pwc-archive/papers-with-abstracts huggingface dataset:
Constrained belief updates explain geometric structures in transformer representations
Authors: Mateusz Piotrowski, Paul M. Riechers, Daniel Filan, Adam S. Shai
Date: 2025-02-04 00:00:00
Tasks: Bayesian Inference, Prediction

What computational structures emerge in transformers trained on next-token prediction? In this work, we provide evidence that transformers implement constrained Bayesian belief updating -- a parallelized version of partial Bayesian inference shaped by architectural constraints. To do this, we integrate the model-agnostic theory of optimal prediction with mechanistic interpretability to analyze transformers trained on a tractable family of hidden Markov models that generate rich geometric patterns in neural activations. We find that attention heads carry out an algorithm with a natural interpretation in the probability simplex, and create representations with distinctive geometric structure. We show how both the algorithmic behavior and the underlying geometry of these representations can be theoretically predicted in detail -- including the attention pattern, OV-vectors, and embedding vectors -- by modifying the equations for optimal future token predictions to account for the architectural constraints of attention. Our approach provides a principled lens on how gradient descent resolves the tension between optimal prediction and architectural design.
MPIC: Position-Independent Multimodal Context Caching System for Efficient MLLM Serving
Authors: Shiju Zhao, Junhao Hu, Rongxiao Huang, Jiaqi Zheng, Guihai Chen
Date: 2025-02-04 00:00:00
Tasks: Language Modeling, Language Modelling, Large Language Model, Multimodal Large Language Model, Position, Retrieval-augmented Generation

The context caching technique is employed to accelerate the Multimodal Large Language Model (MLLM) inference by prevailing serving platforms currently. However, this approach merely reuses the Key-Value (KV) cache of the initial sequence of prompt, resulting in full KV cache recomputation even if the prefix differs slightly. This becomes particularly inefficient in the context of interleaved text and images, as well as multimodal retrieval-augmented generation. This paper proposes position-independent caching as a more effective approach for multimodal information management. We have designed and implemented a caching system, named MPIC, to address both system-level and algorithm-level challenges. MPIC stores the KV cache on local or remote disks when receiving multimodal data, and calculates and loads the KV cache in parallel during inference. To mitigate accuracy degradation, we have incorporated integrated reuse and recompute mechanisms within the system. The experimental results demonstrate that MPIC can achieve up to 54% reduction in response time compared to existing context caching systems, while maintaining negligible or no accuracy loss.
T-SCEND: Test-time Scalable MCTS-enhanced Diffusion Model
Authors: Tao Zhang, Jia-Shu Pan, Ruiqi Feng, Tailin Wu
Date: 2025-02-04 00:00:00
Tasks: Contrastive Learning, Denoising

We introduce Test-time Scalable MCTS-enhanced Diffusion Model (T-SCEND), a novel framework that significantly improves diffusion model's reasoning capabilities with better energy-based training and scaling up test-time computation. We first show that na\"ively scaling up inference budget for diffusion models yields marginal gain. To address this, the training of T-SCEND consists of a novel linear-regression negative contrastive learning objective to improve the performance-energy consistency of the energy landscape, and a KL regularization to reduce adversarial sampling. During inference, T-SCEND integrates the denoising process with a novel hybrid Monte Carlo Tree Search (hMCTS), which sequentially performs best-of-N random search and MCTS as denoising proceeds. On challenging reasoning tasks of Maze and Sudoku, we demonstrate the effectiveness of T-SCEND's training objective and scalable inference method. In particular, trained with Maze sizes of up to $6\times6$, our T-SCEND solves $88\%$ of Maze problems with much larger sizes of $15\times15$, while standard diffusion completely fails.Code to reproduce the experiments can be found at https://github.com/AI4Science-WestlakeU/t_scend.
Concept-Aware Latent and Explicit Knowledge Integration for Enhanced Cognitive Diagnosis
Authors: Yawen Chen, Jiande Sun, Jing Li, Huaxiang Zhang
Date: 2025-02-04 00:00:00
Tasks: cognitive diagnosis, Diagnostic

