Authors: Gabriel Bo, Marc Bernardino, Justin Gu
Abstract: We explore the potential of integrating learnable and interpretable modules--specifically Kolmogorov-Arnold Networks (KAN) and graph-based representations--within a pre-trained GPT-2 model to enhance multi-task learning accuracy. Motivated by the recent surge in using KAN and graph attention (GAT) architectures in chain-of-thought (CoT) models and debates over their benefits compared to simpler architectures like MLPs, we begin by enhancing a standard self-attention transformer using Low-Rank Adaptation (LoRA), fine-tuning hyperparameters, and incorporating L2 regularization. This approach yields significant improvements. To further boost interpretability and richer representations, we develop two variants that attempt to improve the standard KAN and GAT: Graph LoRA and Hybrid-KAN LoRA (Learnable GPT). However, systematic evaluations reveal that neither variant outperforms the optimized LoRA-enhanced transformer, which achieves 55.249% accuracy on the SST test set, 99.18% on the CFIMDB dev set, and 89.9% paraphrase detection test accuracy. On sonnet generation, we get a CHRF score of 42.097. These findings highlight that efficient parameter adaptation via LoRA remains the most effective strategy for our tasks: sentiment analysis, paraphrase detection, and sonnet generation.
Authors: Lihong Zhang, Yue Li
Abstract: Federated learning (FL) enables collaborative model training across organizations without sharing raw data, addressing crucial privacy concerns in healthcare natural language processing (NLP). However, training large language models (LLMs) in federated settings faces significant challenges, including communication overhead and data heterogeneity. We propose Layer-Skipping Federated Learning, where only selected layers of a pre-trained LLM are fine-tuned across clients while others remain frozen. Applied to LLaMA 3.2-1B, our approach reduces communication costs by approximately 70% while maintaining performance within 2% of centralized training. We evaluate our method on clinical NER and classification tasks using i2b2 and MIMIC-III datasets. Our experiments demonstrate that Layer-Skipping FL outperforms competitive baselines, handles non-IID clinical data distributions effectively, and shows robustness when combined with differential privacy. This approach represents a practical solution for privacy-preserving collaborative learning in healthcare NLP.
Authors: Lili Zhao, Qi Liu, Wei Chen, Liyi Chen, Ruijun Sun, Min Hou, Yang Wang, Shijin Wang
Abstract: Empirical Risk Minimization (ERM) models often rely on spurious correlations between features and labels during the learning process, leading to shortcut learning behavior that undermines robustness generalization performance. Current research mainly targets identifying or mitigating a single shortcut; however, in real-world scenarios, cues within the data are diverse and unknown. In empirical studies, we reveal that the models rely to varying extents on different shortcuts. Compared to weak shortcuts, models depend more heavily on strong shortcuts, resulting in their poor generalization ability. To address these challenges, we propose MiMu, a novel method integrated with Transformer-based ERMs designed to Mitigate Multiple shortcut learning behavior, which incorporates self-calibration strategy and self-improvement strategy. In the source model, we preliminarily propose the self-calibration strategy to prevent the model from relying on shortcuts and make overconfident predictions. Then, we further design self-improvement strategy in target model to reduce the reliance on multiple shortcuts. The random mask strategy involves randomly masking partial attention positions to diversify the focus of target model other than concentrating on a fixed region. Meanwhile, the adaptive attention alignment module facilitates the alignment of attention weights to the calibrated source model, without the need for post-hoc attention maps or supervision. Finally, extensive experiments conducted on Natural Language Processing (NLP) and Computer Vision (CV) demonstrate the effectiveness of MiMu in improving robustness generalization abilities.
Authors: Arash Torabi Goodarzi, Roman Kochnev, Waleed Khalid, Furui Qin, Tolgay Atinc Uzun, Yashkumar Sanjaybhai Dhameliya, Yash Kanubhai Kathiriya, Zofia Antonina Bentyn, Dmitry Ignatov, Radu Timofte
Abstract: Neural networks are fundamental in artificial intelligence, driving progress in computer vision and natural language processing. High-quality datasets are crucial for their development, and there is growing interest in datasets composed of neural networks themselves to support benchmarking, automated machine learning (AutoML), and model analysis. We introduce LEMUR, an open source dataset of neural network models with well-structured code for diverse architectures across tasks such as object detection, image classification, segmentation, and natural language processing. LEMUR is primarily designed to enable fine-tuning of large language models (LLMs) for AutoML tasks, providing a rich source of structured model representations and associated performance data. Leveraging Python and PyTorch, LEMUR enables seamless extension to new datasets and models while maintaining consistency. It integrates an Optuna-powered framework for evaluation, hyperparameter optimization, statistical analysis, and graphical insights. LEMUR provides an extension that enables models to run efficiently on edge devices, facilitating deployment in resource-constrained environments. Providing tools for model evaluation, preprocessing, and database management, LEMUR supports researchers and practitioners in developing, testing, and analyzing neural networks. Additionally, it offers an API that delivers comprehensive information about neural network models and their complete performance statistics with a single request, which can be used in experiments with code-generating large language models. The LEMUR will be released as an open source project under the MIT license upon acceptance of the paper.
Authors: Marco Salm\`e, Lorenzo Tronchin, Rosa Sicilia, Paolo Soda, Valerio Guarrasi
Abstract: Data scarcity remains a critical bottleneck impeding technological advancements across various domains, including but not limited to medicine and precision agriculture. To address this challenge, we explore the potential of Deep Generative Models (DGMs) in producing synthetic data that satisfies the Generative Learning Trilemma: fidelity, diversity, and sampling efficiency. However, recognizing that these criteria alone are insufficient for practical applications, we extend the trilemma to include utility, robustness, and privacy, factors crucial for ensuring the applicability of DGMs in real-world scenarios. Evaluating these metrics becomes particularly challenging in data-scarce environments, as DGMs traditionally rely on large datasets to perform optimally. This limitation is especially pronounced in domains like medicine and precision agriculture, where ensuring acceptable model performance under data constraints is vital. To address these challenges, we assess the Generative Learning Trilemma in data-scarcity settings using state-of-the-art evaluation metrics, comparing three prominent DGMs: Variational Autoencoders (VAEs), Generative Adversarial Networks (GANs), and Diffusion Models (DMs). Furthermore, we propose a comprehensive framework to assess utility, robustness, and privacy in synthetic data generated by DGMs. Our findings demonstrate varying strengths among DGMs, with each model exhibiting unique advantages based on the application context. This study broadens the scope of the Generative Learning Trilemma, aligning it with real-world demands and providing actionable guidance for selecting DGMs tailored to specific applications.
Authors: Lucas Heublein, Simon Kocher, Tobias Feigl, Alexander R\"ugamer, Christopher Mutschler, Felix Ott
Abstract: Distributed learning and Edge AI necessitate efficient data processing, low-latency communication, decentralized model training, and stringent data privacy to facilitate real-time intelligence on edge devices while reducing dependency on centralized infrastructure and ensuring high model performance. In the context of global navigation satellite system (GNSS) applications, the primary objective is to accurately monitor and classify interferences that degrade system performance in distributed environments, thereby enhancing situational awareness. To achieve this, machine learning (ML) models can be deployed on low-resource devices, ensuring minimal communication latency and preserving data privacy. The key challenge is to compress ML models while maintaining high classification accuracy. In this paper, we propose variational autoencoders (VAEs) for disentanglement to extract essential latent features that enable accurate classification of interferences. We demonstrate that the disentanglement approach can be leveraged for both data compression and data augmentation by interpolating the lower-dimensional latent representations of signal power. To validate our approach, we evaluate three VAE variants - vanilla, factorized, and conditional generative - on four distinct datasets, including two collected in controlled indoor environments and two real-world highway datasets. Additionally, we conduct extensive hyperparameter searches to optimize performance. Our proposed VAE achieves a data compression rate ranging from 512 to 8,192 and achieves an accuracy up to 99.92%.
Authors: Keyu Duan, Zichen Liu, Xin Mao, Tianyu Pang, Changyu Chen, Qiguang Chen, Michael Qizhe Shieh, Longxu Dou
Abstract: Process Reward Models (PRMs) provide step-level supervision to large language models (LLMs), but scaling up training data annotation remains challenging for both humans and LLMs. To address this limitation, we propose an active learning approach, ActPRM, which proactively selects the most uncertain samples for training, substantially reducing labeling costs. During training, we use the PRM to estimate uncertainty after the forward pass, retaining only highly uncertain data. A capable yet costly reasoning model then labels this data. Then we compute the loss with respect to the labels and update the PRM's weights. We compare ActPRM vs. vanilla fine-tuning, on a pool-based active learning setting, demonstrating that ActPRM reduces 50% annotation, but achieving the comparable or even better performance. Beyond annotation efficiency, we further advance the actively trained PRM by filtering over 1M+ math reasoning trajectories with ActPRM, retaining 60% of the data. A subsequent training on this selected dataset yields a new state-of-the-art (SOTA) PRM on ProcessBench (75.0%) and PRMBench (65.5%) compared with same sized models.
Authors: Runqing Wu, Fei Ye, Rongyao Hu, Guoxi Huang
Abstract: Continual Learning (CL) epitomizes an advanced training paradigm wherein prior data samples remain inaccessible during the acquisition of new tasks. Numerous investigations have delved into leveraging a pre-trained Vision Transformer (ViT) to enhance model efficacy in continual learning. Nonetheless, these approaches typically utilize a singular, static backbone, which inadequately adapts to novel tasks, particularly when engaging with diverse data domains, due to a substantial number of inactive parameters. This paper addresses this limitation by introducing an innovative Self-Controlled Dynamic Expansion Model (SCDEM), which orchestrates multiple distinct trainable pre-trained ViT backbones to furnish diverse and semantically enriched representations. Specifically, by employing the multi-backbone architecture as a shared module, the proposed SCDEM dynamically generates a new expert with minimal parameters to accommodate a new task. A novel Collaborative Optimization Mechanism (COM) is introduced to synergistically optimize multiple backbones by harnessing prediction signals from historical experts, thereby facilitating new task learning without erasing previously acquired knowledge. Additionally, a novel Feature Distribution Consistency (FDC) approach is proposed to align semantic similarity between previously and currently learned representations through an optimal transport distance-based mechanism, effectively mitigating negative knowledge transfer effects. Furthermore, to alleviate over-regularization challenges, this paper presents a novel Dynamic Layer-Wise Feature Attention Mechanism (DLWFAM) to autonomously determine the penalization intensity on each trainable representation layer. An extensive series of experiments have been conducted to evaluate the proposed methodology's efficacy, with empirical results corroborating that the approach attains state-of-the-art performance.
Authors: Michal Balcerak, Tamaz Amiranashvili, Suprosanna Shit, Antonio Terpin, Sebastian Kaltenbach, Petros Koumoutsakos, Bjoern Menze
Abstract: Generative models often map noise to data by matching flows or scores, but these approaches become cumbersome for incorporating partial observations or additional priors. Inspired by recent advances in Wasserstein gradient flows, we propose Energy Matching, a framework that unifies flow-based approaches with the flexibility of energy-based models (EBMs). Far from the data manifold, samples move along curl-free, optimal transport paths from noise to data. As they approach the data manifold, an entropic energy term guides the system into a Boltzmann equilibrium distribution, explicitly capturing the underlying likelihood structure of the data. We parameterize this dynamic with a single time-independent scalar field, which serves as both a powerful generator and a flexible prior for effective regularization of inverse problems. Our method substantially outperforms existing EBMs on CIFAR-10 generation (FID 3.97 compared to 8.61), while retaining the simulation-free training of transport-based approaches away from the data manifold. Additionally, we exploit the flexibility of our method and introduce an interaction energy for diverse mode exploration. Our approach focuses on learning a static scalar potential energy -- without time conditioning, auxiliary generators, or additional networks -- marking a significant departure from recent EBM methods. We believe this simplified framework significantly advances EBM capabilities and paves the way for their broader adoption in generative modeling across diverse domains.
Authors: Muhammad Al-Zafar Khan, Jamal Al-Karaki
Abstract: In this paper, we present a multi-agent reinforcement learning (MARL) framework for optimizing tissue repair processes using engineered biological agents. Our approach integrates: (1) stochastic reaction-diffusion systems modeling molecular signaling, (2) neural-like electrochemical communication with Hebbian plasticity, and (3) a biologically informed reward function combining chemical gradient tracking, neural synchronization, and robust penalties. A curriculum learning scheme guides the agent through progressively complex repair scenarios. In silico experiments demonstrate emergent repair strategies, including dynamic secretion control and spatial coordination.
Authors: Kristina Nikoli\'c, Luze Sun, Jie Zhang, Florian Tram\`er
Abstract: Jailbreak attacks bypass the guardrails of large language models to produce harmful outputs. In this paper, we ask whether the model outputs produced by existing jailbreaks are actually useful. For example, when jailbreaking a model to give instructions for building a bomb, does the jailbreak yield good instructions? Since the utility of most unsafe answers (e.g., bomb instructions) is hard to evaluate rigorously, we build new jailbreak evaluation sets with known ground truth answers, by aligning models to refuse questions related to benign and easy-to-evaluate topics (e.g., biology or math). Our evaluation of eight representative jailbreaks across five utility benchmarks reveals a consistent drop in model utility in jailbroken responses, which we term the jailbreak tax. For example, while all jailbreaks we tested bypass guardrails in models aligned to refuse to answer math, this comes at the expense of a drop of up to 92% in accuracy. Overall, our work proposes the jailbreak tax as a new important metric in AI safety, and introduces benchmarks to evaluate existing and future jailbreaks. We make the benchmark available at https://github.com/ethz-spylab/jailbreak-tax
Authors: Kamaljyoti Nath, Khemraj Shukla, Victor C. Tsai, Umair bin Waheed, Christian Huber, Omer Alpak, Chuen-Song Chen, Ligang Lu, Amik St-Cyr
Abstract: Full Waveform Inversion (FWI) is an important geophysical technique considered in subsurface property prediction. It solves the inverse problem of predicting high-resolution Earth interior models from seismic data. Traditional FWI methods are computationally demanding. Inverse problems in geophysics often face challenges of non-uniqueness due to limited data, as data are often collected only on the surface. In this study, we introduce a novel methodology that leverages Deep Operator Networks (DeepONet) to attempt to improve both the efficiency and accuracy of FWI. The proposed DeepONet methodology inverts seismic waveforms for the subsurface velocity field. This approach is able to capture some key features of the subsurface velocity field. We have shown that the architecture can be applied to noisy seismic data with an accuracy that is better than some other machine learning methods. We also test our proposed method with out-of-distribution prediction for different velocity models. The proposed DeepONet shows comparable and better accuracy in some velocity models than some other machine learning methods. To improve the FWI workflow, we propose using the DeepONet output as a starting model for conventional FWI and that it may improve FWI performance. While we have only shown that DeepONet facilitates faster convergence than starting with a homogeneous velocity field, it may have some benefits compared to other approaches to constructing starting models. This integration of DeepONet into FWI may accelerate the inversion process and may also enhance its robustness and reliability.
Authors: Timur Carstensen, Neeratyoy Mallik, Frank Hutter, Martin Rapp
Abstract: As model sizes grow, finding efficient and cost-effective hyperparameter optimization (HPO) methods becomes increasingly crucial for deep learning pipelines. While multi-fidelity HPO (MF-HPO) trades off computational resources required for DL training with lower fidelity estimations, existing fidelity sources often fail under lower compute and memory constraints. We propose a novel fidelity source: the number of layers that are trained or frozen during training. For deep networks, this approach offers significant compute and memory savings while preserving rank correlations between hyperparameters at low fidelities compared to full model training. We demonstrate this in our empirical evaluation across ResNets and Transformers and additionally analyze the utility of frozen layers as a fidelity in using GPU resources as a fidelity in HPO, and for a combined MF-HPO with other fidelity sources. This contribution opens new applications for MF-HPO with hardware resources as a fidelity and creates opportunities for improved algorithms navigating joint fidelity spaces.
Authors: Neil Mehta, Ines Goncalves, Alberto Montagna, Mathis Fleury, Gustavo Caetano, Ines Esteves, Athanasios Vourvopoulos, Pulkit Grover, Patricia Figueiredo
Abstract: Simultaneous EEG-fMRI recordings are increasingly used to investigate brain activity by leveraging the complementary high spatial and high temporal resolution of fMRI and EEG signals respectively. It remains unclear, however, to what degree these two imaging modalities capture shared information about neural activity. Here, we investigate whether it is possible to predict both task-evoked and spontaneous fMRI signals of motor brain networks from EEG time-varying spectral power using interpretable models trained for individual subjects with Sparse Group Lasso regularization. Critically, we test the trained models on data acquired from each subject on a different day and obtain statistical validation by comparison with appropriate null models as well as the conventional EEG sensorimotor rhythm. We find significant prediction results in most subjects, although less frequently for resting-state compared to task-based conditions. Furthermore, we interpret the model learned parameters to understand representations of EEG-fMRI coupling in terms of predictive EEG channels, frequencies, and haemodynamic delays. In conclusion, our work provides evidence of the ability to predict fMRI motor brain activity from EEG recordings alone across different days, in both task-evoked and spontaneous conditions, with statistical significance in individual subjects. These results present great potential for translation to EEG neurofeedback applications.
Authors: Arjun Subramonian, Elvis Dohmatob
Abstract: A large part of modern machine learning theory often involves computing the high-dimensional expected trace of a rational expression of large rectangular random matrices. To symbolically compute such quantities using free probability theory, we introduce auto-fpt, a lightweight Python and SymPy-based tool that can automatically produce a reduced system of fixed-point equations which can be solved for the quantities of interest, and effectively constitutes a theory. We overview the algorithmic ideas underlying auto-fpt and its applications to various interesting problems, such as the high-dimensional error of linearized feed-forward neural networks, recovering well-known results. We hope that auto-fpt streamlines the majority of calculations involved in high-dimensional analysis, while helping the machine learning community reproduce known and uncover new phenomena.
Authors: Ming Li, Yanhong Li, Ziyue Li, Tianyi Zhou
Abstract: As the post-training of large language models (LLMs) advances from instruction-following to complex reasoning tasks, understanding how different data affect finetuning dynamics remains largely unexplored. In this paper, we present a spectral analysis of layer-wise gradients induced by low/high-quality instruction and reasoning data for LLM post-training. Our analysis reveals that widely-studied metrics for data evaluation, e.g., IFD, InsTag, Difficulty, and Reward, can be explained and unified by spectral properties computed from gradients' singular value decomposition (SVD). Specifically, higher-quality data are usually associated with lower nuclear norms and higher effective ranks. Notably, effective rank exhibits better robustness and resolution than nuclear norm in capturing subtle quality differences. For example, reasoning data achieves substantially higher effective ranks than instruction data, implying richer gradient structures on more complex tasks. Our experiments also highlight that models within the same family share similar gradient patterns regardless of their sizes, whereas different model families diverge significantly. Providing a unified view on the effects of data quality across instruction and reasoning data, this work illuminates the interplay between data quality and training stability, shedding novel insights into developing better data exploration strategies for post-training.
Authors: Donglin Zhan, Haoting Zhang, Rhonda Righter, Zeyu Zheng, James Anderson
Abstract: Motivated by the growing need for black-box optimization and data privacy, we introduce a collaborative Bayesian optimization (BO) framework that addresses both of these challenges. In this framework agents work collaboratively to optimize a function they only have oracle access to. In order to mitigate against communication and privacy constraints, agents are not allowed to share their data but can share their Gaussian process (GP) surrogate models. To enable collaboration under these constraints, we construct a central model to approximate the objective function by leveraging the concept of Wasserstein barycenters of GPs. This central model integrates the shared models without accessing the underlying data. A key aspect of our approach is a collaborative acquisition function that balances exploration and exploitation, allowing for the optimization of decision variables collaboratively in each iteration. We prove that our proposed algorithm is asymptotically consistent and that its implementation via Monte Carlo methods is numerically accurate. Through numerical experiments, we demonstrate that our approach outperforms other baseline collaborative frameworks and is competitive with centralized approaches that do not consider data privacy.
Authors: Manu Bhat, Jonghyun Park, Jianke Yang, Nima Dehmamy, Robin Walters, Rose Yu
Abstract: Existing symmetry discovery methods predominantly focus on global transformations across the entire system or space, but they fail to consider the symmetries in local neighborhoods. This may result in the reported symmetry group being a misrepresentation of the true symmetry. In this paper, we formalize the notion of local symmetry as atlas equivariance. Our proposed pipeline, automatic local symmetry discovery (AtlasD), recovers the local symmetries of a function by training local predictor networks and then learning a Lie group basis to which the predictors are equivariant. We demonstrate AtlasD is capable of discovering local symmetry groups with multiple connected components in top-quark tagging and partial differential equation experiments. The discovered local symmetry is shown to be a useful inductive bias that improves the performance of downstream tasks in climate segmentation and vision tasks.
