pwc-archive/papers-with-abstracts huggingface dataset:
Update hydrological states or meteorological forcings? Comparing data assimilation methods for differentiable hydrologic models
Authors: Amirmoez Jamaat, Yalan Song, Farshid Rahmani, Jiangtao Liu, Kathryn Lawson, Chaopeng Shen
Date: 2025-02-23 00:00:00
Tasks: Data Integration, Physics-informed machine learning

Data assimilation (DA) enables hydrologic models to update their internal states using near-real-time observations for more accurate forecasts. With deep neural networks like long short-term memory (LSTM), using either lagged observations as inputs (called "data integration") or variational DA has shown success in improving forecasts. However, it is unclear which methods are performant or optimal for physics-informed machine learning ("differentiable") models, which represent only a small amount of physically-meaningful states while using deep networks to supply parameters or missing processes. Here we developed variational DA methods for differentiable models, including optimizing adjusters for just precipitation data, just model internal hydrological states, or both. Our results demonstrated that differentiable streamflow models using the CAMELS dataset can benefit strongly and equivalently from variational DA as LSTM, with one-day lead time median Nash-Sutcliffe efficiency (NSE) elevated from 0.75 to 0.82. The resulting forecast matched or outperformed LSTM with DA in the eastern, northwestern, and central Great Plains regions of the conterminous United States. Both precipitation and state adjusters were needed to achieve these results, with the latter being substantially more effective on its own, and the former adding moderate benefits for high flows. Our DA framework does not need systematic training data and could serve as a practical DA scheme for whole river networks.
A new framework for X-ray absorption spectroscopy data analysis based on machine learning: XASDAML
Authors: Xue Han, Haodong Yao, Fei Zhan, Xueqi Song, Junfang Zhao, Haifeng Zhao
Date: 2025-02-23 00:00:00

X-ray absorption spectroscopy (XAS) is a powerful technique to probe the electronic and structural properties of materials. With the rapid growth in both the volume and complexity of XAS datasets driven by advancements in synchrotron radiation facilities, there is an increasing demand for advanced computational tools capable of efficiently analyzing large-scale data. To address these needs, we introduce XASDAML,a flexible, machine learning based framework that integrates the entire data-processing workflow-including dataset construction for spectra and structural descriptors, data filtering, ML modeling, prediction, and model evaluation-into a unified platform. Additionally, it supports comprehensive statistical analysis, leveraging methods such as principal component analysis and clustering to reveal potential patterns and relationships within large datasets. Each module operates independently, allowing users to modify or upgrade modules in response to evolving research needs or technological advances. Moreover, the platform provides a user-friendly interface via Jupyter Notebook, making it accessible to researchers at varying levels of expertise. The versatility and effectiveness of XASDAML are exemplified by its application to a copper dataset, where it efficiently manages large and complex data, supports both supervised and unsupervised machine learning models, provides comprehensive statistics for structural descriptors, generates spectral plots, and accurately predicts coordination numbers and bond lengths. Furthermore, the platform streamlining the integration of XAS with machine learning and lowering the barriers to entry for new users.
Leveraging Large Language Models for Effective and Explainable Multi-Agent Credit Assignment
Authors: Kartik Nagpal, Dayi Dong, Jean-Baptiste Bouvier, Negar Mehr
Date: 2025-02-24 00:00:00
Tasks: Multi-agent Reinforcement Learning