Cognitive diagnosis can infer the students' mastery of specific knowledge concepts based on historical response logs. However, the existing cognitive diagnostic models (CDMs) represent students' proficiency via a unidimensional perspective, which can't assess the students' mastery on each knowledge concept comprehensively. Moreover, the Q-matrix binarizes the relationship between exercises and knowledge concepts, and it can't represent the latent relationship between exercises and knowledge concepts. Especially, when the granularity of knowledge attributes refines increasingly, the Q-matrix becomes incomplete correspondingly and the sparse binary representation (0/1) fails to capture the intricate relationships among knowledge concepts. To address these issues, we propose a Concept-aware Latent and Explicit Knowledge Integration model for cognitive diagnosis (CLEKI-CD). Specifically, a multidimensional vector is constructed according to the students' mastery and exercise difficulty for each knowledge concept from multiple perspectives, which enhances the representation capabilities of the model. Moreover, a latent Q-matrix is generated by our proposed attention-based knowledge aggregation method, and it can uncover the coverage degree of exercises over latent knowledge. The latent Q-matrix can supplement the sparse explicit Q-matrix with the inherent relationships among knowledge concepts, and mitigate the knowledge coverage problem. Furthermore, we employ a combined cognitive diagnosis layer to integrate both latent and explicit knowledge, further enhancing cognitive diagnosis performance. Extensive experiments on real-world datasets demonstrate that CLEKI-CD outperforms the state-of-the-art models. The proposed CLEKI-CD is promising in practical applications in the field of intelligent education, as it exhibits good interpretability with diagnostic results.
Generative Kernel Spectral Clustering
Authors: David Winant, Sonny Achten, Johan A. K. Suykens
Date: 2025-02-04 00:00:00
Tasks: Clustering

Modern clustering approaches often trade interpretability for performance, particularly in deep learning-based methods. We present Generative Kernel Spectral Clustering (GenKSC), a novel model combining kernel spectral clustering with generative modeling to produce both well-defined clusters and interpretable representations. By augmenting weighted variance maximization with reconstruction and clustering losses, our model creates an explorable latent space where cluster characteristics can be visualized through traversals along cluster directions. Results on MNIST and FashionMNIST datasets demonstrate the model's ability to learn meaningful cluster representations.
deCIFer: Crystal Structure Prediction from Powder Diffraction Data using Autoregressive Language Models
Authors: Frederik Lizak Johansen, Ulrik Friis-Jensen, Erik Bjørnager Dam, Kirsten Marie Ørnsbjerg Jensen, Rocío Mercado, Raghavendra Selvan
Date: 2025-02-04 00:00:00

Novel materials drive progress across applications from energy storage to electronics. Automated characterization of material structures with machine learning methods offers a promising strategy for accelerating this key step in material design. In this work, we introduce an autoregressive language model that performs crystal structure prediction (CSP) from powder diffraction data. The presented model, deCIFer, generates crystal structures in the widely used Crystallographic Information File (CIF) format and can be conditioned on powder X-ray diffraction (PXRD) data. Unlike earlier works that primarily rely on high-level descriptors like composition, deCIFer performs CSP from diffraction data. We train deCIFer on nearly 2.3M unique crystal structures and validate on diverse sets of PXRD patterns for characterizing challenging inorganic crystal systems. Qualitative and quantitative assessments using the residual weighted profile and Wasserstein distance show that deCIFer produces structures that more accurately match the target diffraction data when conditioned, compared to the unconditioned case. Notably, deCIFer can achieve a 94% match rate on unseen data. deCIFer bridges experimental diffraction data with computational CSP, lending itself as a powerful tool for crystal structure characterization and accelerating materials discovery.
Multi-level Supervised Contrastive Learning
Authors: Naghmeh Ghanooni, Barbod Pajoum, Harshit Rawal, Sophie Fellenz, Vo Nguyen Le Duy, Marius Kloft
Date: 2025-02-04 00:00:00
Tasks: Contrastive Learning, Representation Learning