Authors: Huseyin Tuna Erdinc, Yunlin Zeng, Abhinav Prakash Gahlot, Felix J. Herrmann
Abstract: We propose a score-based generative algorithm for sampling from power-scaled priors and likelihoods within the Bayesian inference framework. Our algorithm enables flexible control over prior-likelihood influence without requiring retraining for different power-scaling configurations. Specifically, we focus on synthesizing seismic velocity models conditioned on imaged seismic. Our method enables sensitivity analysis by sampling from intermediate power posteriors, allowing us to assess the relative influence of the prior and likelihood on samples of the posterior distribution. Through a comprehensive set of experiments, we evaluate the effects of varying the power parameter in different settings: applying it solely to the prior, to the likelihood of a Bayesian formulation, and to both simultaneously. The results show that increasing the power of the likelihood up to a certain threshold improves the fidelity of posterior samples to the conditioning data (e.g., seismic images), while decreasing the prior power promotes greater structural diversity among samples. Moreover, we find that moderate scaling of the likelihood leads to a reduced shot data residual, confirming its utility in posterior refinement.
Authors: Penghao Wang, Qian Chen, Teng Zhang, Yingwei Zhang, Wang Lu, Yiqiang Chen
Abstract: Federated Learning (FL) has emerged as an effective solution for multi-institutional collaborations without sharing patient data, offering a range of methods tailored for diverse applications. However, real-world medical datasets are often multimodal, and computational resources are limited, posing significant challenges for existing FL approaches. Recognizing these limitations, we developed the Federated Healthcare Benchmark(FHBench), a benchmark specifically designed from datasets derived from real-world healthcare applications. FHBench encompasses critical diagnostic tasks across domains such as the nervous, cardiovascular, and respiratory systems and general pathology, providing comprehensive support for multimodal healthcare evaluations and filling a significant gap in existing benchmarks. Building on FHBench, we introduced Efficient Personalized Federated Learning with Adaptive LoRA(EPFL), a personalized FL framework that demonstrates superior efficiency and effectiveness across various healthcare modalities. Our results highlight the robustness of FHBench as a benchmarking tool and the potential of EPFL as an innovative approach to advancing healthcare-focused FL, addressing key limitations of existing methods.
Authors: Shubham Kumar, Dwip Dalal, Narendra Ahuja
Abstract: Post-hoc, unsupervised concept-based explanation methods (U-CBEMs) are a promising tool for generating semantic explanations of the decision-making processes in deep neural networks, having applications in both model improvement and understanding. It is vital that the explanation is accurate, or faithful, to the model, yet we identify several limitations of prior faithfulness metrics that inhibit an accurate evaluation; most notably, prior metrics involve only the set of concepts present, ignoring how they may be spatially distributed. We address these limitations with Surrogate Faithfulness (SF), an evaluation method that introduces a spatially-aware surrogate and two novel faithfulness metrics. Using SF, we produce Optimally Faithful (OF) explanations, where concepts are found that maximize faithfulness. Our experiments show that (1) adding spatial-awareness to prior U-CBEMs increases faithfulness in all cases; (2) OF produces significantly more faithful explanations than prior U-CBEMs (30% or higher improvement in error); (3) OF's learned concepts generalize well to out-of-domain data and are more robust to adversarial examples, where prior U-CBEMs struggle.
Authors: Meiqi Liu, Zhuoqun Huang, Yue Xing
Abstract: With the rise of powerful foundation models, a pre-training-fine-tuning paradigm becomes increasingly popular these days: A foundation model is pre-trained using a huge amount of data from various sources, and then the downstream users only need to fine-tune and adapt it to specific downstream tasks. However, due to the high computation complexity of adversarial training, it is not feasible to fine-tune the foundation model to improve its robustness on the downstream task. Observing the above challenge, we want to improve the downstream robustness without updating/accessing the weights in the foundation model. Inspired from existing literature in robustness inheritance (Kim et al., 2020), through theoretical investigation, we identify a close relationship between robust contrastive learning with the adversarial robustness of supervised learning. To further validate and utilize this theoretical insight, we design a simple-yet-effective robust auto-encoder as a data pre-processing method before feeding the data into the foundation model. The proposed approach has zero access to the foundation model when training the robust auto-encoder. Extensive experiments demonstrate the effectiveness of the proposed method in improving the robustness of downstream tasks, verifying the connection between the feature robustness (implied by small adversarial contrastive loss) and the robustness of the downstream task.
Authors: Ruochen Jin, Boning Tong, Shu Yang, Bojian Hou, Li Shen
Abstract: Vertical federated learning (VFL) enables a paradigm for vertically partitioned data across clients to collaboratively train machine learning models. Feature selection (FS) plays a crucial role in Vertical Federated Learning (VFL) due to the unique nature that data are distributed across multiple clients. In VFL, different clients possess distinct subsets of features for overlapping data samples, making the process of identifying and selecting the most relevant features a complex yet essential task. Previous FS efforts have primarily revolved around intra-client feature selection, overlooking vital feature interaction across clients, leading to subpar model outcomes. We introduce ICAFS, a novel multi-stage ensemble approach for effective FS in VFL by considering inter-client interactions. By employing conditional feature synthesis alongside multiple learnable feature selectors, ICAFS facilitates ensemble FS over these selectors using synthetic embeddings. This method bypasses the limitations of private gradient sharing and allows for model training using real data with refined embeddings. Experiments on multiple real-world datasets demonstrate that ICAFS surpasses current state-of-the-art methods in prediction accuracy.
Authors: Peiliang Gong, Emadeldeen Eldele, Min Wu, Zhenghua Chen, Xiaoli Li, Daoqiang Zhang
Abstract: Foundation models have achieved remarkable success across diverse machine-learning domains through large-scale pretraining on large, diverse datasets. However, pretraining on such datasets introduces significant challenges due to substantial mismatches in data distributions, a problem particularly pronounced with time series data. In this paper, we tackle this issue by proposing a domain-aware adaptive normalization strategy within the Transformer architecture. Specifically, we replace the traditional LayerNorm with a prototype-guided dynamic normalization mechanism (ProtoNorm), where learned prototypes encapsulate distinct data distributions, and sample-to-prototype affinity determines the appropriate normalization layer. This mechanism effectively captures the heterogeneity of time series characteristics, aligning pretrained representations with downstream tasks. Through comprehensive empirical evaluation, we demonstrate that our method significantly outperforms conventional pretraining techniques across both classification and forecasting tasks, while effectively mitigating the adverse effects of distribution shifts during pretraining. Incorporating ProtoNorm is as simple as replacing a single line of code. Extensive experiments on diverse real-world time series benchmarks validate the robustness and generalizability of our approach, advancing the development of more versatile time series foundation models.
Authors: Rui Dai, Sile Hu, Xu Shen, Yonggang Zhang, Xinmei Tian, Jieping Ye
Abstract: Task arithmetic is a straightforward yet highly effective strategy for model merging, enabling the resultant model to exhibit multi-task capabilities. Recent research indicates that models demonstrating linearity enhance the performance of task arithmetic. In contrast to existing methods that rely on the global linearization of the model, we argue that this linearity already exists within the model's submodules. In particular, we present a statistical analysis and show that submodules (e.g., layers, self-attentions, and MLPs) exhibit significantly higher linearity than the overall model. Based on these findings, we propose an innovative model merging strategy that independently merges these submodules. Especially, we derive a closed-form solution for optimal merging weights grounded in the linear properties of these submodules. Experimental results demonstrate that our method consistently outperforms the standard task arithmetic approach and other established baselines across different model scales and various tasks. This result highlights the benefits of leveraging the linearity of submodules and provides a new perspective for exploring solutions for effective and practical multi-task model merging.
Authors: Jialin Chen, Haolan Zuo, Haoyu Peter Wang, Siqi Miao, Pan Li, Rex Ying
Abstract: Recent advancements in large-scale pre-training have shown the potential to learn generalizable representations for downstream tasks. In the graph domain, however, capturing and transferring structural information across different graph domains remains challenging, primarily due to the inherent differences in topological patterns across various contexts. Additionally, most existing models struggle to capture the complexity of rich graph structures, leading to inadequate exploration of the embedding space. To address these challenges, we propose GFSE, a universal graph structural encoder designed to capture transferable structural patterns across diverse domains such as molecular graphs, social networks, and citation networks. GFSE is the first cross-domain graph structural encoder pre-trained with multiple self-supervised learning objectives. Built on a Graph Transformer, GFSE incorporates attention mechanisms informed by graph inductive bias, enabling it to encode intricate multi-level and fine-grained topological features. The pre-trained GFSE produces generic and theoretically expressive positional and structural encoding for graphs, which can be seamlessly integrated with various downstream graph feature encoders, including graph neural networks for vectorized features and Large Language Models for text-attributed graphs. Comprehensive experiments on synthetic and real-world datasets demonstrate GFSE's capability to significantly enhance the model's performance while requiring substantially less task-specific fine-tuning. Notably, GFSE achieves state-of-the-art performance in 81.6% evaluated cases, spanning diverse graph models and datasets, highlighting its potential as a powerful and versatile encoder for graph-structured data.
Authors: Mingyi Zhu, Zhaoxin Li, Qiao Lin, Li Ding
Abstract: Wind power forecasting (WPF), as a significant research topic within renewable energy, plays a crucial role in enhancing the security, stability, and economic operation of power grids. However, due to the high stochasticity of meteorological factors (e.g., wind speed) and significant fluctuations in wind power output, mid-term wind power forecasting faces a dual challenge of maintaining high accuracy and computational efficiency. To address these issues, this paper proposes an efficient and lightweight mid-term wind power forecasting model, termed Fast-Powerformer. The proposed model is built upon the Reformer architecture, incorporating structural enhancements such as a lightweight Long Short-Term Memory (LSTM) embedding module, an input transposition mechanism, and a Frequency Enhanced Channel Attention Mechanism (FECAM). These improvements enable the model to strengthen temporal feature extraction, optimize dependency modeling across variables, significantly reduce computational complexity, and enhance sensitivity to periodic patterns and dominant frequency components. Experimental results conducted on multiple real-world wind farm datasets demonstrate that the proposed Fast-Powerformer achieves superior prediction accuracy and operational efficiency compared to mainstream forecasting approaches. Furthermore, the model exhibits fast inference speed and low memory consumption, highlighting its considerable practical value for real-world deployment scenarios.
Authors: Ayan Chatterjee, Barbara Ikica, Babak Ravandi, John Palowitch
Abstract: Link prediction on graphs has applications spanning from recommender systems to drug discovery. Temporal link prediction (TLP) refers to predicting future links in a temporally evolving graph and adds additional complexity related to the dynamic nature of graphs. State-of-the-art TLP models incorporate memory modules alongside graph neural networks to learn both the temporal mechanisms of incoming nodes and the evolving graph topology. However, memory modules only store information about nodes seen at train time, and hence such models cannot be directly transferred to entirely new graphs at test time and deployment. In this work, we study a new transfer learning task for temporal link prediction, and develop transfer-effective methods for memory-laden models. Specifically, motivated by work showing the informativeness of structural signals for the TLP task, we augment a structural mapping module to the existing TLP model architectures, which learns a mapping from graph structural (topological) features to memory embeddings. Our work paves the way for a memory-free foundation model for TLP.
Authors: Bo Wang, Lizuo Liu, Wei Cai
Abstract: In this paper, a multi-scale DeepOnet (Mscale-DeepOnet) is proposed to reduce the spectral bias of the DeepOnet in learning high-frequency mapping between highly oscillatory functions, with an application to the nonlinear mapping between the coefficient of the Helmholtz equation and its solution. The Mscale-DeepOnet introduces the multiscale neural network in the branch and trunk networks of the original DeepOnet, the resulting Mscale-DeepOnet is shown to be able to capture various high-frequency components of the mapping itself and its image. Numerical results demonstrate the substantial improvement of the Mscale-DeepOnet for the problem of wave scattering in the high-frequency regime over the normal DeepOnet with a similar number of network parameters.
Authors: Yuni Susanti, Michael F\"arber
Abstract: Causal discovery traditionally relies on statistical methods applied to observational data, often requiring large datasets and assumptions about underlying causal structures. Recent advancements in Large Language Models (LLMs) have introduced new possibilities for causal discovery by providing domain expert knowledge. However, it remains unclear whether LLMs can effectively process observational data for causal discovery. In this work, we explore the potential of LLMs for data-driven causal discovery by integrating observational data for LLM-based reasoning. Specifically, we examine whether LLMs can effectively utilize observational data through two prompting strategies: pairwise prompting and breadth first search (BFS)-based prompting. In both approaches, we incorporate the observational data directly into the prompt to assess LLMs' ability to infer causal relationships from such data. Experiments on benchmark datasets show that incorporating observational data enhances causal discovery, boosting F1 scores by up to 0.11 point using both pairwise and BFS LLM-based prompting, while outperforming traditional statistical causal discovery baseline by up to 0.52 points. Our findings highlight the potential and limitations of LLMs for data-driven causal discovery, demonstrating their ability to move beyond textual metadata and effectively interpret and utilize observational data for more informed causal reasoning. Our studies lays the groundwork for future advancements toward fully LLM-driven causal discovery.
Authors: Hongkang Li, Yihua Zhang, Shuai Zhang, Meng Wang, Sijia Liu, Pin-Yu Chen
Abstract: Task arithmetic refers to editing the pre-trained model by adding a weighted sum of task vectors, each of which is the weight update from the pre-trained model to fine-tuned models for certain tasks. This approach recently gained attention as a computationally efficient inference method for model editing, e.g., multi-task learning, forgetting, and out-of-domain generalization capabilities. However, the theoretical understanding of why task vectors can execute various conceptual operations remains limited, due to the highly non-convexity of training Transformer-based models. To the best of our knowledge, this paper provides the first theoretical characterization of the generalization guarantees of task vector methods on nonlinear Transformers. We consider a conceptual learning setting, where each task is a binary classification problem based on a discriminative pattern. We theoretically prove the effectiveness of task addition in simultaneously learning a set of irrelevant or aligned tasks, as well as the success of task negation in unlearning one task from irrelevant or contradictory tasks. Moreover, we prove the proper selection of linear coefficients for task arithmetic to achieve guaranteed generalization to out-of-domain tasks. All of our theoretical results hold for both dense-weight parameters and their low-rank approximations. Although established in a conceptual setting, our theoretical findings were validated on a practical machine unlearning task using the large language model Phi-1.5 (1.3B).
Authors: Xiaoyang He, Xiaoxia Huang
Abstract: Vehicles require timely channel conditions to determine the base station (BS) to communicate with, but it is costly to estimate the fast-fading mmWave channels frequently. Without additional channel estimations, the proposed Distributed Kernelized Upper Confidence Bound (DK-UCB) algorithm estimates the current instantaneous transmission rates utilizing past contexts, such as the vehicle's location and velocity, along with past instantaneous transmission rates. To capture the nonlinear mapping from a context to the instantaneous transmission rate, DK-UCB maps a context into the reproducing kernel Hilbert space (RKHS) where a linear mapping becomes observable. To improve estimation accuracy, we propose a novel kernel function in RKHS which incorporates the propagation characteristics of the mmWave signals. Moreover, DK-UCB encourages a vehicle to share necessary information when it has conducted significant explorations, which speeds up the learning process while maintaining affordable communication costs.
Authors: Zitai Kong, Yiheng Zhu, Yinlong Xu, Hanjing Zhou, Mingzhe Yin, Jialu Wu, Hongxia Xu, Chang-Yu Hsieh, Tingjun Hou, Jian Wu
Abstract: The design of protein sequences with desired functionalities is a fundamental task in protein engineering. Deep generative methods, such as autoregressive models and diffusion models, have greatly accelerated the discovery of novel protein sequences. However, these methods mainly focus on local or shallow residual semantics and suffer from low inference efficiency, large modeling space and high training cost. To address these challenges, we introduce ProtFlow, a fast flow matching-based protein sequence design framework that operates on embeddings derived from semantically meaningful latent space of protein language models. By compressing and smoothing the latent space, ProtFlow enhances performance while training on limited computational resources. Leveraging reflow techniques, ProtFlow enables high-quality single-step sequence generation. Additionally, we develop a joint design pipeline for the design scene of multichain proteins. We evaluate ProtFlow across diverse protein design tasks, including general peptides and long-chain proteins, antimicrobial peptides, and antibodies. Experimental results demonstrate that ProtFlow outperforms task-specific methods in these applications, underscoring its potential and broad applicability in computational protein sequence design and analysis.
Authors: Samuel Maddock, Shripad Gade, Graham Cormode, Will Bullock
Abstract: Differentially Private Synthetic Data Generation (DP-SDG) is a key enabler of private and secure tabular-data sharing, producing artificial data that carries through the underlying statistical properties of the input data. This typically involves adding carefully calibrated statistical noise to guarantee individual privacy, at the cost of synthetic data quality. Recent literature has explored scenarios where a small amount of public data is used to help enhance the quality of synthetic data. These methods study a horizontal public-private partitioning which assumes access to a small number of public rows that can be used for model initialization, providing a small utility gain. However, realistic datasets often naturally consist of public and private attributes, making a vertical public-private partitioning relevant for practical synthetic data deployments. We propose a novel framework that adapts horizontal public-assisted methods into the vertical setting. We compare this framework against our alternative approach that uses conditional generation, highlighting initial limitations of public-data assisted methods and proposing future research directions to address these challenges.
Authors: Joana Reuss, Jan Macdonald, Simon Becker, Konrad Schultka, Lorenz Richter, Marco K\"orner
Abstract: Spatial imbalances in crop type data pose significant challenges for accurate classification in remote sensing applications. Algorithms aiming at transferring knowledge from data-rich to data-scarce tasks have thus surged in popularity. However, despite their effectiveness in previous evaluations, their performance in challenging real-world applications is unclear and needs to be evaluated. This study benchmarks transfer learning and several meta-learning algorithms, including (First-Order) Model-Agnostic Meta-Learning ((FO)-MAML), Almost No Inner Loop (ANIL), and Task-Informed Meta-Learning (TIML), on the real-world EuroCropsML time series dataset, which combines farmer-reported crop data with Sentinel-2 satellite observations from Estonia, Latvia, and Portugal. Our findings indicate that MAML-based meta-learning algorithms achieve slightly higher accuracy compared to simpler transfer learning methods when applied to crop type classification tasks in Estonia after pre-training on data from Latvia. However, this improvement comes at the cost of increased computational demands and training time. Moreover, we find that the transfer of knowledge between geographically disparate regions, such as Estonia and Portugal, poses significant challenges to all investigated algorithms. These insights underscore the trade-offs between accuracy and computational resource requirements in selecting machine learning methods for real-world crop type classification tasks and highlight the difficulties of transferring knowledge between different regions of the Earth. To facilitate future research in this domain, we present the first comprehensive benchmark for evaluating transfer and meta-learning methods for crop type classification under real-world conditions. The corresponding code is publicly available at https://github.com/dida-do/eurocrops-meta-learning.
Authors: Alexandru Vasilache, Jona Scholz, Vincent Schilling, Sven Nitzsche, Florian Kaelber, Johannes Korsch, Juergen Becker
Abstract: Spiking Neural Networks (SNNs) offer promising energy efficiency advantages, particularly when processing sparse spike trains. However, their incompatibility with traditional datasets, which consist of batches of input vectors rather than spike trains, necessitates the development of efficient encoding methods. This paper introduces a novel, open-source PyTorch-compatible Python framework for spike encoding, designed for neuromorphic applications in machine learning and reinforcement learning. The framework supports a range of encoding algorithms, including Leaky Integrate-and-Fire (LIF), Step Forward (SF), Pulse Width Modulation (PWM), and Ben's Spiker Algorithm (BSA), as well as specialized encoding strategies covering population coding and reinforcement learning scenarios. Furthermore, we investigate the performance trade-offs of each method on embedded hardware using C/C++ implementations, considering energy consumption, computation time, spike sparsity, and reconstruction accuracy. Our findings indicate that SF typically achieves the lowest reconstruction error and offers the highest energy efficiency and fastest encoding speed, achieving the second-best spike sparsity. At the same time, other methods demonstrate particular strengths depending on the signal characteristics. This framework and the accompanying empirical analysis provide valuable resources for selecting optimal encoding strategies for energy-efficient SNN applications.
Authors: Andrea Tirinzoni, Ahmed Touati, Jesse Farebrother, Mateusz Guzek, Anssi Kanervisto, Yingchen Xu, Alessandro Lazaric, Matteo Pirotta
Abstract: Unsupervised reinforcement learning (RL) aims at pre-training agents that can solve a wide range of downstream tasks in complex environments. Despite recent advancements, existing approaches suffer from several limitations: they may require running an RL process on each downstream task to achieve a satisfactory performance, they may need access to datasets with good coverage or well-curated task-specific samples, or they may pre-train policies with unsupervised losses that are poorly correlated with the downstream tasks of interest. In this paper, we introduce a novel algorithm regularizing unsupervised RL towards imitating trajectories from unlabeled behavior datasets. The key technical novelty of our method, called Forward-Backward Representations with Conditional-Policy Regularization, is to train forward-backward representations to embed the unlabeled trajectories to the same latent space used to represent states, rewards, and policies, and use a latent-conditional discriminator to encourage policies to ``cover'' the states in the unlabeled behavior dataset. As a result, we can learn policies that are well aligned with the behaviors in the dataset, while retaining zero-shot generalization capabilities for reward-based and imitation tasks. We demonstrate the effectiveness of this new approach in a challenging humanoid control problem: leveraging observation-only motion capture datasets, we train Meta Motivo, the first humanoid behavioral foundation model that can be prompted to solve a variety of whole-body tasks, including motion tracking, goal reaching, and reward optimization. The resulting model is capable of expressing human-like behaviors and it achieves competitive performance with task-specific methods while outperforming state-of-the-art unsupervised RL and model-based baselines.
