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 Model-Based Reasoning


Multimodal Causal Reasoning for UAVObject Detection

Neural Information Processing Systems

Unmanned Aerial Vehicle (UAV) object detection faces significant challenges due to complex environmental conditions and different imaging conditions. These factors introduce significant changes in scale and appearance, particularly for small objects that occupy limited pixels and exhibit limited information, complicating detection tasks. To address these challenges, we propose a Multimodel Causal Reasoning framework based on YOLO backbone for UAVObject Detection (MCR-UOD). The key idea is to use the backdoor adjustment to discover the condition-invariant object representation for easy detection. Specifically, the YOLO backbone is first adjusted to incorporate the pre-trained vision-language model.


Orthogonal Discrepancy Kernels for Learning with Partial Physics

arXiv.org Machine Learning

We introduce a semi-parametric framework for nonlinear system identification, which decouples discrepancy functions from physics-based components. Orthogonal Gaussian process regression balances sparse parameter selection (the white box) with discrepancy learning (the black box) to produce interpretable models from incomplete physics.


Position: Biology is the Challenge Physics-Informed MLNeeds to Evolve

Neural Information Processing Systems

Physics-Informed Machine Learning (PIML) has successfully integrated mechanistic understanding into machine learning, particularly in domains governed by well-known physical laws. This success has motivated efforts to apply PIML to biology, a field rich in dynamical systems but shaped by different constraints. Biological modeling, however, presents unique challenges: multi-faceted and uncertain prior knowledge, heterogeneous and noisy data, partial observability, and complex, high-dimensional networks. In this position paper, we argue that these challenges should not be seen as obstacles to PIML, but as catalysts for its evolution. We propose Biology-Informed Machine Learning (BIML): a principled extension of PIML that retains its structural grounding while adapting to the practical realities of biology. Rather than replacing PIML, BIML retools its methods to operate under softer, probabilistic forms of prior knowledge. We outline four foundational pillars as a roadmap for this transition: uncertainty quantification, contextualization, constrained latent structure inference, and scalability. Foundation Models and Large Language Models will be key enablers, bridging human expertise with computational modeling. We conclude with concrete recommendations to build the BIML ecosystem and channel PIML-inspired innovation toward challenges of high scientific and societal relevance.


KAIROS: Scalable Model-Agnostic Data Valuation

Neural Information Processing Systems

Data valuation techniques quantify each training example's contribution to model performance, providing a principled basis for data cleaning, acquisition, and selection. Existing valuation methods remain inadequate: model-based techniques depend on a single fitted model and inherit its biases, while algorithm-based approaches like Data Shapley scale poorly due to their need to train multiple models. Recent work has proposed model-agnostic alternatives based on Wasserstein distance between the training set and a clean reference set, but exact computation is expensive and approximations often misrank examples. We introduce KAIROS, a model-agnostic framework that values examples by their contribution to the Maximum Mean Discrepancy (MMD) between the training set and a clean reference distribution. Unlike Wasserstein methods, MMD admits a closed-form solution that requires no approximations and is scalable to large datasets. Additionally, KAIROS enables efficient online valuation: adding a new batch of m examples requires only O(mN)computation to update all scores, compared to O(N2)in prior work where N is the training set size. Empirical evaluations on noise, mislabeling, and poisoning benchmarks show that KAIROS consistently outperforms state-of-the-art baselines in both accuracy and runtime. On ImageNet, KAIROS achieves up to 15 speedup over the fastest baseline while maintaining superior data valuation quality. Our results demonstrate that model-agnostic methods can match or exceed model-based approaches in performance while scaling to large datasets.


KungfuBot: Physics-Based Humanoid Whole-Body Control for Learning Highly-Dynamic Skills

Neural Information Processing Systems

Humanoid robots are promising to acquire various skills by imitating human behaviors. However, existing algorithms are only capable of tracking smooth, low-speed human motions, even with delicate reward and curriculum design. This paper presents a physics-based humanoid control framework, aiming to master highly-dynamic human behaviors such as Kungfu and dancing through multisteps motion processing and adaptive motion tracking. For motion processing, we design a pipeline to extract, filter out, correct, and retarget motions, while ensuring compliance with physical constraints to the maximum extent. For motion imitation, we formulate a bi-level optimization problem to dynamically adjust the tracking accuracy tolerance based on the current tracking error, creating an adaptive curriculum mechanism. We further construct an asymmetric actor-critic framework for policy training. In experiments, we train whole-body control policies to imitate a set of highly-dynamic motions. Our method achieves significantly lower tracking errors than existing approaches and is successfully deployed on the Unitree G1 robot, demonstrating stable and expressive behaviors. The project page is https://kungfu-bot.github.io.


F-Adapter: Frequency-Adaptive Parameter-Efficient Fine-Tuning in Scientific Machine Learning

Neural Information Processing Systems

Parameter-efficient fine-tuning (PEFT) powerful pre-trained models for complex downstream tasks has proven effective in vision and language processing, yet this paradigm remains unexplored in scientific machine learning, where the objective is to model complex physical systems. We conduct the first systematic study of PEFT for pre-trained Large Operator Models (LOMs) obtained by scaling variants of Fourier Neural Operator. We observe that the widely used Low-Rank Adaptation (LoRA) yields markedly poorer performance on LOMs than Adapter tuning. We further theoretically establish that stacked LoRA incurs a depth-amplified lower bound on approximation error within Fourier layers, whereas adapters retain universal approximation capacity and, by concentrating parameters on energy-dominant low-frequency modes, attain exponentially decaying error with bottleneck width in the Fourier domain. Motivated by the robust empirical gains of adapters and by our theoretical characterization of PDE solutions as spectrally sparse, we introduce Frequency-Adaptive Adapter (F-Adapter). F-Adapter allocates adapter capacity based on spectral complexity, assigning higher-dimension modules to low-frequency components and lower-dimension modules to high-frequency components. Our F-Adapters establish state-of-the-art results on multiple challenging 3D Navier-Stokes benchmarks, markedly enhancing both generalization and spectral fidelity over LoRA and other PEFT techniques commonly used in LLMs. To the best of our knowledge, this work is the first to explore PEFT for scientific machine-learning and establishes F-Adapter as an effective paradigm for this domain. The code will be made publicly available upon acceptance.