Contrastive learning is a well-established paradigm in representation learning. The standard framework of contrastive learning minimizes the distance between "similar" instances and maximizes the distance between dissimilar ones in the projection space, disregarding the various aspects of similarity that can exist between two samples. Current methods rely on a single projection head, which fails to capture the full complexity of different aspects of a sample, leading to suboptimal performance, especially in scenarios with limited training data. In this paper, we present a novel supervised contrastive learning method in a unified framework called multilevel contrastive learning (MLCL), that can be applied to both multi-label and hierarchical classification tasks. The key strength of the proposed method is the ability to capture similarities between samples across different labels and/or hierarchies using multiple projection heads. Extensive experiments on text and image datasets demonstrate that the proposed approach outperforms state-of-the-art contrastive learning methods
From Uncertain to Safe: Conformal Fine-Tuning of Diffusion Models for Safe PDE Control
Authors: Peiyan Hu, Xiaowei Qian, Wenhao Deng, Rui Wang, Haodong Feng, Ruiqi Feng, Tao Zhang, Long Wei, Yue Wang, Zhi-Ming Ma, Tailin Wu
Date: 2025-02-04 00:00:00
Tasks: Conformal Prediction, Uncertainty Quantification

The application of deep learning for partial differential equation (PDE)-constrained control is gaining increasing attention. However, existing methods rarely consider safety requirements crucial in real-world applications. To address this limitation, we propose Safe Diffusion Models for PDE Control (SafeDiffCon), which introduce the uncertainty quantile as model uncertainty quantification to achieve optimal control under safety constraints through both post-training and inference phases. Firstly, our approach post-trains a pre-trained diffusion model to generate control sequences that better satisfy safety constraints while achieving improved control objectives via a reweighted diffusion loss, which incorporates the uncertainty quantile estimated using conformal prediction. Secondly, during inference, the diffusion model dynamically adjusts both its generation process and parameters through iterative guidance and fine-tuning, conditioned on control targets while simultaneously integrating the estimated uncertainty quantile. We evaluate SafeDiffCon on three control tasks: 1D Burgers' equation, 2D incompressible fluid, and controlled nuclear fusion problem. Results demonstrate that SafeDiffCon is the only method that satisfies all safety constraints, whereas other classical and deep learning baselines fail. Furthermore, while adhering to safety constraints, SafeDiffCon achieves the best control performance. The code can be found at https://github.com/AI4Science-WestlakeU/safediffcon.
On the Expressivity of Selective State-Space Layers: A Multivariate Polynomial Approach
Authors: Edo Cohen-Karlik, Itamar Zimerman, Liane Galanti, Ido Atad, Amir Globerson, Lior Wolf
Date: 2025-02-04 00:00:00
Tasks: Mamba

Recent advances in efficient sequence modeling have introduced selective state-space layers, a key component of the Mamba architecture, which have demonstrated remarkable success in a wide range of NLP and vision tasks. While Mamba's empirical performance has matched or surpassed SoTA transformers on such diverse benchmarks, the theoretical foundations underlying its powerful representational capabilities remain less explored. In this work, we investigate the expressivity of selective state-space layers using multivariate polynomials, and prove that they surpass linear transformers in expressiveness. Consequently, our findings reveal that Mamba offers superior representational power over linear attention-based models for long sequences, while not sacrificing their generalization. Our theoretical insights are validated by a comprehensive set of empirical experiments on various datasets.
Density Ratio Estimation with Conditional Probability Paths
Authors: Hanlin Yu, Arto Klami, Aapo Hyvärinen, Anna Korba, Omar Chehab
Date: 2025-02-04 00:00:00
Tasks: Density Ratio Estimation

Density ratio estimation in high dimensions can be reframed as integrating a certain quantity, the time score, over probability paths which interpolate between the two densities. In practice, the time score has to be estimated based on samples from the two densities. However, existing methods for this problem remain computationally expensive and can yield inaccurate estimates. Inspired by recent advances in generative modeling, we introduce a novel framework for time score estimation, based on a conditioning variable. Choosing the conditioning variable judiciously enables a closed-form objective function. We demonstrate that, compared to previous approaches, our approach results in faster learning of the time score and competitive or better estimation accuracies of the density ratio on challenging tasks. Furthermore, we establish theoretical guarantees on the error of the estimated density ratio.
DIME:Diffusion-Based Maximum Entropy Reinforcement Learning
Authors: Onur Celik, Zechu Li, Denis Blessing, Ge Li, Daniel Palanicek, Jan Peters, Georgia Chalvatzaki, Gerhard Neumann
Date: 2025-02-04 00:00:00
Tasks: reinforcement-learning, Reinforcement Learning