Authors: Zhou Fang, Gianmarco Mengaldo
Abstract: In machine learning forecasting, standard error metrics such as mean absolute error (MAE) and mean squared error (MSE) quantify discrepancies between predictions and target values. However, these metrics do not directly evaluate the physical and/or dynamical consistency of forecasts, an increasingly critical concern in scientific and engineering applications. Indeed, a fundamental yet often overlooked question is whether machine learning forecasts preserve the dynamical behavior of the underlying system. Addressing this issue is essential for assessing the fidelity of machine learning models and identifying potential failure modes, particularly in applications where maintaining correct dynamical behavior is crucial. In this work, we investigate the relationship between standard forecasting error metrics, such as MAE and MSE, and the dynamical properties of the underlying system. To achieve this goal, we use two recently developed dynamical indices: the instantaneous dimension ($d$), and the inverse persistence ($\theta$). Our results indicate that larger forecast errors -- e.g., higher MSE -- tend to occur in states with higher $d$ (higher complexity) and higher $\theta$ (lower persistence). To further assess dynamical consistency, we propose error metrics based on the dynamical indices that measure the discrepancy of the forecasted $d$ and $\theta$ versus their correct values. Leveraging these dynamical indices-based metrics, we analyze direct and recursive forecasting strategies for three canonical datasets -- Lorenz, Kuramoto-Sivashinsky equation, and Kolmogorov flow -- as well as a real-world weather forecasting task. Our findings reveal substantial distortions in dynamical properties in ML forecasts, especially for long forecast lead times or long recursive simulations, providing complementary information on ML forecast fidelity that can be used to improve ML models.
Authors: Fuyin Lai, Edith Heiter, Guillaume Bied, Jefrey Lijffijt
Abstract: Developing an understanding of high-dimensional data can be facilitated by visualizing that data using dimensionality reduction. However, the low-dimensional embeddings are often difficult to interpret. To facilitate the exploration and interpretation of low-dimensional embeddings, we introduce a new concept named partitioning with explanations. The idea is to partition the data shown through the embedding into groups, each of which is given a sparse explanation using the original high-dimensional attributes. We introduce an objective function that quantifies how much we can learn through observing the explanations of the data partitioning, using information theory, and also how complex the explanations are. Through parameterization of the complexity, we can tune the solutions towards the desired granularity. We propose InfoClus, which optimizes the partitioning and explanations jointly, through greedy search constrained over a hierarchical clustering. We conduct a qualitative and quantitative analysis of InfoClus on three data sets. We contrast the results on the Cytometry data with published manual analysis results, and compare with two other recent methods for explaining embeddings (RVX and VERA). These comparisons highlight that InfoClus has distinct advantages over existing procedures and methods. We find that InfoClus can automatically create good starting points for the analysis of dimensionality-reduction-based scatter plots.
Authors: Henrik Krauss, Takehisa Yairi
Abstract: This study introduces a novel method for revealing human covert attention patterns using gameplay data alone, utilizing offline attention techniques from reinforcement learning (RL). We propose the contextualized, task-relevant (CTR) attention network, which generates attention maps from both human and RL agent gameplay in Atari environments. These maps are sparse yet retain the necessary information for the current player's decision making. We compare the CTR-derived attention maps with a temporally integrated overt attention (TIOA) model based on eye-tracking data, serving as a point of comparison and discussion. Visual inspection reveals distinct attention patterns: human CTR maps focus on the player and rather nearby opponents, occasionally shifting between stronger focus and broader views - sometimes even attending to empty space ahead. In contrast, agent maps maintain a consistent broad focus on most objects, including distant ones and the player. Quantitative analysis further demonstrates that human CTR maps align more closely with TIOA than agent maps do. Our findings indicate that the CTR attention network can effectively reveal human covert attention patterns from gameplay alone, without the need for additional data like brain activity recordings. This work contributes to understanding human-agent attention differences and enables the development of RL agents augmented with human covert attention.
Authors: Zixiong Yu, Songtao Tian, Guhan Chen
Abstract: This paper demonstrates that in classification problems, fully connected neural networks (FCNs) and residual neural networks (ResNets) cannot be approximated by kernel logistic regression based on the Neural Tangent Kernel (NTK) under overtraining (i.e., when training time approaches infinity). Specifically, when using the cross-entropy loss, regardless of how large the network width is (as long as it is finite), the empirical NTK diverges from the NTK on the training samples as training time increases. To establish this result, we first demonstrate the strictly positive definiteness of the NTKs for multi-layer FCNs and ResNets. Then, we prove that during training, % with the cross-entropy loss, the neural network parameters diverge if the smallest eigenvalue of the empirical NTK matrix (Gram matrix) with respect to training samples is bounded below by a positive constant. This behavior contrasts sharply with the lazy training regime commonly observed in regression problems. Consequently, using a proof by contradiction, we show that the empirical NTK does not uniformly converge to the NTK across all times on the training samples as the network width increases. We validate our theoretical results through experiments on both synthetic data and the MNIST classification task. This finding implies that NTK theory is not applicable in this context, with significant theoretical implications for understanding neural networks in classification problems.
Authors: Lijun Sheng, Jian Liang, Zilei Wang, Ran He
Abstract: Vision-language models (VLMs), such as CLIP, have gained significant popularity as foundation models, with numerous fine-tuning methods developed to enhance performance on downstream tasks. However, due to their inherent vulnerability and the common practice of selecting from a limited set of open-source models, VLMs suffer from a higher risk of adversarial attacks than traditional vision models. Existing defense techniques typically rely on adversarial fine-tuning during training, which requires labeled data and lacks of flexibility for downstream tasks. To address these limitations, we propose robust test-time prompt tuning (R-TPT), which mitigates the impact of adversarial attacks during the inference stage. We first reformulate the classic marginal entropy objective by eliminating the term that introduces conflicts under adversarial conditions, retaining only the pointwise entropy minimization. Furthermore, we introduce a plug-and-play reliability-based weighted ensembling strategy, which aggregates useful information from reliable augmented views to strengthen the defense. R-TPT enhances defense against adversarial attacks without requiring labeled training data while offering high flexibility for inference tasks. Extensive experiments on widely used benchmarks with various attacks demonstrate the effectiveness of R-TPT. The code is available in https://github.com/TomSheng21/R-TPT.
Authors: Shangyu Liu, Zhenzhe Zheng, Xiaoyao Huang, Fan Wu, Jie Wu
Abstract: Small language models (SLMs) support efficient deployments on resource-constrained edge devices, but their limited capacity compromises inference performance. Retrieval-augmented generation (RAG) is a promising solution to enhance model performance by integrating external databases, without requiring intensive on-device model retraining. However, large-scale public databases and user-specific private contextual documents are typically located on the cloud and the device separately, while existing RAG implementations are primarily centralized. To bridge this gap, we propose DRAGON, a distributed RAG framework to enhance on-device SLMs through both general and personal knowledge without the risk of leaking document privacy. Specifically, DRAGON decomposes multi-document RAG into multiple parallel token generation processes performed independently and locally on the cloud and the device, and employs a newly designed Speculative Aggregation, a dual-side speculative algorithm to avoid frequent output synchronization between the cloud and device. A new scheduling algorithm is further introduced to identify the optimal aggregation side based on real-time network conditions. Evaluations on real-world hardware testbed demonstrate a significant performance improvement of DRAGON-up to 1.9x greater gains over standalone SLM compared to the centralized RAG, substantial reduction in per-token latency, and negligible Time to First Token (TTFT) overhead.
Authors: Gergely D. N\'emeth, Eros Fan\`i, Yeat Jeng Ng, Barbara Caputo, Miguel \'Angel Lozano, Nuria Oliver, Novi Quadrianto
Abstract: Federated Learning (FL) enables decentralized training of machine learning models on distributed data while preserving privacy. However, in real-world FL settings, client data is often non-identically distributed and imbalanced, resulting in statistical data heterogeneity which impacts the generalization capabilities of the server's model across clients, slows convergence and reduces performance. In this paper, we address this challenge by first proposing a characterization of statistical data heterogeneity by means of 6 metrics of global and client attribute imbalance, class imbalance, and spurious correlations. Next, we create and share 7 computer vision datasets for binary and multiclass image classification tasks in Federated Learning that cover a broad range of statistical data heterogeneity and hence simulate real-world situations. Finally, we propose FedDiverse, a novel client selection algorithm in FL which is designed to manage and leverage data heterogeneity across clients by promoting collaboration between clients with complementary data distributions. Experiments on the seven proposed FL datasets demonstrate FedDiverse's effectiveness in enhancing the performance and robustness of a variety of FL methods while having low communication and computational overhead.
Authors: Reece Adamson
Abstract: The Forward-Forward algorithm is an alternative learning method which consists of two forward passes rather than a forward and backward pass employed by backpropagation. Forward-Forward networks employ layer local loss functions which are optimized based on the layer activation for each forward pass rather than a single global objective function. This work explores the dynamics of model and layer accuracy changes in Forward-Forward networks as training progresses in pursuit of a mechanistic understanding of their internal behavior. Treatments to various system characteristics are applied to investigate changes in layer and overall model accuracy as training progresses, how accuracy is impacted by layer depth, and how strongly individual layer accuracy is correlated with overall model accuracy. The empirical results presented suggest that layers deeper within Forward-Forward networks experience a delay in accuracy improvement relative to shallower layers and that shallower layer accuracy is strongly correlated with overall model accuracy.
Authors: Jeroen Middelhuis, Zaharah Bukhsh, Ivo Adan, Remco Dijkman
Abstract: Resource allocation plays a critical role in minimizing cycle time and improving the efficiency of business processes. Recently, Deep Reinforcement Learning (DRL) has emerged as a powerful tool to optimize resource allocation policies in business processes. In the DRL framework, an agent learns a policy through interaction with the environment, guided solely by reward signals that indicate the quality of its decisions. However, existing algorithms are not suitable for dynamic environments such as business processes. Furthermore, existing DRL-based methods rely on engineered reward functions that approximate the desired objective, but a misalignment between reward and objective can lead to undesired decisions or suboptimal policies. To address these issues, we propose a rollout-based DRL algorithm and a reward function to optimize the objective directly. Our algorithm iteratively improves the policy by evaluating execution trajectories following different actions. Our reward function directly decomposes the objective function of minimizing the mean cycle time. Maximizing our reward function guarantees that the objective function is minimized without requiring extensive reward engineering. The results show that our method consistently learns the optimal policy in all six evaluated business processes, outperforming the state-of-the-art algorithm that can only learn the optimal policy in two of the evaluated processes.
Authors: Mark Cheung, Sridhar Venkatesan
Abstract: The ability to reconstruct fine-grained network session data, including individual packets, from coarse-grained feature vectors is crucial for improving network security models. However, the large-scale collection and storage of raw network traffic pose significant challenges, particularly for capturing rare cyberattack samples. These challenges hinder the ability to retain comprehensive datasets for model training and future threat detection. To address this, we propose a machine learning approach guided by formal methods to encode and reconstruct network data. Our method employs autoencoder models with domain-informed penalties to impute PCAP session headers from structured feature representations. Experimental results demonstrate that incorporating domain knowledge through constraint-based loss terms significantly improves reconstruction accuracy, particularly for categorical features with session-level encodings. By enabling efficient reconstruction of detailed network sessions, our approach facilitates data-efficient model training while preserving privacy and storage efficiency.
Authors: Ruochi Zhang, Qian Yang, Xiaoyang Wang, Haoran Wu, Qiong Zhou, Yu Wang, Kewei Li, Yueying Wang, Yusi Fan, Jiale Zhang, Lan Huang, Chang Liu, Fengfeng Zhou
Abstract: The rapid accumulation of Electronic Health Records (EHRs) has transformed healthcare by providing valuable data that enhance clinical predictions and diagnoses. While conventional machine learning models have proven effective, they often lack robust representation learning and depend heavily on expert-crafted features. Although deep learning offers powerful solutions, it is often criticized for its lack of interpretability. To address these challenges, we propose DeepSelective, a novel end to end deep learning framework for predicting patient prognosis using EHR data, with a strong emphasis on enhancing model interpretability. DeepSelective combines data compression techniques with an innovative feature selection approach, integrating custom-designed modules that work together to improve both accuracy and interpretability. Our experiments demonstrate that DeepSelective not only enhances predictive accuracy but also significantly improves interpretability, making it a valuable tool for clinical decision-making. The source code is freely available at http://www.healthinformaticslab.org/supp/resources.php .
URLs: http://www.healthinformaticslab.org/supp/resources.php
Authors: Michal Lukasik, Lin Chen, Harikrishna Narasimhan, Aditya Krishna Menon, Wittawat Jitkrittum, Felix X. Yu, Sashank J. Reddi, Gang Fu, Mohammadhossein Bateni, Sanjiv Kumar
Abstract: Bipartite ranking is a fundamental supervised learning problem, with the goal of learning a ranking over instances with maximal area under the ROC curve (AUC) against a single binary target label. However, one may often observe multiple binary target labels, e.g., from distinct human annotators. How can one synthesize such labels into a single coherent ranking? In this work, we formally analyze two approaches to this problem -- loss aggregation and label aggregation -- by characterizing their Bayes-optimal solutions. Based on this, we show that while both methods can yield Pareto-optimal solutions, loss aggregation can exhibit label dictatorship: one can inadvertently (and undesirably) favor one label over others. This suggests that label aggregation can be preferable to loss aggregation, which we empirically verify.
Authors: Ruicheng Ao, Gan Luo, David Simchi-Levi, Xinshang Wang
Abstract: Large Language Models (LLMs) are indispensable in today's applications, but their inference procedure -- generating responses by processing text in segments and using a memory-heavy Key-Value (KV) cache -- demands significant computational resources, particularly under memory constraints. This paper formulates LLM inference optimization as a multi-stage online scheduling problem where sequential prompt arrivals and KV cache growth render conventional scheduling ineffective. We develop a fluid dynamics approximation to provide a tractable benchmark that guides algorithm design. Building on this, we propose the Waiting for Accumulated Inference Threshold (WAIT) algorithm, which uses multiple thresholds to schedule incoming prompts optimally when output lengths are known, and extend it to Nested WAIT for cases with unknown output lengths. Theoretical analysis shows that both algorithms achieve near-optimal performance against the fluid benchmark in heavy traffic conditions, balancing throughput, latency, and Time to First Token (TTFT). Experiments with the Llama-7B model on an A100 GPU using both synthetic and real-world datasets demonstrate improved throughput and reduced latency relative to established baselines like vLLM and Sarathi. This work bridges operations research and machine learning, offering a rigorous framework for the efficient deployment of LLMs under memory constraints.
Authors: Pedro Henrique da Costa Avelar, Min Wu, Sophia Tsoka
Abstract: Motivation: Network-based analyses of omics data are widely used, and while many of these methods have been adapted to single-cell scenarios, they often remain memory- and space-intensive. As a result, they are better suited to batch data or smaller datasets. Furthermore, the application of network-based methods in multi-omics often relies on similarity-based networks, which lack structurally-discrete topologies. This limitation may reduce the effectiveness of graph-based methods that were initially designed for topologies with better defined structures. Results: We propose Subset-Contrastive multi-Omics Network Embedding (SCONE), a method that employs contrastive learning techniques on large datasets through a scalable subgraph contrastive approach. By exploiting the pairwise similarity basis of many network-based omics methods, we transformed this characteristic into a strength, developing an approach that aims to achieve scalable and effective analysis. Our method demonstrates synergistic omics integration for cell type clustering in single-cell data. Additionally, we evaluate its performance in a bulk multi-omics integration scenario, where SCONE performs comparable to the state-of-the-art despite utilising limited views of the original data. We anticipate that our findings will motivate further research into the use of subset contrastive methods for omics data.
Authors: Abitha Thankaraj, Yiding Jiang, J. Zico Kolter, Yonatan Bisk
Abstract: The structure of causal language model training assumes that each token can be accurately predicted from the previous context. This contrasts with humans' natural writing and reasoning process, where goals are typically known before the exact argument or phrasings. While this mismatch has been well studied in the literature, the working assumption has been that architectural changes are needed to address this mismatch. We argue that rearranging and processing the training data sequences can allow models to more accurately imitate the true data-generating process, and does not require any other changes to the architecture or training infrastructure. We demonstrate that this technique, Trelawney, and the inference algorithms derived from it allow us to improve performance on several key benchmarks that span planning, algorithmic reasoning, and story generation tasks. Finally, our method naturally enables the generation of long-term goals at no additional cost. We investigate how using the model's goal-generation capability can further improve planning and reasoning. Additionally, we believe Trelawney could potentially open doors to new capabilities beyond the current language modeling paradigm.
Authors: Wei Xiong, Jiarui Yao, Yuhui Xu, Bo Pang, Lei Wang, Doyen Sahoo, Junnan Li, Nan Jiang, Tong Zhang, Caiming Xiong, Hanze Dong
Abstract: Reinforcement learning (RL) has become a prevailing approach for fine-tuning large language models (LLMs) on complex reasoning tasks. Among recent methods, GRPO stands out for its empirical success in training models such as DeepSeek-R1, yet the sources of its effectiveness remain poorly understood. In this work, we revisit GRPO from a reinforce-like algorithm perspective and analyze its core components. Surprisingly, we find that a simple rejection sampling baseline, RAFT, which trains only on positively rewarded samples, yields competitive performance than GRPO and PPO. Our ablation studies reveal that GRPO's main advantage arises from discarding prompts with entirely incorrect responses, rather than from its reward normalization. Motivated by this insight, we propose Reinforce-Rej, a minimal extension of policy gradient that filters both entirely incorrect and entirely correct samples. Reinforce-Rej improves KL efficiency and stability, serving as a lightweight yet effective alternative to more complex RL algorithms. We advocate RAFT as a robust and interpretable baseline, and suggest that future advances should focus on more principled designs for incorporating negative samples, rather than relying on them indiscriminately. Our findings provide guidance for future work in reward-based LLM post-training.
Authors: Yunyang Cao, Juekai Lin, Hongye Wang, Wenhao Li, Bo Jin
Abstract: Temporal Point Processes (TPPs) are widely used for modeling event sequences in various medical domains, such as disease onset prediction, progression analysis, and clinical decision support. Although TPPs effectively capture temporal dynamics, their lack of interpretability remains a critical challenge. Recent advancements have introduced interpretable TPPs. However, these methods fail to incorporate numerical features, thereby limiting their ability to generate precise predictions. To address this issue, we propose Hybrid-Rule Temporal Point Processes (HRTPP), a novel framework that integrates temporal logic rules with numerical features, improving both interpretability and predictive accuracy in event modeling. HRTPP comprises three key components: basic intensity for intrinsic event likelihood, rule-based intensity for structured temporal dependencies, and numerical feature intensity for dynamic probability modulation. To effectively discover valid rules, we introduce a two-phase rule mining strategy with Bayesian optimization. To evaluate our method, we establish a multi-criteria assessment framework, incorporating rule validity, model fitting, and temporal predictive accuracy. Experimental results on real-world medical datasets demonstrate that HRTPP outperforms state-of-the-art interpretable TPPs in terms of predictive performance and clinical interpretability. In case studies, the rules extracted by HRTPP explain the disease progression, offering valuable contributions to medical diagnosis.
Authors: Luis Miguel Pardo, Daniel Sebasti\'an
Abstract: The notion of Erzeugungsgrad was introduced by Joos Heintz in 1983 to bound the number of non-empty cells occurring after a process of quantifier elimination. We extend this notion and the combinatorial bounds of Theorem 2 in Heintz (1983) using the degree for constructible sets defined in Pardo-Sebasti\'an (2022). We show that the Erzeugungsgrad is the key ingredient to connect affine Intersection Theory over algebraically closed fields and the VC-Theory of Computational Learning Theory for families of classifiers given by parameterized families of constructible sets. In particular, we prove that the VC-dimension and the Krull dimension are linearly related up to logarithmic factors based on Intersection Theory. Using this relation, we study the density of correct test sequences in evasive varieties. We apply these ideas to analyze parameterized families of neural networks with rational activation function.
Authors: Jundi Huang, Dawei Zhan
Abstract: Bayesian optimization (BO) is a widely used algorithm for solving expensive black-box optimization problems. However, its performance decreases significantly on high-dimensional problems due to the inherent high-dimensionality of the acquisition function. In the proposed algorithm, we adaptively dropout the variables of the acquisition function along the iterations. By gradually reducing the dimension of the acquisition function, the proposed approach has less and less difficulty to optimize the acquisition function. Numerical experiments demonstrate that AdaDropout effectively tackle high-dimensional challenges and improve solution quality where standard Bayesian optimization methods often struggle. Moreover, it achieves superior results when compared with state-of-the-art high-dimensional Bayesian optimization approaches. This work provides a simple yet efficient solution for high-dimensional expensive optimization.