Recent work, spanning from autonomous vehicle coordination to in-space assembly, has shown the importance of learning collaborative behavior for enabling robots to achieve shared goals. A common approach for learning this cooperative behavior is to utilize the centralized-training decentralized-execution paradigm. However, this approach also introduces a new challenge: how do we evaluate the contributions of each agent's actions to the overall success or failure of the team. This credit assignment problem has remained open, and has been extensively studied in the Multi-Agent Reinforcement Learning literature. In fact, humans manually inspecting agent behavior often generate better credit evaluations than existing methods. We combine this observation with recent works which show Large Language Models demonstrate human-level performance at many pattern recognition tasks. Our key idea is to reformulate credit assignment to the two pattern recognition problems of sequence improvement and attribution, which motivates our novel LLM-MCA method. Our approach utilizes a centralized LLM reward-critic which numerically decomposes the environment reward based on the individualized contribution of each agent in the scenario. We then update the agents' policy networks based on this feedback. We also propose an extension LLM-TACA where our LLM critic performs explicit task assignment by passing an intermediary goal directly to each agent policy in the scenario. Both our methods far outperform the state-of-the-art on a variety of benchmarks, including Level-Based Foraging, Robotic Warehouse, and our new Spaceworld benchmark which incorporates collision-related safety constraints. As an artifact of our methods, we generate large trajectory datasets with each timestep annotated with per-agent reward information, as sampled from our LLM critics.
MTVHunter: Smart Contracts Vulnerability Detection Based on Multi-Teacher Knowledge Translation
Authors: Guokai Sun, Yuan Zhuang, Shuo Zhang, Xiaoyu Feng, Zhenguang Liu, Liguo Zhang
Date: 2025-02-24 00:00:00
Tasks: Denoising, Vulnerability Detection

Smart contracts, closely intertwined with cryptocurrency transactions, have sparked widespread concerns about considerable financial losses of security issues. To counteract this, a variety of tools have been developed to identify vulnerability in smart contract. However, they fail to overcome two challenges at the same time when faced with smart contract bytecode: (i) strong interference caused by enormous non-relevant instructions; (ii) missing semantics of bytecode due to incomplete data and control flow dependencies. In this paper, we propose a multi-teacher based bytecode vulnerability detection method, namely \textbf{M}ulti-\textbf{T}eacher \textbf{V}ulnerability \textbf{Hunter} (\textbf{MTVHunter}), which delivers effective denoising and missing semantic to bytecode under multi-teacher guidance. Specifically, we first propose an instruction denoising teacher to eliminate noise interference by abstract vulnerability pattern and further reflect in contract embeddings. Secondly, we design a novel semantic complementary teacher with neuron distillation, which effectively extracts necessary semantic from source code to replenish the bytecode. Particularly, the proposed neuron distillation accelerate this semantic filling by turning the knowledge transition into a regression task. We conduct experiments on 229,178 real-world smart contracts that concerns four types of common vulnerabilities. Extensive experiments show MTVHunter achieves significantly performance gains over state-of-the-art approaches.
Active Learning for Conditional Inverse Design with Crystal Generation and Foundation Atomic Models
Authors: Zhuoyuan Li, Siyu Liu, Beilin Ye, David J. Srolovitz, Tongqi Wen
Date: 2025-02-24 00:00:00
Tasks: Active Learning

Artificial intelligence (AI) is transforming materials science, enabling both theoretical advancements and accelerated materials discovery. Recent progress in crystal generation models, which design crystal structures for targeted properties, and foundation atomic models (FAMs), which capture interatomic interactions across the periodic table, has significantly improved inverse materials design. However, an efficient integration of these two approaches remains an open challenge. Here, we present an active learning framework that combines crystal generation models and foundation atomic models to enhance the accuracy and efficiency of inverse design. As a case study, we employ Con-CDVAE to generate candidate crystal structures and MACE-MP-0 FAM as one of the high-throughput screeners for bulk modulus evaluation. Through iterative active learning, we demonstrate that Con-CDVAE progressively improves its accuracy in generating crystals with target properties, highlighting the effectiveness of a property-driven fine-tuning process. Our framework is general to accommodate different crystal generation and foundation atomic models, and establishes a scalable approach for AI-driven materials discovery. By bridging generative modeling with atomic-scale simulations, this work paves the way for more accurate and efficient inverse materials design.
Gabor-Enhanced Physics-Informed Neural Networks for Fast Simulations of Acoustic Wavefields
Authors: Mohammad Mahdi Abedi, David Pardo, Tariq Alkhalifah
Date: 2025-02-24 00:00:00

