we present a simple extension to the latter line of work. Specifically, we showcase that the intermediate search logs generated by Prolog interpreters can be accessed and interpreted into human-readable reasoning proofs. As long as LLMs correctly translate problem descriptions into Prolog representations, the corresponding reasoning proofs are ensured to be causal and reliable. On two logical reasoning and one arithmetic reasoning datasets, our framework obtains significant improvements in terms of both answer accuracy and reasoning proof accuracy. Our code is released at https://github.com/DAMO-NLP-SG/CaRing
Strategic Coordination of Drones via Short-term Distributed Optimization and Long-term Reinforcement Learning
Venue: arXiv cs.RO 2025
Year: 2025

This paper addresses the problem of autonomous task allocation by a swarm of autonomous, interactive drones in large-scale, dynamic spatio-temporal environments. When each drone independently determines navigation, sensing, and recharging options to choose from such that system-wide sensing requirements are met, the collective decision-making becomes an NP-hard decentralized combinatorial optimization problem. Existing solutions face significant limitations: distributed optimization methods such as collective learning often lack long-term adaptability, while centralized deep reinforcement learning (DRL) suffers from high computational complexity, scalability and privacy concerns. To overcome these challenges, we propose a novel hybrid optimization approach that combines long-term DRL with short-term collective learning. In this approach, each drone uses DRL methods to proactively determine high-level strategies, such as flight direction and recharging behavior, while leveraging collective learning to coordinate short-term sensing and navigation tasks with other drones in a decentralized manner. Extensive experiments using datasets derived from realistic urban mobility demonstrate that the proposed solution outperforms standalone state-of-the-art collective learning and DRL approaches by $27.83\%$ and $23.17\%$ respectively. Our findings highlight the complementary strengths of short-term and long-term decision-making, enabling energy-efficient, accurate, and sustainable traffic monitoring through swarms of drones.