Authors: Tianwei Ni, Allen Nie, Sapana Chaudhary, Yao Liu, Huzefa Rangwala, Rasool Fakoor
Abstract: Leveraging inference-time search in large language models has proven effective in further enhancing a trained model's capability to solve complex mathematical and reasoning problems. However, this approach significantly increases computational costs and inference time, as the model must generate and evaluate multiple candidate solutions to identify a viable reasoning path. To address this, we propose an effective approach that integrates search capabilities directly into the model by fine-tuning it using both successful (learning) and failed reasoning paths (forgetting) derived from diverse search methods. While fine-tuning the model with these data might seem straightforward, we identify a critical issue: the model's search capability tends to degrade rapidly if fine-tuning is performed naively. We show that this degradation can be substantially mitigated by employing a smaller learning rate. Extensive experiments on the challenging Game-of-24 and Countdown mathematical reasoning benchmarks show that our approach not only outperforms both standard fine-tuning and inference-time search baselines but also significantly reduces inference time by 180$\times$.
Authors: Wei Wanga, Maryam Hakimzadeh, Haihui Ruan, Somdatta Goswami
Abstract: Numerical solvers for partial differential equations (PDEs) face challenges balancing computational cost and accuracy, especially in multiscale and dynamic systems. Neural operators can significantly speed up simulations; however, they often face challenges such as error accumulation and limited generalization in multiphysics problems. This work introduces a novel hybrid framework that integrates physics-informed DeepONet with FEM through domain decomposition. The core innovation lies in adaptively coupling FEM and DeepONet subdomains via a Schwarz alternating method. This methodology strategically allocates computationally demanding regions to a pre-trained Deep Operator Network, while the remaining computational domain is solved through FEM. To address dynamic systems, we integrate the Newmark time-stepping scheme directly into the DeepONet, significantly mitigating error accumulation in long-term simulations. Furthermore, an adaptive subdomain evolution enables the ML-resolved region to expand dynamically, capturing emerging fine-scale features without remeshing. The framework's efficacy has been validated across a range of solid mechanics problems, including static, quasi-static, and dynamic regimes, demonstrating accelerated convergence rates (up to 20% improvement compared to FE-FE approaches), while preserving solution fidelity with error < 1%. Our case studies show that our proposed hybrid solver: (1) maintains solution continuity across subdomain interfaces, (2) reduces computational costs by eliminating fine mesh requirements, (3) mitigates error accumulation in time-dependent simulations, and (4) enables automatic adaptation to evolving physical phenomena. This work bridges the gap between numerical methods and AI-driven surrogates, offering a scalable pathway for high-fidelity simulations in engineering and scientific applications.
Authors: Jiafeng Xiong, Rizos Sakellariou
Abstract: Temporal Graph Networks (TGNs) have demonstrated significant success in dynamic graph tasks such as link prediction and node classification. Both tasks comprise transductive settings, where the model predicts links among known nodes, and in inductive settings, where it generalises learned patterns to previously unseen nodes. Existing TGN designs face a dilemma under these dual scenarios. Anonymous TGNs, which rely solely on temporal and structural information, offer strong inductive generalisation but struggle to distinguish known nodes. In contrast, non-anonymous TGNs leverage node features to excel in transductive tasks yet fail to adapt to new nodes. To address this challenge, we propose Trajectory Encoding TGN (TETGN). Our approach introduces automatically expandable node identifiers (IDs) as learnable temporal positional features and performs message passing over these IDs to capture each node's historical context. By integrating this trajectory-aware module with a standard TGN using multi-head attention, TETGN effectively balances transductive accuracy with inductive generalisation. Experimental results on three real-world datasets show that TETGN significantly outperforms strong baselines on both link prediction and node classification tasks, demonstrating its ability to unify the advantages of anonymous and non-anonymous models for dynamic graph learning.
Authors: Ian Magnusson, Nguyen Tai, Ben Bogin, David Heineman, Jena D. Hwang, Luca Soldaini, Akshita Bhagia, Jiacheng Liu, Dirk Groeneveld, Oyvind Tafjord, Noah A. Smith, Pang Wei Koh, Jesse Dodge
Abstract: Because large language models are expensive to pretrain on different datasets, using smaller-scale experiments to decide on data is crucial for reducing costs. Which benchmarks and methods of making decisions from observed performance at small scale most accurately predict the datasets that yield the best large models? To empower open exploration of this question, we release models, data, and evaluations in DataDecide -- the most extensive open suite of models over differences in data and scale. We conduct controlled pretraining experiments across 25 corpora with differing sources, deduplication, and filtering up to 100B tokens, model sizes up to 1B parameters, and 3 random seeds. We find that the ranking of models at a single, small size (e.g., 150M parameters) is a strong baseline for predicting best models at our larger target scale (1B) (~80% of com parisons correct). No scaling law methods among 8 baselines exceed the compute-decision frontier of single-scale predictions, but DataDecide can measure improvement in future scaling laws. We also identify that using continuous likelihood metrics as proxies in small experiments makes benchmarks including MMLU, ARC, HellaSwag, MBPP, and HumanEval >80% predictable at the target 1B scale with just 0.01% of the compute.
Authors: Raghav Pant, Sikan Li, Xingjian Li, Hassan Iqbal, Krishna Kumar
Abstract: There is increasing interest in solving partial differential equations (PDEs) by casting them as machine learning problems. Recently, there has been a spike in exploring Kolmogorov-Arnold Networks (KANs) as an alternative to traditional neural networks represented by Multi-Layer Perceptrons (MLPs). While showing promise, their performance advantages in physics-based problems remain largely unexplored. Several critical questions persist: Can KANs capture complex physical dynamics and under what conditions might they outperform traditional architectures? In this work, we present a comparative study of KANs and MLPs for learning physical systems governed by PDEs. We assess their performance when applied in deep operator networks (DeepONet) and graph network-based simulators (GNS), and test them on physical problems that vary significantly in scale and complexity. Drawing inspiration from the Kolmogorov Representation Theorem, we examine the behavior of KANs and MLPs across shallow and deep network architectures. Our results reveal that although KANs do not consistently outperform MLPs when configured as deep neural networks, they demonstrate superior expressiveness in shallow network settings, significantly outpacing MLPs in accuracy over our test cases. This suggests that KANs are a promising choice, offering a balance of efficiency and accuracy in applications involving physical systems.
Authors: Yudong Luo, Yangchen Pan, Jiaqi Tan, Pascal Poupart
Abstract: Risk-averse reinforcement learning (RARL) is critical for decision-making under uncertainty, which is especially valuable in high-stake applications. However, most existing works focus on risk measures, e.g., conditional value-at-risk (CVaR), while measures of variability remain underexplored. In this paper, we comprehensively study nine common measures of variability, namely Variance, Gini Deviation, Mean Deviation, Mean-Median Deviation, Standard Deviation, Inter-Quantile Range, CVaR Deviation, Semi_Variance, and Semi_Standard Deviation. Among them, four metrics have not been previously studied in RARL. We derive policy gradient formulas for these unstudied metrics, improve gradient estimation for Gini Deviation, analyze their gradient properties, and incorporate them with the REINFORCE and PPO frameworks to penalize the dispersion of returns. Our empirical study reveals that variance-based metrics lead to unstable policy updates. In contrast, CVaR Deviation and Gini Deviation show consistent performance across different randomness and evaluation domains, achieving high returns while effectively learning risk-averse policies. Mean Deviation and Semi_Standard Deviation are also competitive across different scenarios. This work provides a comprehensive overview of variability measures in RARL, offering practical insights for risk-aware decision-making and guiding future research on risk metrics and RARL algorithms.
Authors: Indu Kant Deo, Rajeev K. Jaiman
Abstract: In this paper, we present a physics-based deep learning framework for data-driven prediction of wave propagation in fluid media. The proposed approach, termed Multistep Integration-Inspired Attention (MI2A), combines a denoising-based convolutional autoencoder for reduced latent representation with an attention-based recurrent neural network with long-short-term memory cells for time evolution of reduced coordinates. This proposed architecture draws inspiration from classical linear multistep methods to enhance stability and long-horizon accuracy in latent-time integration. Despite the efficiency of hybrid neural architectures in modeling wave dynamics, autoregressive predictions are often prone to accumulating phase and amplitude errors over time. To mitigate this issue within the MI2A framework, we introduce a novel loss decomposition strategy that explicitly separates the training loss function into distinct phase and amplitude components. We assess the performance of MI2A against two baseline reduced-order models trained with standard mean-squared error loss: a sequence-to-sequence recurrent neural network and a variant using Luong-style attention. To demonstrate the effectiveness of the MI2A model, we consider three benchmark wave propagation problems of increasing complexity, namely one-dimensional linear convection, the nonlinear viscous Burgers equation, and the two-dimensional Saint-Venant shallow water system. Our results demonstrate that the MI2A framework significantly improves the accuracy and stability of long-term predictions, accurately preserving wave amplitude and phase characteristics. Compared to the standard long-short term memory and attention-based models, MI2A-based deep learning exhibits superior generalization and temporal accuracy, making it a promising tool for real-time wave modeling.
Authors: Lewis Clifton, Xin Tian, Duangdao Palasuwan, Phandee Watanaboonyongcharoen, Ponlapat Rojnuckarin, Nantheera Anantrasirichai
Abstract: White blood cell (WBC) classification assists in assessing immune health and diagnosing various diseases, yet manual classification is labor-intensive and prone to inconsistencies. Recent advancements in deep learning have shown promise over traditional methods; however, challenges such as data imbalance and the computational demands of modern technologies, such as Transformer-based models which do not scale well with input size, limit their practical application. This paper introduces a novel framework that leverages Mamba models integrated with ensemble learning to improve WBC classification. Mamba models, known for their linear complexity, provide a scalable alternative to Transformer-based approaches, making them suitable for deployment in resource-constrained environments. Additionally, we introduce a new WBC dataset, Chula-WBC-8, for benchmarking. Our approach not only validates the effectiveness of Mamba models in this domain but also demonstrates their potential to significantly enhance classification efficiency without compromising accuracy. The source code can be found at https://github.com/LewisClifton/Mamba-WBC-Classification.
URLs: https://github.com/LewisClifton/Mamba-WBC-Classification.
Authors: Matthew Thomas Jackson, Uljad Berdica, Jarek Liesen, Shimon Whiteson, Jakob Nicolaus Foerster
Abstract: Progress in offline reinforcement learning (RL) has been impeded by ambiguous problem definitions and entangled algorithmic designs, resulting in inconsistent implementations, insufficient ablations, and unfair evaluations. Although offline RL explicitly avoids environment interaction, prior methods frequently employ extensive, undocumented online evaluation for hyperparameter tuning, complicating method comparisons. Moreover, existing reference implementations differ significantly in boilerplate code, obscuring their core algorithmic contributions. We address these challenges by first introducing a rigorous taxonomy and a transparent evaluation protocol that explicitly quantifies online tuning budgets. To resolve opaque algorithmic design, we provide clean, minimalistic, single-file implementations of various model-free and model-based offline RL methods, significantly enhancing clarity and achieving substantial speed-ups. Leveraging these streamlined implementations, we propose Unifloral, a unified algorithm that encapsulates diverse prior approaches within a single, comprehensive hyperparameter space, enabling algorithm development in a shared hyperparameter space. Using Unifloral with our rigorous evaluation protocol, we develop two novel algorithms - TD3-AWR (model-free) and MoBRAC (model-based) - which substantially outperform established baselines. Our implementation is publicly available at https://github.com/EmptyJackson/unifloral.
Authors: Cheng-Yen (Wesley), Hsieh, Xinyou Wang, Daiheng Zhang, Dongyu Xue, Fei Ye, Shujian Huang, Zaixiang Zheng, Quanquan Gu
Abstract: Multimodal protein language models (PLMs) integrate sequence and token-based structural information, serving as a powerful foundation for protein modeling, generation, and design. However, the reliance on tokenizing 3D structures into discrete tokens causes substantial loss of fidelity about fine-grained structural details and correlations. In this paper, we systematically elucidate the design space of multimodal PLMs to overcome their limitations. We identify tokenization loss and inaccurate structure token predictions by the PLMs as major bottlenecks. To address these, our proposed design space covers improved generative modeling, structure-aware architectures and representation learning, and data exploration. Our advancements approach finer-grained supervision, demonstrating that token-based multimodal PLMs can achieve robust structural modeling. The effective design methods dramatically improve the structure generation diversity, and notably, folding abilities of our 650M model by reducing the RMSD from 5.52 to 2.36 on PDB testset, even outperforming 3B baselines and on par with the specialized folding models.
Authors: Xiangru Zhu, Penglei Sun, Yaoxian Song, Yanghua Xiao, Zhixu Li, Chengyu Wang, Jun Huang, Bei Yang, Xiaoxiao Xu
Abstract: Accurate interpretation and visualization of human instructions are crucial for text-to-image (T2I) synthesis. However, current models struggle to capture semantic variations from word order changes, and existing evaluations, relying on indirect metrics like text-image similarity, fail to reliably assess these challenges. This often obscures poor performance on complex or uncommon linguistic patterns by the focus on frequent word combinations. To address these deficiencies, we propose a novel metric called SemVarEffect and a benchmark named SemVarBench, designed to evaluate the causality between semantic variations in inputs and outputs in T2I synthesis. Semantic variations are achieved through two types of linguistic permutations, while avoiding easily predictable literal variations. Experiments reveal that the CogView-3-Plus and Ideogram 2 performed the best, achieving a score of 0.2/1. Semantic variations in object relations are less understood than attributes, scoring 0.07/1 compared to 0.17-0.19/1. We found that cross-modal alignment in UNet or Transformers plays a crucial role in handling semantic variations, a factor previously overlooked by a focus on textual encoders. Our work establishes an effective evaluation framework that advances the T2I synthesis community's exploration of human instruction understanding. Our benchmark and code are available at https://github.com/zhuxiangru/SemVarBench .
Authors: Vikranth Udandarao, Noel Abraham Tiju, Muthuraj Vairamuthu, Harsh Mistry, Dhruv Kumar
Abstract: In this paper, we present Roamify, an Artificial Intelligence powered travel assistant that aims to ease the process of travel planning. We have tested and used multiple Large Language Models like Llama and T5 to generate personalised itineraries per user preferences. Results from user surveys highlight the preference for AI powered mediums over existing methods to help in travel planning across all user age groups. These results firmly validate the potential need of such a travel assistant. We highlight the two primary design considerations for travel assistance: D1) incorporating a web-scraping method to gather up-to-date news articles about destinations from various blog sources, which significantly improves our itinerary suggestions, and D2) utilising user preferences to create customised travel experiences along with a recommendation system which changes the itinerary according to the user needs. Our findings suggest that Roamify has the potential to improve and simplify how users across multiple age groups plan their travel experiences.
Authors: Ning Li, Jingran Zhang, Justin Cui
Abstract: Large language models (LLMs) have demonstrated remarkable effectiveness in completing various tasks such as reasoning, translation, and question answering. However the issue of factual incorrect content in LLM-generated responses remains a persistent challenge. In this study, we evaluate both proprietary and open-source LLMs on their ability to respond with relevant research papers and accurate links to articles hosted on the arXiv platform, based on high level prompts. To facilitate this evaluation, we introduce arXivBench, a benchmark specifically designed to assess LLM performance across eight major subject categories on arXiv and five subfields within computer science, one of the most popular categories among them. Our findings reveal a concerning accuracy of LLM-generated responses depending on the subject, with some subjects experiencing significantly lower accuracy than others. Notably, Claude-3.5-Sonnet exhibits a substantial advantage in generating both relevant and accurate responses. And interestingly, most LLMs achieve a much higher accuracy in the Artificial Intelligence sub-field than other sub-fields. This benchmark provides a standardized tool for evaluating the reliability of LLM-generated scientific responses, promoting more dependable use of LLMs in academic and research environments. Our code is open-sourced at https://github.com/arxivBenchLLM/arXivBench and our dataset is available on huggingface at https://huggingface.co/datasets/arXivBenchLLM/arXivBench.
URLs: https://github.com/arxivBenchLLM/arXivBench, https://huggingface.co/datasets/arXivBenchLLM/arXivBench.
Authors: Eya Mhedhbi, Youssef Mourchid, Alice Othmani
Abstract: This paper introduces a cutting-edge method for enhancing recommender systems through the integration of generative self-supervised learning (SSL) with a Residual Graph Transformer. Our approach emphasizes the importance of superior data enhancement through the use of pertinent pretext tasks, automated through rationale-aware SSL to distill clear ways of how users and items interact. The Residual Graph Transformer incorporates a topology-aware transformer for global context and employs residual connections to improve graph representation learning. Additionally, an auto-distillation process refines self-supervised signals to uncover consistent collaborative rationales. Experimental evaluations on multiple datasets demonstrate that our approach consistently outperforms baseline methods.
Authors: Anirudhan Badrinath, Prabhat Agarwal, Laksh Bhasin, Jaewon Yang, Jiajing Xu, Charles Rosenberg
Abstract: Generative retrieval methods utilize generative sequential modeling techniques, such as transformers, to generate candidate items for recommender systems. These methods have demonstrated promising results in academic benchmarks, surpassing traditional retrieval models like two-tower architectures. However, current generative retrieval methods lack the scalability required for industrial recommender systems, and they are insufficiently flexible to satisfy the multiple metric requirements of modern systems. This paper introduces PinRec, a novel generative retrieval model developed for applications at Pinterest. PinRec utilizes outcome-conditioned generation, enabling modelers to specify how to balance various outcome metrics, such as the number of saves and clicks, to effectively align with business goals and user exploration. Additionally, PinRec incorporates multi-token generation to enhance output diversity while optimizing generation. Our experiments demonstrate that PinRec can successfully balance performance, diversity, and efficiency, delivering a significant positive impact to users using generative models. This paper marks a significant milestone in generative retrieval, as it presents, to our knowledge, the first rigorous study on implementing generative retrieval at the scale of Pinterest.
Authors: Yijun Liang, Ming Li, Chenrui Fan, Ziyue Li, Dang Nguyen, Kwesi Cobbina, Shweta Bhardwaj, Jiuhai Chen, Fuxiao Liu, Tianyi Zhou
Abstract: Color plays an important role in human perception and usually provides critical clues in visual reasoning. However, it is unclear whether and how vision-language models (VLMs) can perceive, understand, and leverage color as humans. This paper introduces ColorBench, an innovative benchmark meticulously crafted to assess the capabilities of VLMs in color understanding, including color perception, reasoning, and robustness. By curating a suite of diverse test scenarios, with grounding in real applications, ColorBench evaluates how these models perceive colors, infer meanings from color-based cues, and maintain consistent performance under varying color transformations. Through an extensive evaluation of 32 VLMs with varying language models and vision encoders, our paper reveals some undiscovered findings: (i) The scaling law (larger models are better) still holds on ColorBench, while the language model plays a more important role than the vision encoder. (ii) However, the performance gaps across models are relatively small, indicating that color understanding has been largely neglected by existing VLMs. (iii) CoT reasoning improves color understanding accuracies and robustness, though they are vision-centric tasks. (iv) Color clues are indeed leveraged by VLMs on ColorBench but they can also mislead models in some tasks. These findings highlight the critical limitations of current VLMs and underscore the need to enhance color comprehension. Our ColorBenchcan serve as a foundational tool for advancing the study of human-level color understanding of multimodal AI.
Authors: Yuhang Yao, Haixin Wang, Yibo Chen, Jiawen Wang, Min Chang Jordan Ren, Bosheng Ding, Salman Avestimehr, Chaoyang He
Abstract: AI Agents powered by Large Language Models are transforming the world through enormous applications. A super agent has the potential to fulfill diverse user needs, such as summarization, coding, and research, by accurately understanding user intent and leveraging the appropriate tools to solve tasks. However, to make such an agent viable for real-world deployment and accessible at scale, significant optimizations are required to ensure high efficiency and low cost. This paper presents a design of the Super Agent System. Upon receiving a user prompt, the system first detects the intent of the user, then routes the request to specialized task agents with the necessary tools or automatically generates agentic workflows. In practice, most applications directly serve as AI assistants on edge devices such as phones and robots. As different language models vary in capability and cloud-based models often entail high computational costs, latency, and privacy concerns, we then explore the hybrid mode where the router dynamically selects between local and cloud models based on task complexity. Finally, we introduce the blueprint of an on-device super agent enhanced with cloud. With advances in multi-modality models and edge hardware, we envision that most computations can be handled locally, with cloud collaboration only as needed. Such architecture paves the way for super agents to be seamlessly integrated into everyday life in the near future.
Authors: Pardis Moradbeiki, Mohammad Ali Zare Chahooki
Abstract: As the popularity and reach of social networks continue to surge, a vast reservoir of opinions and sentiments across various subjects inundates these platforms. Among these, X social network (formerly Twitter) stands as a juggernaut, boasting approximately 420 million active users. Extracting users' emotional and mental states from their expressed opinions on social media has become a common pursuit. While past methodologies predominantly focused on the textual content of messages to analyze user sentiment, the interactive nature of these platforms suggests a deeper complexity. This study employs hybrid methodologies, integrating textual analysis, profile examination, follower analysis, and emotion dissemination patterns. Initially, user interactions are leveraged to refine emotion classification within messages, encompassing exchanges where users respond to each other. Introducing the concept of a communication tree, a model is extracted to map these interactions. Subsequently, users' bios and interests from this tree are juxtaposed with message text to enrich analysis. Finally, influential figures are identified among users' followers in the communication tree, categorized into different topics to gauge interests. The study highlights that traditional sentiment analysis methodologies, focusing solely on textual content, are inadequate in discerning sentiment towards significant events, notably the presidential election. Comparative analysis with conventional methods reveals a substantial improvement in accuracy with the incorporation of emotion distribution patterns and user profiles. The proposed approach yields a 12% increase in accuracy with emotion distribution patterns and a 15% increase when considering user profiles, underscoring its efficacy in capturing nuanced sentiment dynamics.