KAIROS: Scalable Model-Agnostic Data Valuation

Neural Information Processing Systems

Data valuation techniques quantify each training example's contribution to model performance, providing a principled basis for data cleaning, acquisition, and selection. Existing valuation methods remain inadequate: \emph{model-based} techniques depend on a single fitted model and inherit its biases, while \emph{algorithm-based} approaches like Data Shapley scale poorly due to their need to train multiple models. Recent work has proposed model-agnostic alternatives based on Wasserstein distance between the training set and a clean reference set, but exact computation is expensive and approximations often misrank examples. We introduce KAIROS, a model-agnostic framework that values examples by their contribution to the Maximum Mean Discrepancy (MMD) between the training set and a clean reference distribution. Unlike Wasserstein methods, MMD admits a closed-form solution that requires no approximations and is scalable to large datasets. Additionally, KAIROS enables efficient online valuation: adding a new batch of $m$ examples requires only $O(mN)$ computation to update all scores, compared to $O(N^2)$ in prior work where $N$ is the training set size. Empirical evaluations on noise, mislabeling, and poisoning benchmarks show that KAIROS consistently outperforms state-of-the-art baselines in both accuracy and runtime. On ImageNet, KAIROS achieves up to 15 $\times$ speedup over the fastest baseline while maintaining superior data valuation quality. Our results demonstrate that model-agnostic methods can match or exceed model-based approaches in performance while scaling to large datasets.


PINN Balls: Scaling Second-Order Methods for PINNs with Domain Decomposition and Adaptive Sampling

Neural Information Processing Systems

Recent advances in Scientific Machine Learning have shown that second-order methods can enhance the training of Physics-Informed Neural Networks (PINNs), making them a suitable alternative to traditional numerical methods for Partial Differential Equations (PDEs). However, second-order methods induce large memory requirements, making them scale poorly with the model size. In this paper, we define a local Mixture of Experts (MoE) combining the parameter-efficiency of ensemble models and sparse coding to enable the use of second-order training. Our model -- PINN Balls -- also features a fully learnable domain decomposition structure, achieved through the use of Adversarial Adaptive Sampling (AAS), which adapts the DD to the PDE and its domain. PINN Balls achieves better accuracy than the state-of-the-art in scientific machine learning, while maintaining invaluable scalability properties and drawing from a sound theoretical background.


A PAC-Bayesian View of Generalisation for Physics-Informed Machine Learning

arXiv.org Machine Learning

Physics-informed machine learning (PIML) integrates mechanistic knowledge, typically in the form of partial differential equations (PDE), into data-driven models. Despite strong empirical performance, its statistical generalisation properties remain poorly understood, particularly in the regression setting with unbounded losses. Existing analyses rely on approximation or stability arguments and do not fully capture how physical structure influences generalisation from finite data. In this work, we develop a PAC-Bayesian framework for PIML that provides high-probability generalisation guarantees in the presence of unbounded losses. We adopt a multi-task perspective that jointly treats data fidelity, PDE residuals, initial and boundary conditions, avoiding the looseness induced by standard union-bound approaches. Our analysis leverages the structure of physics-informed objectives to derive novel bounds where the complexity scales with input-gradient norms of the losses, revealing a direct link between physical regularity and generalisation. We instantiate this framework under Sobolev and Poincaré-type assumptions, yielding two classes of bounds that trade off statistical complexity and smoothness in different regimes. Building on these results, we propose a self-bounding-aware learning algorithm that directly optimises tractable surrogates of the derived bounds, along with a practical procedure to estimate the associated constants in realistic settings. Empirical evaluations on standard PDE benchmarks demonstrate that our bounds are non-vacuous, significantly tighter than union-bound baselines, and can be effectively minimised during training. Overall, our results provide a principled statistical foundation for the generalisation of physics-informed models.


ISAAC: Auditing Causal Reasoning in Deep Models for Drug-Target Interaction

arXiv.org Machine Learning

Deep learning models for drug--target interaction (DTI) prediction often achieve strong benchmark performance without necessarily relying on mechanistically meaningful molecular features, a limitation that standard accuracy-based evaluation cannot detect. We introduce ISAAC (Intervention-based Structural Auditing Approach for Causal Reasoning), a post-hoc framework that evaluates prior-relative structural sensitivity by probing frozen models through matched mechanistic and spurious input-level interventions, independently of predictive accuracy. Applied to three sequence-based DTI architectures on the Davis benchmark, ISAAC reveals approximately 25\% relative differences in reasoning scores across models with comparable AUROC (within around 3\%), stable across training and intervention seeds and two distinct perturbation operators. These discrepancies, undetectable under conventional accuracy metrics, motivate the use of post-hoc structural auditing as a complement to standard performance evaluation in scientific machine learning for molecular modeling.