Physics-Informed Neural Networks (PINNs) have gained increasing attention for solving partial differential equations, including the Helmholtz equation, due to their flexibility and mesh-free formulation. However, their low-frequency bias limits their accuracy and convergence speed for high-frequency wavefield simulations. To alleviate these problems, we propose a simplified PINN framework that incorporates Gabor functions, designed to capture the oscillatory and localized nature of wavefields more effectively. Unlike previous attempts that rely on auxiliary networks to learn Gabor parameters, we redefine the network's task to map input coordinates to a custom Gabor coordinate system, simplifying the training process without increasing the number of trainable parameters compared to a simple PINN. We validate the proposed method across multiple velocity models, including the complex Marmousi and Overthrust models, and demonstrate its superior accuracy, faster convergence, and better robustness features compared to both traditional PINNs and earlier Gabor-based PINNs. Additionally, we propose an efficient integration of a Perfectly Matched Layer (PML) to enhance wavefield behavior near the boundaries. These results suggest that our approach offers an efficient and accurate alternative for scattered wavefield modeling and lays the groundwork for future improvements in PINN-based seismic applications.
Humanoid Whole-Body Locomotion on Narrow Terrain via Dynamic Balance and Reinforcement Learning
Authors: Weiji Xie, Chenjia Bai, Jiyuan Shi, Junkai Yang, Yunfei Ge, Weinan Zhang, Xuelong Li
Date: 2025-02-24 00:00:00
Tasks: Reinforcement Learning (RL)

Humans possess delicate dynamic balance mechanisms that enable them to maintain stability across diverse terrains and under extreme conditions. However, despite significant advances recently, existing locomotion algorithms for humanoid robots are still struggle to traverse extreme environments, especially in cases that lack external perception (e.g., vision or LiDAR). This is because current methods often rely on gait-based or perception-condition rewards, lacking effective mechanisms to handle unobservable obstacles and sudden balance loss. To address this challenge, we propose a novel whole-body locomotion algorithm based on dynamic balance and Reinforcement Learning (RL) that enables humanoid robots to traverse extreme terrains, particularly narrow pathways and unexpected obstacles, using only proprioception. Specifically, we introduce a dynamic balance mechanism by leveraging an extended measure of Zero-Moment Point (ZMP)-driven rewards and task-driven rewards in a whole-body actor-critic framework, aiming to achieve coordinated actions of the upper and lower limbs for robust locomotion. Experiments conducted on a full-sized Unitree H1-2 robot verify the ability of our method to maintain balance on extremely narrow terrains and under external disturbances, demonstrating its effectiveness in enhancing the robot's adaptability to complex environments. The videos are given at https://whole-body-loco.github.io.
Robust Federated Learning in Unreliable Wireless Networks: A Client Selection Approach
Authors: Yanmeng Wang, Wenkai Ji, Jian Zhou, Fu Xiao, Tsung-Hui Chang
Date: 2025-02-24 00:00:00
Tasks: Federated Learning, Scheduling

Federated learning (FL) has emerged as a promising distributed learning paradigm for training deep neural networks (DNNs) at the wireless edge, but its performance can be severely hindered by unreliable wireless transmission and inherent data heterogeneity among clients. Existing solutions primarily address these challenges by incorporating wireless resource optimization strategies, often focusing on uplink resource allocation across clients under the assumption of homogeneous client-server network standards. However, these approaches overlooked the fact that mobile clients may connect to the server via diverse network standards (e.g., 4G, 5G, Wi-Fi) with customized configurations, limiting the flexibility of server-side modifications and restricting applicability in real-world commercial networks. This paper presents a novel theoretical analysis about how transmission failures in unreliable networks distort the effective label distributions of local samples, causing deviations from the global data distribution and introducing convergence bias in FL. Our analysis reveals that a carefully designed client selection strategy can mitigate biases induced by network unreliability and data heterogeneity. Motivated by this insight, we propose FedCote, a client selection approach that optimizes client selection probabilities without relying on wireless resource scheduling. Experimental results demonstrate the robustness of FedCote in DNN-based classification tasks under unreliable networks with frequent transmission failures.
Unveiling ECC Vulnerabilities: LSTM Networks for Operation Recognition in Side-Channel Attacks
Authors: Alberto Battistello, Guido Bertoni, Michele Corrias, Lorenzo Nava, Davide Rusconi, Matteo Zoia, Fabio Pierazzi, Andrea Lanzi
Date: 2025-02-24 00:00:00
Tasks: Action Detection, Activity Detection