Authors: Zichao Yu, Zhen Zou, Guojiang Shao, Chengwei Zhang, Shengze Xu, Jie Huang, Feng Zhao, Xiaodong Cun, Wenyi Zhang
Abstract: Diffusion models have demonstrated remarkable success in generative tasks, yet their iterative denoising process results in slow inference, limiting their practicality. While existing acceleration methods exploit the well-known U-shaped similarity pattern between adjacent steps through caching mechanisms, they lack theoretical foundation and rely on simplistic computation reuse, often leading to performance degradation. In this work, we provide a theoretical understanding by analyzing the denoising process through the second-order Adams-Bashforth method, revealing a linear relationship between the outputs of consecutive steps. This analysis explains why the outputs of adjacent steps exhibit a U-shaped pattern. Furthermore, extending Adams-Bashforth method to higher order, we propose a novel caching-based acceleration approach for diffusion models, instead of directly reusing cached results, with a truncation error bound of only \(O(h^k)\) where $h$ is the step size. Extensive validation across diverse image and video diffusion models (including HunyuanVideo and FLUX.1-dev) with various schedulers demonstrates our method's effectiveness in achieving nearly $3\times$ speedup while maintaining original performance levels, offering a practical real-time solution without compromising generation quality.
Authors: Federico Tiblias, Anna Schroeder, Yue Zhang, Mariami Gachechiladze, Iryna Gurevych
Abstract: Quantum machine learning (QML) is a discipline that seeks to transfer the advantages of quantum computing to data-driven tasks. However, many studies rely on toy datasets or heavy feature reduction, raising concerns about their scalability. Progress is further hindered by hardware limitations and the significant costs of encoding dense vector representations on quantum devices. To address these challenges, we propose an efficient approach called Hamiltonian classifier that circumvents the costs associated with data encoding by mapping inputs to a finite set of Pauli strings and computing predictions as their expectation values. In addition, we introduce two classifier variants with different scaling in terms of parameters and sample complexity. We evaluate our approach on text and image classification tasks, against well-established classical and quantum models. The Hamiltonian classifier delivers performance comparable to or better than these methods. Notably, our method achieves logarithmic complexity in both qubits and quantum gates, making it well-suited for large-scale, real-world applications. We make our implementation available on GitHub.
Authors: Yijun Liu
Abstract: Recent advances in recommender systems have highlighted the complementary strengths of generative modeling and pretrained language models. We propose a hybrid framework that augments the Hierarchical Sequential Transduction Unit (HSTU) generative recommender with BLaIR -- a contrastive text embedding model. This integration enriches item representations with semantic signals from textual metadata while preserving HSTU's powerful sequence modeling capabilities. We evaluate our method on two domains from the Amazon Reviews 2023 dataset, comparing it against the original HSTU and a variant that incorporates embeddings from OpenAI's state-of-the-art text-embedding-3-large model. While the OpenAI embedding model is likely trained on a substantially larger corpus with significantly more parameters, our lightweight BLaIR-enhanced approach -- pretrained on domain-specific data -- consistently achieves better performance, highlighting the effectiveness of contrastive text embeddings in compute-efficient settings.
Authors: Daniel Kyselica, Tom\'a\v{s} Hrob\'ar, Ji\v{r}\'i \v{S}ilha, Roman \v{D}urikovi\v{c}, Marek \v{S}uppa
Abstract: The characterization and analysis of light curves are vital for understanding the physical and rotational properties of artificial space objects such as satellites, rocket stages, and space debris. This paper introduces the Light Curve Dataset Creator (LCDC), a Python-based toolkit designed to facilitate the preprocessing, analysis, and machine learning applications of light curve data. LCDC enables seamless integration with publicly available datasets, such as the newly introduced Mini Mega Tortora (MMT) database. Moreover, it offers data filtering, transformation, as well as feature extraction tooling. To demonstrate the toolkit's capabilities, we created the first standardized dataset for rocket body classification, RoBo6, which was used to train and evaluate several benchmark machine learning models, addressing the lack of reproducibility and comparability in recent studies. Furthermore, the toolkit enables advanced scientific analyses, such as surface characterization of the Atlas 2AS Centaur and the rotational dynamics of the Delta 4 rocket body, by streamlining data preprocessing, feature extraction, and visualization. These use cases highlight LCDC's potential to advance space debris characterization and promote sustainable space exploration. Additionally, they highlight the toolkit's ability to enable AI-focused research within the space debris community.
Authors: Gon\c{c}alo Gon\c{c}alves, Nikki Arendse, Doogesh Kodi Ramanah, Rados{\l}aw Wojtak
Abstract: Strongly lensed supernovae are a promising new probe to obtain independent measurements of the Hubble constant (${H_0}$). In this work, we employ simulated gravitationally lensed Type Ia supernovae (glSNe Ia) to train our machine learning (ML) pipeline to constrain $H_0$. We simulate image time-series of glSNIa, as observed with the upcoming Nancy Grace Roman Space Telescope, that we employ for training an ensemble of five convolutional neural networks (CNNs). The outputs of this ensemble network are combined with a simulation-based inference (SBI) framework to quantify the uncertainties on the network predictions and infer full posteriors for the $H_0$ estimates. We illustrate that the combination of multiple glSN systems enhances constraint precision, providing a $4.4\%$ estimate of $H_0$ based on 100 simulated systems, which is in agreement with the ground truth. This research highlights the potential of leveraging the capabilities of ML with glSNe systems to obtain a pipeline capable of fast and automated $H_0$ measurements.
Authors: Yaroslav Gusev, Vitaly Vanchurin
Abstract: We apply the physics-learning duality to molecular systems by complementing the physical description of interacting particles with a dual learning description, where each particle is modeled as an agent minimizing a loss function. In the traditional physics framework, the equations of motion are derived from the Lagrangian function, while in the learning framework, the same equations emerge from learning dynamics driven by the agent loss function. The loss function depends on scalar quantities that describe invariant properties of all other agents or particles. To demonstrate this approach, we first infer the loss functions of oxygen and hydrogen directly from a dataset generated by the CP2K physics-based simulation of water molecules. We then employ the loss functions to develop a learning-based simulation of water molecules, which achieves comparable accuracy while being significantly more computationally efficient than standard physics-based simulations.
Authors: Julian Cremer, Ross Irwin, Alessandro Tibot, Jon Paul Janet, Simon Olsson, Djork-Arn\'e Clevert
Abstract: We introduce FLOWR, a novel structure-based framework for the generation and optimization of three-dimensional ligands. FLOWR integrates continuous and categorical flow matching with equivariant optimal transport, enhanced by an efficient protein pocket conditioning. Alongside FLOWR, we present SPINDR, a thoroughly curated dataset comprising ligand-pocket co-crystal complexes specifically designed to address existing data quality issues. Empirical evaluations demonstrate that FLOWR surpasses current state-of-the-art diffusion- and flow-based methods in terms of PoseBusters-validity, pose accuracy, and interaction recovery, while offering a significant inference speedup, achieving up to 70-fold faster performance. In addition, we introduce FLOWR.multi, a highly accurate multi-purpose model allowing for the targeted sampling of novel ligands that adhere to predefined interaction profiles and chemical substructures for fragment-based design without the need of re-training or any re-sampling strategies
Authors: Omar Montasser, Abhishek Shetty, Nikita Zhivotovskiy
Abstract: We revisit online binary classification by shifting the focus from competing with the best-in-class binary loss to competing against relaxed benchmarks that capture smoothed notions of optimality. Instead of measuring regret relative to the exact minimal binary error -- a standard approach that leads to worst-case bounds tied to the Littlestone dimension -- we consider comparing with predictors that are robust to small input perturbations, perform well under Gaussian smoothing, or maintain a prescribed output margin. Previous examples of this were primarily limited to the hinge loss. Our algorithms achieve regret guarantees that depend only on the VC dimension and the complexity of the instance space (e.g., metric entropy), and notably, they incur only an $O(\log(1/\gamma))$ dependence on the generalized margin $\gamma$. This stands in contrast to most existing regret bounds, which typically exhibit a polynomial dependence on $1/\gamma$. We complement this with matching lower bounds. Our analysis connects recent ideas from adversarial robustness and smoothed online learning.
Authors: Srivathsan Amruth
Abstract: SPREV, short for hyperSphere Reduced to two-dimensional Regular Polygon for Visualisation, is a novel dimensionality reduction technique developed to address the challenges of reducing dimensions and visualizing labeled datasets that exhibit a unique combination of three characteristics: small class size, high dimensionality, and low sample size. SPREV is designed not only to uncover but also to visually represent hidden patterns within such datasets. Its distinctive integration of geometric principles, adapted for discrete computational environments, makes it an indispensable tool in the modern data science toolkit, enabling users to identify trends, extract insights, and navigate complex data efficiently and effectively.
Authors: Afra Amini, Tim Vieira, Ryan Cotterell
Abstract: Estimating the Kullback--Leibler (KL) divergence between language models has many applications, e.g., reinforcement learning from human feedback (RLHF), interpretability, and knowledge distillation. However, computing the exact KL divergence between two arbitrary language models is intractable. Thus, practitioners often resort to the use of sampling-based estimators. While it is easy to fashion a simple Monte Carlo (MC) estimator that provides an unbiased estimate of the KL divergence between language models, this estimator notoriously suffers from high variance, and can even result in a negative estimate of the KL divergence, a non-negative quantity. In this paper, we introduce a Rao--Blackwellized estimator that is also unbiased and provably has variance less than or equal to that of the standard Monte Carlo estimator. In an empirical study on sentiment-controlled fine-tuning, we show that our estimator provides more stable KL estimates and reduces variance substantially in practice. Additionally, we derive an analogous Rao--Blackwellized estimator of the gradient of the KL divergence, which leads to more stable training and produces models that more frequently appear on the Pareto frontier of reward vs. KL compared to the ones trained with the MC estimator of the gradient.
Authors: Saif Punjwani, Larry Heck
Abstract: Large language models (LLMs) have demonstrated remarkable reasoning capabilities when prompted with strategies such as Chain-of-Thought (CoT). However, these approaches focus on token-level output without considering internal weight dynamics. We introduce Weight-of-Thought (WoT) reasoning, a novel approach that examines neural network weights before inference to identify reasoning pathways. Unlike existing methods, WoT explores the weight space through graph-based message passing, multi-step reasoning processes, and attention mechanisms. Our implementation creates an interconnected graph of reasoning nodes. Experiments on diverse reasoning tasks (syllogistic, mathematical, algebraic, combinatorial, and geometric) demonstrate that WoT achieves superior performance compared to traditional methods, particularly for complex problems. This approach leads to both improved performance and greater interpretability of the reasoning process, offering a promising direction for enhancing LLM reasoning capabilities.
Authors: Max Daniels
Abstract: We investigate stochastic interpolation, a recently introduced framework for high dimensional sampling which bears many similarities to diffusion modeling. Stochastic interpolation generates a data sample by first randomly initializing a particle drawn from a simple base distribution, then simulating deterministic or stochastic dynamics such that in finite time the particle's distribution converges to the target. We show that for a Gaussian base distribution and a strongly log-concave target distribution, the stochastic interpolation flow map is Lipschitz with a sharp constant which matches that of Caffarelli's theorem for optimal transport maps. We are further able to construct Lipschitz transport maps between non-Gaussian distributions, generalizing some recent constructions in the literature on transport methods for establishing functional inequalities. We discuss the practical implications of our theorem for the sampling and estimation problems required by stochastic interpolation.
Authors: Lingyu Kong, Nima Shoghi, Guoxiang Hu, Pan Li, Victor Fung
Abstract: Geometric machine learning models such as graph neural networks have achieved remarkable success in recent years in chemical and materials science research for applications such as high-throughput virtual screening and atomistic simulations. The success of these models can be attributed to their ability to effectively learn latent representations of atomic structures directly from the training data. Conversely, this also results in high data requirements for these models, hindering their application to problems which are data sparse which are common in this domain. To address this limitation, there is a growing development in the area of pre-trained machine learning models which have learned general, fundamental, geometric relationships in atomistic data, and which can then be fine-tuned to much smaller application-specific datasets. In particular, models which are pre-trained on diverse, large-scale atomistic datasets have shown impressive generalizability and flexibility to downstream applications, and are increasingly referred to as atomistic foundation models. To leverage the untapped potential of these foundation models, we introduce MatterTune, a modular and extensible framework that provides advanced fine-tuning capabilities and seamless integration of atomistic foundation models into downstream materials informatics and simulation workflows, thereby lowering the barriers to adoption and facilitating diverse applications in materials science. In its current state, MatterTune supports a number of state-of-the-art foundation models such as ORB, MatterSim, JMP, and EquformerV2, and hosts a wide range of features including a modular and flexible design, distributed and customizable fine-tuning, broad support for downstream informatics tasks, and more.
Authors: Sanchita Ghosh, Tanushree Roy
Abstract: Optimal charging of electric vehicle (EVs) depends heavily on reliable sensor measurements from the battery pack to the cloud-controller of the smart charging station. However, an adversary could corrupt the voltage sensor data during transmission, potentially causing local to wide-scale disruptions. Therefore, it is essential to detect sensor cyberattacks in real-time to ensure secure EV charging, and the developed algorithms must be readily adaptable to variations, including pack configurations. To tackle these challenges, we propose adaptable fine-tuning of an XgBoost-based cell-level model using limited pack-level data to use for voltage prediction and residual generation. We used battery cell and pack data from high-fidelity charging experiments in PyBaMM and `liionpack' package to train and test the detection algorithm. The algorithm's performance has been evaluated for two large-format battery packs under sensor swapping and replay attacks. The simulation results also highlight the adaptability and efficacy of our proposed detection algorithm.
Authors: Sina Elahimanesh, Mohammadali Mohammadkhani, Shohreh Kasaei
Abstract: In contemporary society, widespread social media usage is evident in people's daily lives. Nevertheless, disparities in emotional expressions between the real world and online platforms can manifest. We comprehensively analyzed Persian community on X to explore this phenomenon. An innovative pipeline was designed to measure the similarity between emotions in the real world compared to social media. Accordingly, recent tweets and images of participants were gathered and analyzed using Transformers-based text and image sentiment analysis modules. Each participant's friends also provided insights into the their real-world emotions. A distance criterion was used to compare real-world feelings with virtual experiences. Our study encompassed N=105 participants, 393 friends who contributed their perspectives, over 8,300 collected tweets, and 2,000 media images. Results indicated a 28.67% similarity between images and real-world emotions, while tweets exhibited a 75.88% alignment with real-world feelings. Additionally, the statistical significance confirmed that the observed disparities in sentiment proportions.
Authors: Gokul Raju Govinda Raju, Nikola Zubi\'c, Marco Cannici, Davide Scaramuzza
Abstract: With their motion-responsive nature, event-based cameras offer significant advantages over traditional cameras for optical flow estimation. While deep learning has improved upon traditional methods, current neural networks adopted for event-based optical flow still face temporal and spatial reasoning limitations. We propose Perturbed State Space Feature Encoders (P-SSE) for multi-frame optical flow with event cameras to address these challenges. P-SSE adaptively processes spatiotemporal features with a large receptive field akin to Transformer-based methods, while maintaining the linear computational complexity characteristic of SSMs. However, the key innovation that enables the state-of-the-art performance of our model lies in our perturbation technique applied to the state dynamics matrix governing the SSM system. This approach significantly improves the stability and performance of our model. We integrate P-SSE into a framework that leverages bi-directional flows and recurrent connections, expanding the temporal context of flow prediction. Evaluations on DSEC-Flow and MVSEC datasets showcase P-SSE's superiority, with 8.48% and 11.86% improvements in EPE performance, respectively.
Authors: F. A. Rizvi, T. Navojith, A. M. N. H. Adhikari, W. P. U. Senevirathna, Dharshana Kasthurirathna, Lakmini Abeywardhana
Abstract: Brand reputation in the banking sector is maintained through insightful analysis of customer opinion on code-mixed and multilingual content. Conventional NLP models misclassify or ignore code-mixed text, when mix with low resource languages such as Sinhala-English and fail to capture domain-specific knowledge. This study introduces a hybrid NLP method to improve keyword extraction, content filtering, and aspect-based classification of banking content. Keyword extraction in English is performed with a hybrid approach comprising a fine-tuned SpaCy NER model, FinBERT-based KeyBERT embeddings, YAKE, and EmbedRank, which results in a combined accuracy of 91.2%. Code-mixed and Sinhala keywords are extracted using a fine-tuned XLM-RoBERTa model integrated with a domain-specific Sinhala financial vocabulary, and it results in an accuracy of 87.4%. To ensure data quality, irrelevant comment filtering was performed using several models, with the BERT-base-uncased model achieving 85.2% for English and XLM-RoBERTa 88.1% for Sinhala, which was better than GPT-4o, SVM, and keyword-based filtering. Aspect classification followed the same pattern, with the BERT-base-uncased model achieving 87.4% for English and XLM-RoBERTa 85.9% for Sinhala, both exceeding GPT-4 and keyword-based approaches. These findings confirm that fine-tuned transformer models outperform traditional methods in multilingual financial text analysis. The present framework offers an accurate and scalable solution for brand reputation monitoring in code-mixed and low-resource banking environments.
Authors: Haoyu Ji, Yalan Song, Tadd Bindas, Chaopeng Shen, Yuan Yang, Ming Pan, Jiangtao Liu, Farshid Rahmani, Ather Abbas, Hylke Beck, Yoshihide Wada, Kathryn Lawson
Abstract: To track rapid changes within our water sector, Global Water Models (GWMs) need to realistically represent hydrologic systems' response patterns - such as baseflow fraction - but are hindered by their limited ability to learn from data. Here we introduce a high-resolution physics-embedded big-data-trained model as a breakthrough in reliably capturing characteristic hydrologic response patterns ('signatures') and their shifts. By realistically representing the long-term water balance, the model revealed widespread shifts - up to ~20% over 20 years - in fundamental green-blue-water partitioning and baseflow ratios worldwide. Shifts in these response patterns, previously considered static, contributed to increasing flood risks in northern mid-latitudes, heightening water supply stresses in southern subtropical regions, and declining freshwater inputs to many European estuaries, all with ecological implications. With more accurate simulations at monthly and daily scales than current operational systems, this next-generation model resolves large, nonlinear seasonal runoff responses to rainfall ('elasticity') and streamflow flashiness in semi-arid and arid regions. These metrics highlight regions with management challenges due to large water supply variability and high climate sensitivity, but also provide tools to forecast seasonal water availability. This capability newly enables global-scale models to deliver reliable and locally relevant insights for water management.
Authors: Avinash Kumar, Shashank Nag, Jason Clemons, Lizy John, Poulami Das
Abstract: Deploying large language models (LLMs) presents critical challenges due to the inherent trade-offs associated with key performance metrics, such as latency, accuracy, and throughput. Typically, gains in one metric is accompanied with degradation in others. Early-Exit LLMs (EE-LLMs) efficiently navigate this trade-off space by skipping some of the later model layers when it confidently finds an output token early, thus reducing latency without impacting accuracy. However, as the early exits taken depend on the task and are unknown apriori to request processing, EE-LLMs conservatively load the entire model, limiting resource savings and throughput. Also, current frameworks statically select a model for a user task, limiting our ability to adapt to changing nature of the input queries. We propose HELIOS to address these challenges. First, HELIOS shortlists a set of candidate LLMs, evaluates them using a subset of prompts, gathering telemetry data in real-time. Second, HELIOS uses the early exit data from these evaluations to greedily load the selected model only up to a limited number of layers. This approach yields memory savings which enables us to process more requests at the same time, thereby improving throughput. Third, HELIOS monitors and periodically reassesses the performance of the candidate LLMs and if needed, switches to another model that can service incoming queries more efficiently (such as using fewer layers without lowering accuracy). Our evaluations show that HELIOS achieves 1.48$\times$ throughput, 1.10$\times$ energy-efficiency, 1.39$\times$ lower response time, and 3.7$\times$ improvements in inference batch sizes compared to the baseline, when optimizing for the respective service level objectives.