Maximum entropy reinforcement learning (MaxEnt-RL) has become the standard approach to RL due to its beneficial exploration properties. Traditionally, policies are parameterized using Gaussian distributions, which significantly limits their representational capacity. Diffusion-based policies offer a more expressive alternative, yet integrating them into MaxEnt-RL poses challenges--primarily due to the intractability of computing their marginal entropy. To overcome this, we propose Diffusion-Based Maximum Entropy RL (DIME). DIME leverages recent advances in approximate inference with diffusion models to derive a lower bound on the maximum entropy objective. Additionally, we propose a policy iteration scheme that provably converges to the optimal diffusion policy. Our method enables the use of expressive diffusion-based policies while retaining the principled exploration benefits of MaxEnt-RL, significantly outperforming other diffusion-based methods on challenging high-dimensional control benchmarks. It is also competitive with state-of-the-art non-diffusion based RL methods while requiring fewer algorithmic design choices and smaller update-to-data ratios, reducing computational complexity.
Optimal Subspace Inference for the Laplace Approximation of Bayesian Neural Networks
Authors: Josua Faller, Jörg Martin
Date: 2025-02-04 00:00:00
Tasks: Bayesian Inference, Uncertainty Quantification

Subspace inference for neural networks assumes that a subspace of their parameter space suffices to produce a reliable uncertainty quantification. In this work, we mathematically derive the optimal subspace model to a Bayesian inference scenario based on the Laplace approximation. We demonstrate empirically that, in the optimal case, often a fraction of parameters less than 1% is sufficient to obtain a reliable estimate of the full Laplace approximation. Since the optimal solution is derived, we can evaluate all other subspace models against a baseline. In addition, we give an approximation of our method that is applicable to larger problem settings, in which the optimal solution is not computable, and compare it to existing subspace models from the literature. In general, our approximation scheme outperforms previous work. Furthermore, we present a metric to qualitatively compare different subspace models even if the exact Laplace approximation is unknown.
Exploring the Feasibility of AI-Assisted Spine MRI Protocol Optimization Using DICOM Image Metadata
Authors: Alice Vian, Diego Andre Eifer, Mauricio Anes, Guilherme Ribeiro Garcia, Mariana Recamonde-Mendoza
Date: 2025-02-04 00:00:00
Tasks: Attribute, Binary Classification, Diagnostic

Artificial intelligence (AI) is increasingly being utilized to optimize magnetic resonance imaging (MRI) protocols. Given that image details are critical for diagnostic accuracy, optimizing MRI acquisition protocols is essential for enhancing image quality. While medical physicists are responsible for this optimization, the variability in equipment usage and the wide range of MRI protocols in clinical settings pose significant challenges. This study aims to validate the application of AI in optimizing MRI protocols using dynamic data from clinical practice, specifically DICOM metadata. To achieve this, four MRI spine exam databases were created, with the target attribute being the binary classification of image quality (good or bad). Five AI models were trained to identify trends in acquisition parameters that influence image quality, grounded in MRI theory. These trends were analyzed using SHAP graphs. The models achieved F1 performance ranging from 77% to 93% for datasets containing 292 or more instances, with the observed trends aligning with MRI theory. The models effectively reflected the practical realities of clinical MRI settings, offering a valuable tool for medical physicists in quality control tasks. In conclusion, AI has demonstrated its potential to optimize MRI protocols, supporting medical physicists in improving image quality and enhancing the efficiency of quality control in clinical practice.
Transolver++: An Accurate Neural Solver for PDEs on Million-Scale Geometries
Authors: Huakun Luo, Haixu Wu, Hang Zhou, Lanxiang Xing, Yichen Di, Jianmin Wang, Mingsheng Long
Date: 2025-02-04 00:00:00
Tasks: GPU