We propose a novel approach for performing side-channel attacks on elliptic curve cryptography. Unlike previous approaches and inspired by the ``activity detection'' literature, we adopt a long-short-term memory (LSTM) neural network to analyze a power trace and identify patterns of operation in the scalar multiplication algorithm performed during an ECDSA signature, that allows us to recover bits of the ephemeral key, and thus retrieve the signer's private key. Our approach is based on the fact that modular reductions are conditionally performed by micro-ecc and depend on key bits. We evaluated the feasibility and reproducibility of our attack through experiments in both simulated and real implementations. We demonstrate the effectiveness of our attack by implementing it on a real target device, an STM32F415 with the micro-ecc library, and successfully compromise it. Furthermore, we show that current countermeasures, specifically the coordinate randomization technique, are not sufficient to protect against side channels. Finally, we suggest other approaches that may be implemented to thwart our attack.
An Explainable AI Model for Binary LJ Fluids
Authors: Israrul H Hashmi, Rahul Karmakar, Marripelli Maniteja, Kumar Ayush, Tarak K. Patra
Date: 2025-02-24 00:00:00

Lennard-Jones (LJ) fluids serve as an important theoretical framework for understanding molecular interactions. Binary LJ fluids, where two distinct species of particles interact based on the LJ potential, exhibit rich phase behavior and provide valuable insights of complex fluid mixtures. Here we report the construction and utility of an artificial intelligence (AI) model for binary LJ fluids, focusing on their effectiveness in predicting radial distribution functions (RDFs) across a range of conditions. The RDFs of a binary mixture with varying compositions and temperatures are collected from molecular dynamics (MD) simulations to establish and validate the AI model. In this AI pipeline, RDFs are discretized in order to reduce the output dimension of the model. This, in turn, improves the efficacy, and reduce the complexity of an AI RDF model. The model is shown to predict RDFs for many unknown mixtures very accurately, especially outside the training temperature range. Our analysis suggests that the particle size ratio has a higher order impact on the microstructure of a binary mixture. We also highlight the areas where the fidelity of the AI model is low when encountering new regimes with different underlying physics.
A Concise Lyapunov Analysis of Nesterov's Accelerated Gradient Method
Authors: Jun Liu
Date: 2025-02-24 00:00:00

Convergence analysis of Nesterov's accelerated gradient method has attracted significant attention over the past decades. While extensive work has explored its theoretical properties and elucidated the intuition behind its acceleration, a simple and direct proof of its convergence rates is still lacking. We provide a concise Lyapunov analysis of the convergence rates of Nesterov's accelerated gradient method for both general convex and strongly convex functions.
Continuous Integration Practices in Machine Learning Projects: The Practitioners` Perspective
Authors: João Helis Bernardo, Daniel Alencar da Costa, Filipe Roseiro Cogo, Sérgio Queiróz de Medeiros, Uirá Kulesza
Date: 2025-02-24 00:00:00

Continuous Integration (CI) is a cornerstone of modern software development. However, while widely adopted in traditional software projects, applying CI practices to Machine Learning (ML) projects presents distinctive characteristics. For example, our previous work revealed that ML projects often experience longer build durations and lower test coverage rates compared to their non-ML counterparts. Building on these quantitative findings, this study surveys 155 practitioners from 47 ML projects to investigate the underlying reasons for these distinctive characteristics through a qualitative perspective. Practitioners highlighted eight key differences, including test complexity, infrastructure requirements, and build duration and stability. Common challenges mentioned by practitioners include higher project complexity, model training demands, extensive data handling, increased computational resource needs, and dependency management, all contributing to extended build durations. Furthermore, ML systems' non-deterministic nature, data dependencies, and computational constraints were identified as significant barriers to effective testing. The key takeaway from this study is that while foundational CI principles remain valuable, ML projects require tailored approaches to address their unique challenges. To bridge this gap, we propose a set of ML-specific CI practices, including tracking model performance metrics and prioritizing test execution within CI pipelines. Additionally, our findings highlight the importance of fostering interdisciplinary collaboration to strengthen the testing culture in ML projects. By bridging quantitative findings with practitioners' insights, this study provides a deeper understanding of the interplay between CI practices and the unique demands of ML projects, laying the groundwork for more efficient and robust CI strategies in this domain.
Looking Backward: Retrospective Backward Synthesis for Goal-Conditioned GFlowNets
Authors: Haoran He, Can Chang, Huazhe Xu, Ling Pan
Date: 2024-06-03 00:00:00