Authors: Kien X. Nguyen, Bao Bach, Ilya Safro
Abstract: Quantum Approximate Optimization Algorithm (QAOA) is one of the most promising candidates to achieve the quantum advantage in solving combinatorial optimization problems. The process of finding a good set of variational parameters in the QAOA circuit has proven to be challenging due to multiple factors, such as barren plateaus. As a result, there is growing interest in exploiting parameter transferability, where parameter sets optimized for one problem instance are transferred to another that could be more complex either to estimate the solution or to serve as a warm start for further optimization. But can we transfer parameters from one class of problems to another? Leveraging parameter sets learned from a well-studied class of problems could help navigate the less studied one, reducing optimization overhead and mitigating performance pitfalls. In this paper, we study whether pretrained QAOA parameters of MaxCut can be used as is or to warm start the Maximum Independent Set (MIS) circuits. Specifically, we design machine learning models to find good donor candidates optimized on MaxCut and apply their parameters to MIS acceptors. Our experimental results show that such parameter transfer can significantly reduce the number of optimization iterations required while achieving comparable approximation ratios.
Authors: Ankit Kumar Shaw (Tsinghua University), Kun Jiang (Tsinghua University), Tuopu Wen (Tsinghua University), Chandan Kumar Sah (Beihang University), Yining Shi (Tsinghua University), Mengmeng Yang (Tsinghua University), Diange Yang (Tsinghua University), Xiaoli Lian (Beihang University)
Abstract: The rapid growth of intelligent connected vehicles (ICVs) and integrated vehicle-road-cloud systems has increased the demand for accurate, real-time HD map updates. However, ensuring map reliability remains challenging due to inconsistencies in crowdsourced data, which suffer from motion blur, lighting variations, adverse weather, and lane marking degradation. This paper introduces CleanMAP, a Multimodal Large Language Model (MLLM)-based distillation framework designed to filter and refine crowdsourced data for high-confidence HD map updates. CleanMAP leverages an MLLM-driven lane visibility scoring model that systematically quantifies key visual parameters, assigning confidence scores (0-10) based on their impact on lane detection. A novel dynamic piecewise confidence-scoring function adapts scores based on lane visibility, ensuring strong alignment with human evaluations while effectively filtering unreliable data. To further optimize map accuracy, a confidence-driven local map fusion strategy ranks and selects the top-k highest-scoring local maps within an optimal confidence range (best score minus 10%), striking a balance between data quality and quantity. Experimental evaluations on a real-world autonomous vehicle dataset validate CleanMAP's effectiveness, demonstrating that fusing the top three local maps achieves the lowest mean map update error of 0.28m, outperforming the baseline (0.37m) and meeting stringent accuracy thresholds (<= 0.32m). Further validation with real-vehicle data confirms 84.88% alignment with human evaluators, reinforcing the model's robustness and reliability. This work establishes CleanMAP as a scalable and deployable solution for crowdsourced HD map updates, ensuring more precise and reliable autonomous navigation. The code will be available at https://Ankit-Zefan.github.io/CleanMap/
Authors: Xiulong Liu, Anurag Kumar, Paul Calamia, Sebastia V. Amengual, Calvin Murdock, Ishwarya Ananthabhotla, Philip Robinson, Eli Shlizerman, Vamsi Krishna Ithapu, Ruohan Gao
Abstract: In mixed reality applications, a realistic acoustic experience in spatial environments is as crucial as the visual experience for achieving true immersion. Despite recent advances in neural approaches for Room Impulse Response (RIR) estimation, most existing methods are limited to the single environment on which they are trained, lacking the ability to generalize to new rooms with different geometries and surface materials. We aim to develop a unified model capable of reconstructing the spatial acoustic experience of any environment with minimum additional measurements. To this end, we present xRIR, a framework for cross-room RIR prediction. The core of our generalizable approach lies in combining a geometric feature extractor, which captures spatial context from panorama depth images, with a RIR encoder that extracts detailed acoustic features from only a few reference RIR samples. To evaluate our method, we introduce ACOUSTICROOMS, a new dataset featuring high-fidelity simulation of over 300,000 RIRs from 260 rooms. Experiments show that our method strongly outperforms a series of baselines. Furthermore, we successfully perform sim-to-real transfer by evaluating our model on four real-world environments, demonstrating the generalizability of our approach and the realism of our dataset.
Authors: Radin Cheraghi, Amir Mohammad Mahfoozi, Sepehr Zolfaghari, Mohammadshayan Shabani, Maryam Ramezani, Hamid R. Rabiee
Abstract: Recommending items to users has long been a fundamental task, and studies have tried to improve it ever since. Most well-known models commonly employ representation learning to map users and items into a unified embedding space for matching assessment. These approaches have primary limitations, especially when dealing with explicit feedback and sparse data contexts. Two primary limitations are their proneness to overfitting and failure to incorporate epistemic uncertainty in predictions. To address these problems, we propose a novel Bayesian Deep Ensemble Collaborative Filtering method named BDECF. To improve model generalization and quality, we utilize Bayesian Neural Networks, which incorporate uncertainty within their weight parameters. In addition, we introduce a new interpretable non-linear matching approach for the user and item embeddings, leveraging the advantages of the attention mechanism. Furthermore, we endorse the implementation of an ensemble-based supermodel to generate more robust and reliable predictions, resulting in a more complete model. Empirical evaluation through extensive experiments and ablation studies across a range of publicly accessible real-world datasets with differing sparsity characteristics confirms our proposed method's effectiveness and the importance of its components.
Authors: Amirhosein Chahe, Lifeng Zhou
Abstract: Vision-language models (VLMs) show promise for autonomous driving but often lack transparent reasoning capabilities that are critical for safety. We investigate whether explicitly modeling reasoning during fine-tuning enhances VLM performance on driving decision tasks. Using GPT-4o, we generate structured reasoning chains for driving scenarios from the DriveLM benchmark with category-specific prompting strategies. We compare reasoning-based fine-tuning, answer-only fine-tuning, and baseline instruction-tuned models across multiple small VLM families (Llama 3.2, Llava 1.5, and Qwen 2.5VL). Our results demonstrate that reasoning-based fine-tuning consistently outperforms alternatives, with Llama3.2-11B-reason achieving the highest performance. Models fine-tuned with reasoning show substantial improvements in accuracy and text generation quality, suggesting explicit reasoning enhances internal representations for driving decisions. These findings highlight the importance of transparent decision processes in safety-critical domains and offer a promising direction for developing more interpretable autonomous driving systems.
Authors: Qixu Chen, Yeye He, Raymond Chi-Wing Wong, Weiwei Cui, Song Ge, Haidong Zhang, Dongmei Zhang, Surajit Chaudhuri
Abstract: Data cleaning is a long-standing challenge in data management. While powerful logic and statistical algorithms have been developed to detect and repair data errors in tables, existing algorithms predominantly rely on domain-experts to first manually specify data-quality constraints specific to a given table, before data cleaning algorithms can be applied. In this work, we propose a new class of data-quality constraints that we call Semantic-Domain Constraints, which can be reliably inferred and automatically applied to any tables, without requiring domain-experts to manually specify on a per-table basis. We develop a principled framework to systematically learn such constraints from table corpora using large-scale statistical tests, which can further be distilled into a core set of constraints using our optimization framework, with provable quality guarantees. Extensive evaluations show that this new class of constraints can be used to both (1) directly detect errors on real tables in the wild, and (2) augment existing expert-driven data-cleaning techniques as a new class of complementary constraints. Our extensively labeled benchmark dataset with 2400 real data columns, as well as our code are available at https://github.com/qixuchen/AutoTest to facilitate future research.
Authors: Gene Tangtartharakul, Katherine R. Storrs
Abstract: Visual Language Models (VLMs) show remarkable performance in visual reasoning tasks, successfully tackling college-level challenges that require high-level understanding of images. However, some recent reports of VLMs struggling to reason about elemental visual concepts like orientation, position, continuity, and occlusion suggest a potential gulf between human and VLM vision. Here we use the toolkit of neuropsychology to systematically assess the capabilities of three state-of-the-art VLMs across visual domains. Using 51 tests drawn from six clinical and experimental batteries, we characterise the visual abilities of leading VLMs relative to normative performance in healthy adults. While the models excel in straightforward object recognition tasks, we find widespread deficits in low- and mid-level visual abilities that would be considered clinically significant in humans. These selective deficits, profiled through validated test batteries, suggest that an artificial system can achieve complex object recognition without developing foundational visual concepts that in humans require no explicit training.
Authors: Kuang Yuan, Yifeng Wang, Xiyuxing Zhang, Chengyi Shen, Swarun Kumar, Justin Chan
Abstract: Imagine placing your smartphone on a table in a noisy restaurant and clearly capturing the voices of friends seated around you, or recording a lecturer's voice with clarity in a reverberant auditorium. We introduce SonicSieve, the first intelligent directional speech extraction system for smartphones using a bio-inspired acoustic microstructure. Our passive design embeds directional cues onto incoming speech without any additional electronics. It attaches to the in-line mic of low-cost wired earphones which can be attached to smartphones. We present an end-to-end neural network that processes the raw audio mixtures in real-time on mobile devices. Our results show that SonicSieve achieves a signal quality improvement of 5.0 dB when focusing on a 30{\deg} angular region. Additionally, the performance of our system based on only two microphones exceeds that of conventional 5-microphone arrays.
Authors: Lukas-Benedikt Fiechtner, Jose Blanchet
Abstract: Distributionally Robust Optimization (DRO) is a popular framework for decision-making under uncertainty, but its adversarial nature can lead to overly conservative solutions. To address this, we study ex-ante Distributionally Robust Regret Optimization (DRRO), focusing on Wasserstein-based ambiguity sets which are popular due to their links to regularization and machine learning. We provide a systematic analysis of Wasserstein DRRO, paralleling known results for Wasserstein DRO. Under smoothness and regularity conditions, we show that Wasserstein DRRO coincides with Empirical Risk Minimization (ERM) up to first-order terms, and exactly so in convex quadratic settings. We revisit the Wasserstein DRRO newsvendor problem, where the loss is the maximum of two linear functions of demand and decision. Extending [25], we show that the regret can be computed by maximizing two one-dimensional concave functions. For more general loss functions involving the maximum of multiple linear terms in multivariate random variables and decision vectors, we prove that computing the regret and thus also the DRRO policy is NP-hard. We then propose a convex relaxation for these more general Wasserstein DRRO problems and demonstrate its strong empirical performance. Finally, we provide an upper bound on the optimality gap of our relaxation and show it improves over recent alternatives.
Authors: Md Rakibul Hasan, Shafin Rahman, Md Zakir Hossain, Aneesh Krishna, Tom Gedeon
Abstract: Detecting empathy from video interactions is an emerging area of research. Video datasets, however, are often released as extracted features (i.e., tabular data) rather than raw footage due to privacy and ethical concerns. Prior research on such tabular datasets established tree-based classical machine learning approaches as the best-performing models. Motivated by the recent success of textual foundation models (i.e., large language models), we explore the use of tabular foundation models in empathy detection from tabular visual features. We experiment with two recent tabular foundation models $-$ TabPFN v2 and TabICL $-$ through in-context learning and fine-tuning setups. Our experiments on a public human-robot interaction benchmark demonstrate a significant boost in cross-subject empathy detection accuracy over several strong baselines (accuracy: $0.590 \rightarrow 0.730$; AUC: $0.564 \rightarrow 0.669$). In addition to performance improvement, we contribute novel insights and an evaluation setup to ensure generalisation on unseen subjects in this public benchmark. As the practice of releasing video features as tabular datasets is likely to persist due to privacy constraints, our findings will be widely applicable to future empathy detection video datasets as well.
Authors: Arpan Nagar, Joseph Bensabat, Jokent Gaza, Moinak Dey
Abstract: This study investigates the classification of progressive rock music, a genre characterized by complex compositions and diverse instrumentation, distinct from other musical styles. Addressing this Music Information Retrieval (MIR) task, we extracted comprehensive audio features, including spectrograms, Mel-Frequency Cepstral Coefficients (MFCCs), chromagrams, and beat positions from song snippets using the Librosa library. A winner-take-all voting strategy was employed to aggregate snippet-level predictions into final song classifications. We conducted a comparative analysis of various machine learning techniques. Ensemble methods, encompassing Bagging (Random Forest, ExtraTrees, Bagging Classifier) and Boosting (XGBoost, Gradient Boosting), were explored, utilizing Principal Component Analysis (PCA) for dimensionality reduction to manage computational constraints with high-dimensional feature sets. Additionally, deep learning approaches were investigated, including the development of custom 1D Convolutional Neural Network (1D CNN) architectures (named "Zuck" and "Satya") featuring specific layer configurations, normalization, and activation functions. Furthermore, we fine-tuned a state-of-the-art Audio Spectrogram Transformer (AST) model, leveraging its attention-based mechanisms for audio classification. Performance evaluation on validation and test sets revealed varying effectiveness across models, with ensemble methods like Extra Trees achieving test accuracies up to 76.38%. This research provides insights into the application and relative performance of diverse machine learning paradigms for the nuanced task of progressive rock genre classification.
Authors: Han-Dong Lim, Donghwan Lee
Abstract: In this paper, we study the theoretical properties of the projected Bellman equation (PBE) and two algorithms to solve this equation: linear Q-learning and approximate value iteration (AVI). We consider two sufficient conditions for the existence of a solution to PBE : strictly negatively row dominating diagonal (SNRDD) assumption and a condition motivated by the convergence of AVI. The SNRDD assumption also ensures the convergence of linear Q-learning, and its relationship with the convergence of AVI is examined. Lastly, several interesting observations on the solution of PBE are provided when using $\epsilon$-greedy policy.
Authors: Yilang Peng, Sijia Qian, Yingdan Lu, Cuihua Shen
Abstract: In today's visually dominated social media landscape, predicting the perceived credibility of visual content and understanding what drives human judgment are crucial for countering misinformation. However, these tasks are challenging due to the diversity and richness of visual features. We introduce a Large Language Model (LLM)-informed feature discovery framework that leverages multimodal LLMs, such as GPT-4o, to evaluate content credibility and explain its reasoning. We extract and quantify interpretable features using targeted prompts and integrate them into machine learning models to improve credibility predictions. We tested this approach on 4,191 visual social media posts across eight topics in science, health, and politics, using credibility ratings from 5,355 crowdsourced workers. Our method outperformed zero-shot GPT-based predictions by 13 percent in R2, and revealed key features like information concreteness and image format. We discuss the implications for misinformation mitigation, visual credibility, and the role of LLMs in social science.
Authors: Alexander K\"ohler, Michael Breu{\ss}
Abstract: Dictionary learning is a versatile method to produce an overcomplete set of vectors, called atoms, to represent a given input with only a few atoms. In the literature, it has been used primarily for tasks that explore its powerful representation capabilities, such as for image reconstruction. In this work, we present a first approach to make dictionary learning work for shape recognition, considering specifically geometrical shapes. As we demonstrate, the choice of the underlying optimization method has a significant impact on recognition quality. Experimental results confirm that dictionary learning may be an interesting method for shape recognition tasks.
Authors: Tomasz M. Rutkowski, Stanis{\l}aw Nar\k{e}bski, Mihoko Otake-Matsuura, Tomasz Komendzi\'nski
Abstract: Early dementia diagnosis requires biomarkers sensitive to both structural and functional brain changes. While structural neuroimaging biomarkers have progressed significantly, objective functional biomarkers of early cognitive decline remain a critical unmet need. Current cognitive assessments often rely on behavioral responses, making them susceptible to factors like effort, practice effects, and educational background, thereby hindering early and accurate detection. This work introduces a novel approach, leveraging a lightweight convolutional neural network (CNN) to infer cognitive impairment levels directly from electroencephalography (EEG) data. Critically, this method employs a passive fast periodic visual stimulation (FPVS) paradigm, eliminating the need for explicit behavioral responses or task comprehension from the participant. This passive approach provides an objective measure of working memory function, independent of confounding factors inherent in active cognitive tasks, and offers a promising new avenue for early and unbiased detection of cognitive decline.
Authors: Karthik Shivashankar, Rafael Capilla, Maren Maritsdatter Kruke, Mili Orucevic, Antonio Martini
Abstract: A systems quality is a major concern for development teams when it evolve. Understanding the effects of a loss of quality in the codebase is crucial to avoid side effects like the appearance of technical debt. Although the identification of these qualities in software requirements described in natural language has been investigated, most of the results are often not applicable in practice, and rely on having been validated on small datasets and limited amount of projects. For many years, machine learning (ML) techniques have been proved as a valid technique to identify and tag terms described in natural language. In order to advance previous works, in this research we use cutting edge models like Transformers, together with a vast dataset mined and curated from GitHub, to identify what text is usually associated with different quality properties. We also study the distribution of such qualities in issue trackers from openly accessible software repositories, and we evaluate our approach both with students from a software engineering course and with its application to recognize security labels in industry.
Authors: Sebastian Baunsgaard, Matthias Boehm
Abstract: Data-centric ML pipelines extend traditional machine learning (ML) pipelines -- of feature transformations and ML model training -- by outer loops for data cleaning, augmentation, and feature engineering to create high-quality input data. Existing lossless matrix compression applies lightweight compression schemes to numeric matrices and performs linear algebra operations such as matrix-vector multiplications directly on the compressed representation but struggles to efficiently rediscover structural data redundancy. Compressed operations are effective at fitting data in available memory, reducing I/O across the storage-memory-cache hierarchy, and improving instruction parallelism. The applied data cleaning, augmentation, and feature transformations provide a rich source of information about data characteristics such as distinct items, column sparsity, and column correlations. In this paper, we introduce BWARE -- an extension of AWARE for workload-aware lossless matrix compression -- that pushes compression through feature transformations and engineering to leverage information about structural transformations. Besides compressed feature transformations, we introduce a novel technique for lightweight morphing of a compressed representation into workload-optimized compressed representations without decompression. BWARE shows substantial end-to-end runtime improvements, reducing the execution time for training data-centric ML pipelines from days to hours.
Authors: Tom Hochsprung, Jakob Runge, Andreas Gerhardus
Abstract: There exist several approaches for estimating causal effects in time series when latent confounding is present. Many of these approaches rely on additional auxiliary observed variables or time series such as instruments, negative controls or time series that satisfy the front- or backdoor criterion in certain graphs. In this paper, we present a novel approach for estimating direct (and via Wright's path rule total) causal effects in a time series setup which does not rely on additional auxiliary observed variables or time series. This approach assumes that the underlying time series is a Structural Vector Autoregressive (SVAR) process and estimates direct causal effects by solving certain linear equation systems made up of different covariances and model parameters. We state sufficient graphical criteria in terms of the so-called full time graph under which these linear equations systems are uniquely solvable and under which their solutions contain the to-be-identified direct causal effects as components. We also state sufficient lag-based criteria under which the previously mentioned graphical conditions are satisfied and, thus, under which direct causal effects are identifiable. Several numerical experiments underline the correctness and applicability of our results.
Authors: Karthik Shivashankar, Ghadi S. Al Hajj, Antonio Martini
Abstract: This systematic literature review examines the critical challenges and solutions related to scalability and maintainability in Machine Learning (ML) systems. As ML applications become increasingly complex and widespread across industries, the need to balance system scalability with long-term maintainability has emerged as a significant concern. This review synthesizes current research and practices addressing these dual challenges across the entire ML life-cycle, from data engineering to model deployment in production. We analyzed 124 papers to identify and categorize 41 maintainability challenges and 13 scalability challenges, along with their corresponding solutions. Our findings reveal intricate inter dependencies between scalability and maintainability, where improvements in one often impact the other. The review is structured around six primary research questions, examining maintainability and scalability challenges in data engineering, model engineering, and ML system development. We explore how these challenges manifest differently across various stages of the ML life-cycle. This comprehensive overview offers valuable insights for both researchers and practitioners in the field of ML systems. It aims to guide future research directions, inform best practices, and contribute to the development of more robust, efficient, and sustainable ML applications across various domains.
Authors: Karthik Shivashankar, Antonio Martini
Abstract: Recognizing that technical debt is a persistent and significant challenge requiring sophisticated management tools, TD-Suite offers a comprehensive software framework specifically engineered to automate the complex task of its classification within software projects. It leverages the advanced natural language understanding of state-of-the-art transformer models to analyze textual artifacts, such as developer discussions in issue reports, where subtle indicators of debt often lie hidden. TD-Suite provides a seamless end-to-end pipeline, managing everything from initial data ingestion and rigorous preprocessing to model training, thorough evaluation, and final inference. This allows it to support both straightforward binary classification (debt or no debt) and more valuable, identifying specific categories like code, design, or documentation debt, thus enabling more targeted management strategies. To ensure the generated models are robust and perform reliably on real-world, often imbalanced, datasets, TD-Suite incorporates critical training methodologies: k-fold cross-validation assesses generalization capability, early stopping mechanisms prevent overfitting to the training data, and class weighting strategies effectively address skewed data distributions. Beyond core functionality, and acknowledging the growing importance of sustainability, the framework integrates tracking and reporting of carbon emissions associated with the computationally intensive model training process. It also features a user-friendly Gradio web interface in a Docker container setup, simplifying model interaction, evaluation, and inference.