Although deep models have been widely explored in solving partial differential equations (PDEs), previous works are primarily limited to data only with up to tens of thousands of mesh points, far from the million-point scale required by industrial simulations that involve complex geometries. In the spirit of advancing neural PDE solvers to real industrial applications, we present Transolver++, a highly parallel and efficient neural solver that can accurately solve PDEs on million-scale geometries. Building upon previous advancements in solving PDEs by learning physical states via Transolver, Transolver++ is further equipped with an extremely optimized parallelism framework and a local adaptive mechanism to efficiently capture eidetic physical states from massive mesh points, successfully tackling the thorny challenges in computation and physics learning when scaling up input mesh size. Transolver++ increases the single-GPU input capacity to million-scale points for the first time and is capable of continuously scaling input size in linear complexity by increasing GPUs. Experimentally, Transolver++ yields 13% relative promotion across six standard PDE benchmarks and achieves over 20% performance gain in million-scale high-fidelity industrial simulations, whose sizes are 100$\times$ larger than previous benchmarks, covering car and 3D aircraft designs.
Towards Fast Graph Generation via Autoregressive Noisy Filtration Modeling
Authors: Markus Krimmel, Jenna Wiens, Karsten Borgwardt, Dexiong Chen
Date: 2025-02-04 00:00:00
Tasks: Graph Generation, Topological Data Analysis

Graph generative models often face a critical trade-off between learning complex distributions and achieving fast generation speed. We introduce Autoregressive Noisy Filtration Modeling (ANFM), a novel approach that addresses both challenges. ANFM leverages filtration, a concept from topological data analysis, to transform graphs into short sequences of monotonically increasing subgraphs. This formulation extends the sequence families used in previous autoregressive models. To learn from these sequences, we propose a novel autoregressive graph mixer model. Our experiments suggest that exposure bias might represent a substantial hurdle in autoregressive graph generation and we introduce two mitigation strategies to address it: noise augmentation and a reinforcement learning approach. Incorporating these techniques leads to substantial performance gains, making ANFM competitive with state-of-the-art diffusion models across diverse synthetic and real-world datasets. Notably, ANFM produces remarkably short sequences, achieving a 100-fold speedup in generation time compared to diffusion models. This work marks a significant step toward high-throughput graph generation.
CVKAN: Complex-Valued Kolmogorov-Arnold Networks
Authors: Matthias Wolff, Florian Eilers, Xiaoyi Jiang
Date: 2025-02-04 00:00:00
Tasks: Kolmogorov-Arnold Networks

In this work we propose CKAN, a complex-valued KAN, to join the intrinsic interpretability of KANs and the advantages of Complex-Valued Neural Networks (CVNNs). We show how to transfer a KAN and the necessary associated mechanisms into the complex domain. To confirm that CKAN meets expectations we conduct experiments on symbolic complex-valued function fitting and physically meaningful formulae as well as on a more realistic dataset from knot theory. Our proposed CKAN is more stable and performs on par or better than real-valued KANs while requiring less parameters and a shallower network architecture, making it more explainable.
mPOLICE: Provable Enforcement of Multi-Region Affine Constraints in Deep Neural Networks
Authors: Mohammadmehdi Ataei, Hyunmin Cheong, Adrian Butscher
Date: 2025-02-04 00:00:00

Deep neural networks are increasingly employed in fields such as climate modeling, robotics, and industrial control, where strict output constraints must be upheld. Although prior methods like the POLICE algorithm can enforce affine constraints in a single convex region by adjusting network parameters, they struggle with multiple disjoint regions, often leading to conflicts or unintended affine extensions. We present mPOLICE, a new method that extends POLICE to handle constraints imposed on multiple regions. mPOLICE assigns a distinct activation pattern to each constrained region, preserving exact affine behavior locally while avoiding overreach into other parts of the input domain. We formulate a layer-wise optimization problem that adjusts both the weights and biases to assign unique activation patterns to each convex region, ensuring that constraints are met without conflicts, while maintaining the continuity and smoothness of the learned function. Our experiments show the enforcement of multi-region constraints for multiple scenarios, including regression and classification, function approximation, and non-convex regions through approximation. Notably, mPOLICE adds zero inference overhead and minimal training overhead.