Generative Flow Networks (GFlowNets), a new family of probabilistic samplers, have demonstrated remarkable capabilities to generate diverse sets of high-reward candidates, in contrast to standard return maximization approaches (e.g., reinforcement learning) which often converge to a single optimal solution. Recent works have focused on developing goal-conditioned GFlowNets, which aim to train a single GFlowNet capable of achieving different outcomes as the task specifies. However, training such models is challenging due to extremely sparse rewards, particularly in high-dimensional problems. Moreover, previous methods suffer from the limited coverage of explored trajectories during training, which presents more pronounced challenges when only offline data is available. In this work, we propose a novel method called \textbf{R}etrospective \textbf{B}ackward \textbf{S}ynthesis (\textbf{RBS}) to address these critical problems. Specifically, RBS synthesizes new backward trajectories in goal-conditioned GFlowNets to enrich training trajectories with enhanced quality and diversity, thereby introducing copious learnable signals for effectively tackling the sparse reward problem. Extensive empirical results show that our method improves sample efficiency by a large margin and outperforms strong baselines on various standard evaluation benchmarks.
Simple Linear Neuron Boosting
Authors: Daniel Munoz
Date: 2025-02-03 00:00:00

Given a differentiable network architecture and loss function, we revisit optimizing the network's neurons in function space using Boosted Backpropagation (Grubb & Bagnell, 2010), in contrast to optimizing in parameter space. From this perspective, we reduce descent in the space of linear functions that optimizes the network's backpropagated-errors to a preconditioned gradient descent algorithm. We show that this preconditioned update rule is equivalent to reparameterizing the network to whiten each neuron's features, with the benefit that the normalization occurs outside of inference. In practice, we use this equivalence to construct an online estimator for approximating the preconditioner and we propose an online, matrix-free learning algorithm with adaptive step sizes. The algorithm is applicable whenever autodifferentiation is available, including convolutional networks and transformers, and it is simple to implement for both the local and distributed training settings. We demonstrate fast convergence both in terms of epochs and wall clock time on a variety of tasks and networks.
Near-Field Localization with Dynamic Metasurface Antennas at THz: A CRB Minimizing Approach
Authors: Ioannis Gavras, George C. Alexandropoulos
Date: 2025-02-23 00:00:00

The recent trend for extremely massive antenna arrays and high frequencies facilitates localization and sensing, offering increased angular and range resolution. In this letter, we focus on the emerging technology of Dynamic Metasurface Antennas (DMAs) and present a novel framework for the design of their analog beamforming weights, targeting high accuracy near-field localization at the THz frequency band. We derive the Cram\'{e}r-Rao Bound (CRB) for the estimation of the positions of multiple users with a DMA-based receiver, which is then utilized as the optimization objective for the receiver's discrete tunable states of its metamaterials. Leveraging the DMA structure, we reformulate the localization objective into a constrained Rayleigh quotient maximization problem, which is efficiently solved via two schemes: one based on projection and a greedy one. Our simulation results verify the validity of our near-field localization analysis, showcasing the effectiveness of the proposed near-field localization designs over the optimum exhaustive search solution and state-of-the-art schemes.
GRADIEND: Monosemantic Feature Learning within Neural Networks Applied to Gender Debiasing of Transformer Models
Authors: Jonathan Drechsel, Steffen Herbold
Date: 2025-02-03 00:00:00
Tasks: Decoder

AI systems frequently exhibit and amplify social biases, including gender bias, leading to harmful consequences in critical areas. This study introduces a novel encoder-decoder approach that leverages model gradients to learn a single monosemantic feature neuron encoding gender information. We show that our method can be used to debias transformer-based language models, while maintaining other capabilities. We demonstrate the effectiveness of our approach across multiple encoder-only based models and highlight its potential for broader applications.