Authors: Maximilian G. Schuh, Joshua Hesse, Stephan A. Sieber
Abstract: Antibiotic resistance presents a growing global health crisis, demanding new therapeutic strategies that target novel bacterial mechanisms. Recent advances in protein structure prediction and machine learning-driven molecule generation offer a promising opportunity to accelerate drug discovery. However, practical guidance on selecting and integrating these models into real-world pipelines remains limited. In this study, we develop an end-to-end, artificial intelligence-guided antibiotic discovery pipeline that spans target identification to compound realization. We leverage structure-based clustering across predicted proteomes of multiple pathogens to identify conserved, essential, and non-human-homologous targets. We then systematically evaluate six leading 3D-structure-aware generative models$\unicode{x2014}$spanning diffusion, autoregressive, graph neural network, and language model architectures$\unicode{x2014}$on their usability, chemical validity, and biological relevance. Rigorous post-processing filters and commercial analogue searches reduce over 100 000 generated compounds to a focused, synthesizable set. Our results highlight DeepBlock and TamGen as top performers across diverse criteria, while also revealing critical trade-offs between model complexity, usability, and output quality. This work provides a comparative benchmark and blueprint for deploying artificial intelligence in early-stage antibiotic development.
Authors: P. Tomkiewicz, J. Jaworski, P. Zielonka, A. Wilinski
Abstract: This paper presents a novel computational approach for evaluating urban metrics through density gradient analysis using multi-modal satellite imagery, with applications including public transport and other urban systems. By combining optical and Synthetic Aperture Radar (SAR) data, we develop a method to segment urban areas, identify urban centers, and quantify density gradients. Our approach calculates two key metrics: the density gradient coefficient ($\alpha$) and the minimum effective distance (LD) at which density reaches a target threshold. We further employ machine learning techniques, specifically K-means clustering, to objectively identify uniform and high-variability regions within density gradient plots. We demonstrate that these metrics provide an effective screening tool for public transport analyses by revealing the underlying urban structure. Through comparative analysis of two representative cities with contrasting urban morphologies (monocentric vs polycentric), we establish relationships between density gradient characteristics and public transport network topologies. Cities with clear density peaks in their gradient plots indicate distinct urban centers requiring different transport strategies than those with more uniform density distributions. This methodology offers urban planners a cost-effective, globally applicable approach to preliminary public transport assessment using freely available satellite data. The complete implementation, with additional examples and documentation, is available in an open-source repository under the MIT license at https://github.com/nexri/Satellite-Imagery-Urban-Analysis.
URLs: https://github.com/nexri/Satellite-Imagery-Urban-Analysis.
Authors: Mahir Gulzar, Yar Muhammad, Naveed Muhammad
Abstract: Predicting future trajectories of surrounding vehicles heavily relies on what contextual information is given to a motion prediction model. The context itself can be static (lanes, regulatory elements, etc) or dynamic (traffic participants). This paper presents a lane graph-based motion prediction model that first predicts graph-based goal proposals and later fuses them with cross attention over multiple contextual elements. We follow the famous encoder-interactor-decoder architecture where the encoder encodes scene context using lightweight Gated Recurrent Units, the interactor applies cross-context attention over encoded scene features and graph goal proposals, and the decoder regresses multimodal trajectories via Laplacian Mixture Density Network from the aggregated encodings. Using cross-attention over graph-based goal proposals gives robust trajectory estimates since the model learns to attend to future goal-relevant scene elements for the intended agent. We evaluate our work on nuScenes motion prediction dataset, achieving state-of-the-art results.
Authors: William Hackett, Lewis Birch, Stefan Trawicki, Neeraj Suri, Peter Garraghan
Abstract: Large Language Models (LLMs) guardrail systems are designed to protect against prompt injection and jailbreak attacks. However, they remain vulnerable to evasion techniques. We demonstrate two approaches for bypassing LLM prompt injection and jailbreak detection systems via traditional character injection methods and algorithmic Adversarial Machine Learning (AML) evasion techniques. Through testing against six prominent protection systems, including Microsoft's Azure Prompt Shield and Meta's Prompt Guard, we show that both methods can be used to evade detection while maintaining adversarial utility achieving in some instances up to 100% evasion success. Furthermore, we demonstrate that adversaries can enhance Attack Success Rates (ASR) against black-box targets by leveraging word importance ranking computed by offline white-box models. Our findings reveal vulnerabilities within current LLM protection mechanisms and highlight the need for more robust guardrail systems.
Authors: Taewook Kang, Bum-Jae You, Juyoun Park, Yisoo Lee
Abstract: The growing demand for robots to operate effectively in diverse environments necessitates the need for robust real-time anomaly detection techniques during robotic operations. However, deep learning-based models in robotics face significant challenges due to limited training data and highly noisy signal features. In this paper, we present Sparse Masked Autoregressive Flow-based Adversarial AutoEncoders model to address these problems. This approach integrates Masked Autoregressive Flow model into Adversarial AutoEncoders to construct a flexible latent space and utilize Sparse autoencoder to efficiently focus on important features, even in scenarios with limited feature space. Our experiments demonstrate that the proposed model achieves a 4.96% to 9.75% higher area under the receiver operating characteristic curve for pick-and-place robotic operations with randomly placed cans, compared to existing state-of-the-art methods. Notably, it showed up to 19.67% better performance in scenarios involving collisions with lightweight objects. Additionally, unlike the existing state-of-the-art model, our model performs inferences within 1 millisecond, ensuring real-time anomaly detection. These capabilities make our model highly applicable to machine learning-based robotic safety systems in dynamic environments. The code will be made publicly available after acceptance.
Authors: Samuel Weidemaier, Florine Hartwig, Josua Sassen, Sergio Conti, Mirela Ben-Chen, Martin Rumpf
Abstract: We propose a novel variational approach for computing neural Signed Distance Fields (SDF) from unoriented point clouds. To this end, we replace the commonly used eikonal equation with the heat method, carrying over to the neural domain what has long been standard practice for computing distances on discrete surfaces. This yields two convex optimization problems for whose solution we employ neural networks: We first compute a neural approximation of the gradients of the unsigned distance field through a small time step of heat flow with weighted point cloud densities as initial data. Then we use it to compute a neural approximation of the SDF. We prove that the underlying variational problems are well-posed. Through numerical experiments, we demonstrate that our method provides state-of-the-art surface reconstruction and consistent SDF gradients. Furthermore, we show in a proof-of-concept that it is accurate enough for solving a PDE on the zero-level set.
Authors: Run Wang, Gamze Islamoglu, Andrea Belano, Viviane Potocnik, Francesco Conti, Angelo Garofalo, Luca Benini
Abstract: While Transformers are dominated by Floating-Point (FP) Matrix-Multiplications, their aggressive acceleration through dedicated hardware or many-core programmable systems has shifted the performance bottleneck to non-linear functions like Softmax. Accelerating Softmax is challenging due to its non-pointwise, non-linear nature, with exponentiation as the most demanding step. To address this, we design a custom arithmetic block for Bfloat16 exponentiation leveraging a novel approximation algorithm based on Schraudolph's method, and we integrate it into the Floating-Point Unit (FPU) of the RISC-V cores of a compute cluster, through custom Instruction Set Architecture (ISA) extensions, with a negligible area overhead of 1\%. By optimizing the software kernels to leverage the extension, we execute Softmax with 162.7$\times$ less latency and 74.3$\times$ less energy compared to the baseline cluster, achieving an 8.2$\times$ performance improvement and 4.1$\times$ higher energy efficiency for the FlashAttention-2 kernel in GPT-2 configuration. Moreover, the proposed approach enables a multi-cluster system to efficiently execute end-to-end inference of pre-trained Transformer models, such as GPT-2, GPT-3 and ViT, achieving up to 5.8$\times$ and 3.6$\times$ reduction in latency and energy consumption, respectively, without requiring re-training and with negligible accuracy loss.
Authors: Balahari Vignesh Balu, Florian Geissler, Francesco Carella, Joao-Vitor Zacchi, Josef Jiru, Nuria Mata, Reinhard Stolle
Abstract: We study the automated derivation of safety requirements in a self-driving vehicle use case, leveraging LLMs in combination with agent-based retrieval-augmented generation. Conventional approaches that utilise pre-trained LLMs to assist in safety analyses typically lack domain-specific knowledge. Existing RAG approaches address this issue, yet their performance deteriorates when handling complex queries and it becomes increasingly harder to retrieve the most relevant information. This is particularly relevant for safety-relevant applications. In this paper, we propose the use of agent-based RAG to derive safety requirements and show that the retrieved information is more relevant to the queries. We implement an agent-based approach on a document pool of automotive standards and the Apollo case study, as a representative example of an automated driving perception system. Our solution is tested on a data set of safety requirement questions and answers, extracted from the Apollo data. Evaluating a set of selected RAG metrics, we present and discuss advantages of a agent-based approach compared to default RAG methods.
Authors: Davoud Shariat Panah, Alessandro N Franciosi, Cormac McCarthy, Andrew Hines
Abstract: Asthma is a chronic respiratory condition that affects millions of people worldwide. While this condition can be managed by administering controller medications through handheld inhalers, clinical studies have shown low adherence to the correct inhaler usage technique. Consequently, many patients may not receive the full benefit of their medication. Automated classification of inhaler sounds has recently been studied to assess medication adherence. However, the existing classification models were typically trained using data from specific inhaler types, and their ability to generalize to sounds from different inhalers remains unexplored. In this study, we adapted the wav2vec 2.0 self-supervised learning model for inhaler sound classification by pre-training and fine-tuning this model on inhaler sounds. The proposed model shows a balanced accuracy of 98% on a dataset collected using a dry powder inhaler and smartwatch device. The results also demonstrate that re-finetuning this model on minimal data from a target inhaler is a promising approach to adapting a generic inhaler sound classification model to a different inhaler device and audio capture hardware. This is the first study in the field to demonstrate the potential of smartwatches as assistive technologies for the personalized monitoring of inhaler adherence using machine learning models.
Authors: Fikrican \"Ozg\"ur, Ren\'e Zurbr\"ugg, Suryansh Kumar
Abstract: Hindsight Experience Replay (HER) is widely regarded as the state-of-the-art algorithm for achieving sample-efficient multi-goal reinforcement learning (RL) in robotic manipulation tasks with binary rewards. HER facilitates learning from failed attempts by replaying trajectories with redefined goals. However, it relies on a heuristic-based replay method that lacks a principled framework. To address this limitation, we introduce a novel replay strategy, "Next-Future", which focuses on rewarding single-step transitions. This approach significantly enhances sample efficiency and accuracy in learning multi-goal Markov decision processes (MDPs), particularly under stringent accuracy requirements -- a critical aspect for performing complex and precise robotic-arm tasks. We demonstrate the efficacy of our method by highlighting how single-step learning enables improved value approximation within the multi-goal RL framework. The performance of the proposed replay strategy is evaluated across eight challenging robotic manipulation tasks, using ten random seeds for training. Our results indicate substantial improvements in sample efficiency for seven out of eight tasks and higher success rates in six tasks. Furthermore, real-world experiments validate the practical feasibility of the learned policies, demonstrating the potential of "Next-Future" in solving complex robotic-arm tasks.
Authors: Luke Evans, Octavian-Vlad Murad, Lars Dingeldein, Pilar Cossio, Roberto Covino, Marina Meila
Abstract: Simulation-based inference provides a powerful framework for cryo-electron microscopy, employing neural networks in methods like CryoSBI to infer biomolecular conformations via learned latent representations. This latent space represents a rich opportunity, encoding valuable information about the physical system and the inference process. Harnessing this potential hinges on understanding the underlying geometric structure of these representations. We investigate this structure by applying manifold learning techniques to CryoSBI representations of hemagglutinin (simulated and experimental). We reveal that these high-dimensional data inherently populate low-dimensional, smooth manifolds, with simulated data effectively covering the experimental counterpart. By characterizing the manifold's geometry using Diffusion Maps and identifying its principal axes of variation via coordinate interpretation methods, we establish a direct link between the latent structure and key physical parameters. Discovering this intrinsic low-dimensionality and interpretable geometric organization not only validates the CryoSBI approach but enables us to learn more from the data structure and provides opportunities for improving future inference strategies by exploiting this revealed manifold geometry.
Authors: Liam Welsh, Udit Grover, Sebastian Jaimungal
Abstract: Climate change is a major threat to the future of humanity, and its impacts are being intensified by excess man-made greenhouse gas emissions. One method governments can employ to control these emissions is to provide firms with emission limits and penalize any excess emissions above the limit. Excess emissions may also be offset by firms who choose to invest in carbon reducing and capturing projects. These projects generate offset credits which can be submitted to a regulating agency to offset a firm's excess emissions, or they can be traded with other firms. In this work, we characterize the finite-agent Nash equilibrium for offset credit markets. As computing Nash equilibria is an NP-hard problem, we utilize the modern reinforcement learning technique Nash-DQN to efficiently estimate the market's Nash equilibria. We demonstrate not only the validity of employing reinforcement learning methods applied to climate themed financial markets, but also the significant financial savings emitting firms may achieve when abiding by the Nash equilibria through numerical experiments.
Authors: Peter Matthew Jacobs, Foad Namjoo, Jeff M. Phillips
Abstract: We revisit extending the Kolmogorov-Smirnov distance between probability distributions to the multidimensional setting and make new arguments about the proper way to approach this generalization. Our proposed formulation maximizes the difference over orthogonal dominating rectangular ranges (d-sided rectangles in R^d), and is an integral probability metric. We also prove that the distance between a distribution and a sample from the distribution converges to 0 as the sample size grows, and bound this rate. Moreover, we show that one can, up to this same approximation error, compute the distance efficiently in 4 or fewer dimensions; specifically the runtime is near-linear in the size of the sample needed for that error. With this, we derive a delta-precision two-sample hypothesis test using this distance. Finally, we show these metric and approximation properties do not hold for other popular variants.
Authors: Hari Nathan
Abstract: The Hausdorff dimension of a set can be detected using the Riesz energy. Here, we consider situations where a sequence of points, $\{x_n\}$, ``fills in'' a set $E \subset \mathbb{R}^d$ in an appropriate sense and investigate the degree to which the discrete analog to the Riesz energy of these sets can be used to bound the Hausdorff dimension of $E$. We also discuss applications to data science and Erd\H{o}s/Falconer type problems.
Authors: Aditya Kulkarni, Carlos Soto
Abstract: In statistical applications it has become increasingly common to encounter data structures that live on non-linear spaces such as manifolds. Classical linear regression, one of the most fundamental methodologies of statistical learning, captures the relationship between an independent variable and a response variable which both are assumed to live in Euclidean space. Thus, geodesic regression emerged as an extension where the response variable lives on a Riemannian manifold. The parameters of geodesic regression, as with linear regression, capture the relationship of sensitive data and hence one should consider the privacy protection practices of said parameters. We consider releasing Differentially Private (DP) parameters of geodesic regression via the K-Norm Gradient (KNG) mechanism for Riemannian manifolds. We derive theoretical bounds for the sensitivity of the parameters showing they are tied to their respective Jacobi fields and hence the curvature of the space. This corroborates recent findings of differential privacy for the Fr\'echet mean. We demonstrate the efficacy of our methodology on the sphere, $\mbS^2\subset\mbR^3$ and, since it is general to Riemannian manifolds, the manifold of Euclidean space which simplifies geodesic regression to a case of linear regression. Our methodology is general to any Riemannian manifold and thus it is suitable for data in domains such as medical imaging and computer vision.
Authors: Vishnu Iyer
Abstract: Recent work has shown that one can efficiently learn fermionic Gaussian unitaries, also commonly known as nearest-neighbor matchcircuits or non-interacting fermionic unitaries. However, one could ask a similar question about unitaries that are near Gaussian: for example, unitaries prepared with a small number of non-Gaussian circuit elements. These operators find significance in quantum chemistry and many-body physics, yet no algorithm exists to learn them. We give the first such result by devising an algorithm which makes queries to a $n$-mode fermionic unitary $U$ prepared by at most $O(t)$ non-Gaussian gates and returns a circuit approximating $U$ to diamond distance $\varepsilon$ in time $\textrm{poly}(n,2^t,1/\varepsilon)$. This resolves a central open question of Mele and Herasymenko under the strongest distance metric. In fact, our algorithm is much more general: we define a property of unitary Gaussianity known as unitary Gaussian dimension and show that our algorithm can learn $n$-mode unitaries of Gaussian dimension at least $2n - O(t)$ in time $\textrm{poly}(n,2^t,1/\varepsilon)$. Indeed, this class subsumes unitaries prepared by at most $O(t)$ non-Gaussian gates but also includes several unitaries that require up to $2^{O(t)}$ non-Gaussian gates to construct. In addition, we give a $\textrm{poly}(n,1/\varepsilon)$-time algorithm to distinguish whether an $n$-mode unitary is of Gaussian dimension at least $k$ or $\varepsilon$-far from all such unitaries in Frobenius distance, promised that one is the case. Along the way, we prove structural results about near-Gaussian fermionic unitaries that are likely to be of independent interest.
Authors: Gopichand Bandarupalli
Abstract: This study investigates AI-driven modernization of legacy COBOL code into Java, addressing a critical challenge in aging software systems. Leveraging the Legacy COBOL 2024 Corpus -- 50,000 COBOL files from public and enterprise sources -- Java parses the code, AI suggests upgrades, and React visualizes gains. Achieving 93% accuracy, complexity drops 35% (from 18 to 11.7) and coupling 33% (from 8 to 5.4), surpassing manual efforts (75%) and rule-based tools (82%). The approach offers a scalable path to rejuvenate COBOL systems, vital for industries like banking and insurance.
Authors: Nikolette Pedersen, Regitze Sydendal, Andreas Wulff, Ralf Raumanns, Eike Petersen, Veronika Cheplygina
Abstract: Deep learning has been reported to achieve high performances in the detection of skin cancer, yet many challenges regarding the reproducibility of results and biases remain. This study is a replication (different data, same analysis) of a study on Alzheimer's disease [28] which studied robustness of logistic regression (LR) and convolutional neural networks (CNN) across patient sexes. We explore sex bias in skin cancer detection, using the PAD-UFES-20 dataset with LR trained on handcrafted features reflecting dermatological guidelines (ABCDE and the 7-point checklist), and a pre-trained ResNet-50 model. We evaluate these models in alignment with [28]: across multiple training datasets with varied sex composition to determine their robustness. Our results show that both the LR and the CNN were robust to the sex distributions, but the results also revealed that the CNN had a significantly higher accuracy (ACC) and area under the receiver operating characteristics (AUROC) for male patients than for female patients. We hope these findings to contribute to the growing field of investigating potential bias in popular medical machine learning methods. The data and relevant scripts to reproduce our results can be found in our Github.
Authors: Xue Zhang, Songming Zhang, Yunlong Liang, Fandong Meng, Yufeng Chen, Jinan Xu, Jie Zhou
Abstract: Knowledge distillation (KD) is a promising solution to compress large language models (LLMs) by transferring their knowledge to smaller models. During this process, white-box KD methods usually minimize the distance between the output distributions of the teacher model and the student model to transfer more information. However, we reveal that the current white-box KD framework exhibits two limitations: a) bridging probability distributions from different output spaces will limit the similarity between the teacher model and the student model; b) this framework cannot be applied to LLMs with different vocabularies. One of the root causes for these limitations is that the distributions from the teacher and the student for KD are output by different prediction heads, which yield distributions in different output spaces and dimensions. Therefore, in this paper, we propose a dual-space knowledge distillation (DSKD) framework that unifies the prediction heads of the teacher and the student models for KD. Specifically, we first introduce two projectors with ideal initialization to project the teacher/student hidden states into the student/teacher representation spaces. After this, the hidden states from different models can share the same head and unify the output spaces of the distributions. Furthermore, we develop an exact token alignment (ETA) algorithm to align the same tokens in two differently-tokenized sequences. Based on the above, our DSKD framework is a general KD framework that supports both off-policy and on-policy KD, and KD between any two LLMs regardless of their vocabularies. Extensive experiments on instruction-following, mathematical reasoning, and code generation benchmarks show that DSKD significantly outperforms existing methods based on the current white-box KD framework and surpasses other cross-tokenizer KD methods for LLMs with different vocabularies.
Authors: Maria Teleki, Xiangjue Dong, Haoran Liu, James Caverlee
Abstract: Masculine defaults are widely recognized as a significant type of gender bias, but they are often unseen as they are under-researched. Masculine defaults involve three key parts: (i) the cultural context, (ii) the masculine characteristics or behaviors, and (iii) the reward for, or simply acceptance of, those masculine characteristics or behaviors. In this work, we study discourse-based masculine defaults, and propose a twofold framework for (i) the large-scale discovery and analysis of gendered discourse words in spoken content via our Gendered Discourse Correlation Framework (GDCF); and (ii) the measurement of the gender bias associated with these gendered discourse words in LLMs via our Discourse Word-Embedding Association Test (D-WEAT). We focus our study on podcasts, a popular and growing form of social media, analyzing 15,117 podcast episodes. We analyze correlations between gender and discourse words -- discovered via LDA and BERTopic -- to automatically form gendered discourse word lists. We then study the prevalence of these gendered discourse words in domain-specific contexts, and find that gendered discourse-based masculine defaults exist in the domains of business, technology/politics, and video games. Next, we study the representation of these gendered discourse words from a state-of-the-art LLM embedding model from OpenAI, and find that the masculine discourse words have a more stable and robust representation than the feminine discourse words, which may result in better system performance on downstream tasks for men. Hence, men are rewarded for their discourse patterns with better system performance by one of the state-of-the-art language models -- and this embedding disparity is a representational harm and a masculine default.
Authors: Eleanor Wiske Dillon, Sonia Jaffe, Nicole Immorlica, Christopher T. Stanton
Abstract: We present evidence on how generative AI changes the work patterns of knowledge workers using data from a 6-month-long, cross-industry, randomized field experiment. Half of the 6,000 workers in the study received access to a generative AI tool integrated into the applications they already used for emails, document creation, and meetings. We find that access to the AI tool during the first year of its release primarily impacted behaviors that could be changed independently and not behaviors that required coordination to change: workers who used the tool spent 3 fewer hours, or 25% less time on email each week (intent to treat estimate is 1.4 hours) and seemed to complete documents moderately faster, but did not significantly change time spent in meetings.
Authors: Leon Guertler, Bobby Cheng, Simon Yu, Bo Liu, Leshem Choshen, Cheston Tan
Abstract: TextArena is an open-source collection of competitive text-based games for training and evaluation of agentic behavior in Large Language Models (LLMs). It spans 57+ unique environments (including single-player, two-player, and multi-player setups) and allows for easy evaluation of model capabilities via an online-play system (against humans and other submitted models) with real-time TrueSkill scores. Traditional benchmarks rarely assess dynamic social skills such as negotiation, theory of mind, and deception, creating a gap that TextArena addresses. Designed with research, community and extensibility in mind, TextArena emphasizes ease of adding new games, adapting the framework, testing models, playing against the models, and training models. Detailed documentation of environments, games, leaderboard, and examples are available on https://github.com/LeonGuertler/TextArena and https://www.textarena.ai/.
URLs: https://github.com/LeonGuertler/TextArena, https://www.textarena.ai/.
Authors: Eleanor Wiske Dillon, Sonia Jaffe, Sida Peng, Alexia Cambon
Abstract: Advances in generative AI have rapidly expanded the potential of computers to perform or assist in a wide array of tasks traditionally performed by humans. We analyze a large, real-world randomized experiment of over 6,000 workers at 56 firms to present some of the earliest evidence on how these technologies are changing the way knowledge workers do their jobs. We find substantial time savings on common core tasks across a wide range of industries and occupations: workers who make use of this technology spent half an hour less reading email each week and completed documents 12% faster. Despite the newness of the technology, nearly 40% of workers who were given access to the tool used it regularly in their work throughout the 6-month study.
Authors: Jingyao Wang, Yuxuan Yang, Wenwen Qiang, Changwen Zheng, Fuchun Sun
Abstract: Meta-learning, also known as ``learning to learn'', enables models to acquire great generalization abilities by learning from various tasks. Recent advancements have made these models applicable across various fields without data constraints, offering new opportunities for general artificial intelligence. However, applying these models can be challenging due to their often task-specific, standalone nature and the technical barriers involved. To address this challenge, we develop AwesomeMeta+, a prototyping and learning system designed to standardize the key components of meta-learning within the context of systems engineering. It standardizes different components of meta-learning and uses a building block metaphor to assist in model construction. By employing a modular, building-block approach, AwesomeMeta+ facilitates the construction of meta-learning models that can be adapted and optimized for specific application needs in real-world systems. The system is developed to support the full lifecycle of meta-learning system engineering, from design to deployment, by enabling users to assemble compatible algorithmic modules. We evaluate AwesomeMeta+ through feedback from 50 researchers and a series of machine-based tests and user studies. The results demonstrate that AwesomeMeta+ enhances users' understanding of meta-learning principles, accelerates system engineering processes, and provides valuable decision-making support for efficient deployment of meta-learning systems in complex application scenarios.
Authors: Han-Dong Lim, Donghwan Lee
Abstract: Temporal-difference (TD) learning is widely regarded as one of the most popular algorithms in reinforcement learning (RL). Despite its widespread use, it has only been recently that researchers have begun to actively study its finite time behavior, including the finite time bound on mean squared error and sample complexity. On the empirical side, experience replay has been a key ingredient in the success of deep RL algorithms, but its theoretical effects on RL have yet to be fully understood. In this paper, we present a simple decomposition of the Markovian noise terms and provide finite-time error bounds for TD-learning with experience replay. Specifically, under the Markovian observation model, we demonstrate that for both the averaged iterate and final iterate cases, the error term induced by a constant step-size can be effectively controlled by the size of the replay buffer and the mini-batch sampled from the experience replay buffer.
Authors: Marta A. Concei\c{c}\~ao, Antoine Dubois, Sonja Haustein, Bruno Miranda, Carlos Lima Azevedo
Abstract: According to the circumplex model of affect, an emotional response could characterized by a level of pleasure (valence) and intensity (arousal). As it reflects on the autonomic nervous system (ANS) activity, modern wearable wristbands can record non-invasively and during our everyday lives peripheral end-points of this response. While emotion recognition from physiological signals is usually achieved using supervised machine learning algorithms that require ground truth labels for training, collecting it is cumbersome and particularly unfeasible in naturalistic settings, and extracting meaningful insights from these signals requires domain knowledge and might be prone to bias. Here, we propose and test a deep-seeded clustering algorithm that automatically extracts and classifies features from those physiological signals with minimal supervision - combining an autoencoder (AE) for unsupervised feature representation and c-means clustering for fine-grained classification. We also show that the model obtains good performance results across three different datasets frequently used in affective computing studies (accuracies of 80.7% on WESAD, 64.2% on Stress-Predict and 61.0% on CEAP360-VR).
Authors: Tilahun M. Getu, Georges Kaddoum, M. Bennis
Abstract: Although deep learning (DL) has led to several breakthroughs in many disciplines, the fundamental understanding on why and how DL is empirically successful remains elusive. To attack this fundamental problem and unravel the mysteries behind DL's empirical successes, significant innovations toward a unified theory of DL have been made. Although these innovations encompass nearly fundamental advances in optimization, generalization, and approximation, no work has quantified the testing performance of a DL-based algorithm employed to solve a pattern classification problem. To overcome this fundamental challenge in part, this paper exposes the fundamental testing performance limits of DL-based binary classifiers trained with hinge loss. For binary classifiers that are based on deep rectified linear unit (ReLU) feedforward neural networks (FNNs) and deep FNNs with ReLU and Tanh activation, we derive their respective novel asymptotic testing performance limits, which are validated by extensive computer experiments.
Authors: Revati M. Wahul, Aditya M. Rahalkar, Om M. Khare, Abhishek D. Patange, Rohan N. Soman
Abstract: Tool Condition Monitoring (TCM) is vital for maintaining productivity and product quality in machining. This study leverages machine learning to analyze real-time force signals collected from experiments under various tool wear conditions. Statistical analysis and feature selection using decision trees were followed by classification using a K-Nearest Neighbors (KNN) algorithm, with hyperparameter tuning to enhance performance. While machine learning has been widely applied in TCM, interpretability remains limited. This work introduces a KNN-based white-box model that enhances transparency in decision-making by revealing how features influence classification. The model not only detects tool wear but also provides insights into the reasoning behind each decision, enabling manufacturers to make informed maintenance choices.
Authors: Lucio Dery, Steven Kolawole, Jean-Fran\c{c}ois Kagy, Virginia Smith, Graham Neubig, Ameet Talwalkar
Abstract: Structured pruning is a promising approach to create smaller, faster LLMs. However, existing methods typically rely on backward passes, which can inflate memory requirements and compute costs. In this work we introduce Bonsai, a gradient-free structured pruning method that eliminates the need for backpropagation, significantly reducing memory requirements and compute costs while achieving state-of-the-art pruning performance. Bonsai uses forward-pass-only perturbative pruning to enable efficient compression of large models on a broader range of hardware configurations. Unlike existing structured pruning approaches, Bonsai not only achieves better compression with fewer resources, but also produces models that are twice as fast as those generated by semi-structured pruning. As a concrete demonstration, we use Bonsai to prune an 8B LLaMA-3 model to 50% sparsity on a single A6000 GPU -- a task infeasible with backprop-based methods, which require 2-3x memory. Our results show that removing backprop as a requirement not only enables pruning larger models on constrained hardware but can also lead to state-of-the-art efficiency and performance.
Authors: Zeyang Jia, Kosuke Imai, Michael Lingzhi Li
Abstract: We introduce the cram method as a general statistical framework for evaluating the final learned policy from a multi-armed contextual bandit algorithm, using the dataset generated by the same bandit algorithm. The proposed on-policy evaluation methodology differs from most existing methods that focus on off-policy performance evaluation of contextual bandit algorithms. Cramming utilizes an entire bandit sequence through a single pass of data, leading to both statistically and computationally efficient evaluation. We prove that if a bandit algorithm satisfies a certain stability condition, the resulting crammed evaluation estimator is consistent and asymptotically normal under mild regularity conditions. Furthermore, we show that this stability condition holds for commonly used linear contextual bandit algorithms, including epsilon-greedy, Thompson Sampling, and Upper Confidence Bound algorithms. Using both synthetic and publicly available datasets, we compare the empirical performance of cramming with the state-of-the-art methods. The results demonstrate that the proposed cram method reduces the evaluation standard error by approximately 40% relative to off-policy evaluation methods while preserving unbiasedness and valid confidence interval coverage.
Authors: Mihir Mulye, Matias Valdenegro-Toro
Abstract: Explanation methods help understand the reasons for a model's prediction. These methods are increasingly involved in model debugging, performance optimization, and gaining insights into the workings of a model. With such critical applications of these methods, it is imperative to measure the uncertainty associated with the explanations generated by these methods. In this paper, we propose a pipeline to ascertain the explanation uncertainty of neural networks by combining uncertainty estimation methods and explanation methods. We use this pipeline to produce explanation distributions for the CIFAR-10, FER+, and California Housing datasets. By computing the coefficient of variation of these distributions, we evaluate the confidence in the explanation and determine that the explanations generated using Guided Backpropagation have low uncertainty associated with them. Additionally, we compute modified pixel insertion/deletion metrics to evaluate the quality of the generated explanations.
Authors: Jianting Yang, Sre\'cko {\DH}ura\v{s}inovi\'c, Jean-Bernard Lasserre, Victor Magron, Jun Zhao
Abstract: This paper explores methods for verifying the properties of Binary Neural Networks (BNNs), focusing on robustness against adversarial attacks. Despite their lower computational and memory needs, BNNs, like their full-precision counterparts, are also sensitive to input perturbations. Established methods for solving this problem are predominantly based on Satisfiability Modulo Theories and Mixed-Integer Linear Programming techniques, which are characterized by NP complexity and often face scalability issues. We introduce an alternative approach using Semidefinite Programming relaxations derived from sparse Polynomial Optimization. Our approach, compatible with continuous input space, not only mitigates numerical issues associated with floating-point calculations but also enhances verification scalability through the strategic use of tighter first-order semidefinite relaxations. We demonstrate the effectiveness of our method in verifying robustness against both $\|.\|_\infty$ and $\|.\|_2$-based adversarial attacks.
Authors: Eliahu Horwitz, Asaf Shul, Yedid Hoshen
Abstract: The number of models shared online has recently skyrocketed, with over one million public models available on Hugging Face. Sharing models allows other users to build on existing models, using them as initialization for fine-tuning, improving accuracy, and saving compute and energy. However, it also raises important intellectual property issues, as fine-tuning may violate the license terms of the original model or that of its training data. A Model Tree, i.e., a tree data structure rooted at a foundation model and having directed edges between a parent model and other models directly fine-tuned from it (children), would settle such disputes by making the model heritage explicit. Unfortunately, current models are not well documented, with most model metadata (e.g., "model cards") not providing accurate information about heritage. In this paper, we introduce the task of Unsupervised Model Tree Heritage Recovery (Unsupervised MoTHer Recovery) for collections of neural networks. For each pair of models, this task requires: i) determining if they are directly related, and ii) establishing the direction of the relationship. Our hypothesis is that model weights encode this information, the challenge is to decode the underlying tree structure given the weights. We discover several properties of model weights that allow us to perform this task. By using these properties, we formulate the MoTHer Recovery task as finding a directed minimal spanning tree. In extensive experiments we demonstrate that our method successfully reconstructs complex Model Trees.
Authors: Yifan Hu, Peiyuan Liu, Peng Zhu, Dawei Cheng, Tao Dai
Abstract: Transformer-based and MLP-based methods have emerged as leading approaches in time series forecasting (TSF). While Transformer-based methods excel in capturing long-range dependencies, they suffer from high computational complexities and tend to overfit. Conversely, MLP-based methods offer computational efficiency and adeptness in modeling temporal dynamics, but they struggle with capturing complex temporal patterns effectively. To address these challenges, we propose a novel MLP-based Adaptive Multi-Scale Decomposition (AMD) framework for TSF. Our framework decomposes time series into distinct temporal patterns at multiple scales, leveraging the Multi-Scale Decomposable Mixing (MDM) block to dissect and aggregate these patterns in a residual manner. Complemented by the Dual Dependency Interaction (DDI) block and the Adaptive Multi-predictor Synthesis (AMS) block, our approach effectively models both temporal and channel dependencies and utilizes autocorrelation to refine multi-scale data integration. Comprehensive experiments demonstrate that our AMD framework not only overcomes the limitations of existing methods but also consistently achieves state-of-the-art performance in both long-term and short-term forecasting tasks across various datasets, showcasing superior efficiency. Code is available at https://github.com/TROUBADOUR000/AMD
Authors: Alexander David Goldie, Chris Lu, Matthew Thomas Jackson, Shimon Whiteson, Jakob Nicolaus Foerster
Abstract: While reinforcement learning (RL) holds great potential for decision making in the real world, it suffers from a number of unique difficulties which often need specific consideration. In particular: it is highly non-stationary; suffers from high degrees of plasticity loss; and requires exploration to prevent premature convergence to local optima and maximize return. In this paper, we consider whether learned optimization can help overcome these problems. Our method, Learned Optimization for Plasticity, Exploration and Non-stationarity (OPEN), meta-learns an update rule whose input features and output structure are informed by previously proposed solutions to these difficulties. We show that our parameterization is flexible enough to enable meta-learning in diverse learning contexts, including the ability to use stochasticity for exploration. Our experiments demonstrate that when meta-trained on single and small sets of environments, OPEN outperforms or equals traditionally used optimizers. Furthermore, OPEN shows strong generalization characteristics across a range of environments and agent architectures.
Authors: Aniket Vashishtha, Abhinav Kumar, Atharva Pandey, Abbavaram Gowtham Reddy, Kabir Ahuja, Vineeth N Balasubramanian, Amit Sharma
Abstract: For text-based AI systems to interact in the real world, causal reasoning is an essential skill. Since active interventions are costly, we study to what extent a system can learn causal reasoning from symbolic demonstrations of causal axioms. Specifically, we present an axiomatic training method where the system learns from multiple demonstrations of a causal axiom (or rule), rather than incorporating the axiom as an inductive bias or inferring it from data values. A key question is whether the system would learn to generalize from the axiom demonstrations to more complex scenarios. Our results, based on applying axiomatic training to learn the transitivity axiom and d-separation rule, indicate that such generalization is possible. To avoid data contamination issues, we start with a 67 million parameter transformer model and train it from scratch. On both tasks, we find that a model trained on linear causal chains (along with some noisy variations) can generalize well to complex graphs, including longer causal chains, causal chains with reversed order, and graphs with branching.To handle diverse text inputs, the same method is extended to finetune language models. Finetuning Llama-3.1 8B model on our axiomatic data leads to significant gains on causal benchmarks such as Corr2Cause and CLEAR, in some cases providing state-of-the-art performance surpassing GPT-4.
Authors: Anuj Abhishek, Thilo Strauss
Abstract: In this work, we consider the non-invasive medical imaging modality of Electrical Impedance Tomography, where the problem is to recover the conductivity in a medium from a set of data that arises out of a current-to-voltage map (Neumann-to-Dirichlet operator) defined on the boundary of the medium. We formulate this inverse problem as an operator-learning problem where the goal is to learn the implicitly defined operator-to-function map between the space of Neumann-to-Dirichlet operators to the space of admissible conductivities. Subsequently, we use an operator-learning architecture, popularly called DeepONets, to learn this operator-to-function map. Thus far, most of the operator learning architectures have been implemented to learn operators between function spaces. In this work, we generalize the earlier works and use a DeepONet to actually {learn an operator-to-function} map. We provide a Universal Approximation Theorem type result which guarantees that this implicitly defined operator-to-function map between the space of Neumann-to-Dirichlet operator to the space of conductivity function can be approximated to an arbitrary degree using such a DeepONet. Furthermore, we provide a computational implementation of our proposed approach and compare it against a standard baseline. We show that the proposed approach achieves good reconstructions and outperforms the baseline method in our experiments.
Authors: Ilya Kuleshov, Evgenia Romanenkova, Galina Boeva, Vladislav Zhuzhel, Evgeni Vorsin, Alexey Zaytsev
Abstract: Neural ODEs are a prominent branch of methods designed to capture the temporal evolution of complex time-stamped data. Their idea is to solve an ODE with Neural Network-defined dynamics, which take the immediate parameters of the observed system into account. However, larger integration intervals cause instability, which forces most modern methods to normalize time to $[0, 1]$. We provably stabilize these models by introducing an adaptive negative feedback mechanism. This modification allows for longer integration, which in turn implies higher expressiveness, mirroring the behaviour of increasing depth in conventional Neural Networks.Additionally, it provides intriguing theoretical properties: forgetfulness and missing-value robustness. For three open datasets, our method obtains up to 20\% improvements in downstream quality if compared to existing baselines, including State Space Models and Neural~CDEs.
Authors: Minxue Tang, Yitu Wang, Jingyang Zhang, Louis DiValentin, Aolin Ding, Amin Hass, Yiran Chen, Hai "Helen" Li
Abstract: Federated Adversarial Training (FAT) can supplement robustness against adversarial examples to Federated Learning (FL), promoting a meaningful step toward trustworthy AI. However, FAT requires large models to preserve high accuracy while achieving strong robustness, incurring high memory-swapping latency when training on memory-constrained edge devices. Existing memory-efficient FL methods suffer from poor accuracy and weak robustness due to inconsistent local and global models. In this paper, we propose FedProphet, a novel FAT framework that can achieve memory efficiency, robustness, and consistency simultaneously. FedProphget reduces the memory requirement in local training while guaranteeing adversarial robustness by adversarial cascade learning with strong convexity regularization, and we show that the strong robustness also implies low inconsistency in FedProphet. We also develop a training coordinator on the server of FL, with Adaptive Perturbation Adjustment for utility-robustness balance and Differentiated Module Assignment for objective inconsistency mitigation. FedPeophet significantly outperforms other baselines under different experimental settings, maintaining the accuracy and robustness of end-to-end FAT with 80% memory reduction and up to 10.8x speedup in training time.
Authors: Anthony Coache, Sebastian Jaimungal
Abstract: In a reinforcement learning (RL) setting, the agent's optimal strategy heavily depends on her risk preferences and the underlying model dynamics of the training environment. These two aspects influence the agent's ability to make well-informed and time-consistent decisions when facing testing environments. In this work, we devise a framework to solve robust risk-aware RL problems where we simultaneously account for environmental uncertainty and risk with a class of dynamic robust distortion risk measures. Robustness is introduced by considering all models within a Wasserstein ball around a reference model. We estimate such dynamic robust risk measures using neural networks by making use of strictly consistent scoring functions, derive policy gradient formulae using the quantile representation of distortion risk measures, and construct an actor-critic algorithm to solve this class of robust risk-aware RL problems. We demonstrate the performance of our algorithm on a portfolio allocation example.
Authors: Cong Kong, Rui Xu, Weixi Chen, Jiawei Chen, Zhaoxia Yin
Abstract: With the advancement of intelligent healthcare, medical pre-trained language models (Med-PLMs) have emerged and demonstrated significant effectiveness in downstream medical tasks. While these models are valuable assets, they are vulnerable to misuse and theft, requiring copyright protection. However, existing watermarking methods for pre-trained language models (PLMs) cannot be directly applied to Med-PLMs due to domain-task mismatch and inefficient watermark embedding. To fill this gap, we propose the first training-free backdoor model watermarking for Med-PLMs. Our method employs low-frequency words as triggers, embedding the watermark by replacing their embeddings in the model's word embedding layer with those of specific medical terms. The watermarked Med-PLMs produce the same output for triggers as for the corresponding specified medical terms. We leverage this unique mapping to design tailored watermark extraction schemes for different downstream tasks, thereby addressing the challenge of domain-task mismatch in previous methods. Experiments demonstrate superior effectiveness of our watermarking method across medical downstream tasks. Moreover, the method exhibits robustness against model extraction, pruning, fusion-based backdoor removal attacks, while maintaining high efficiency with 10-second watermark embedding.
Authors: Shuo Xie, Mohamad Amin Mohamadi, Zhiyuan Li
Abstract: Adam outperforms SGD when training language models. Yet this advantage is not well-understood theoretically -- previous convergence analysis for Adam and SGD mainly focuses on the number of steps $T$ and is already minimax-optimal in non-convex cases, which are both $\widetilde{O}(T^{-1/4})$. In this work, we argue that the exploitation of nice $\ell_\infty$-geometry is the key advantage of Adam over SGD. More specifically, we give a new convergence analysis for Adam under novel assumptions that loss is smooth under $\ell_\infty$-geometry rather than the more common $\ell_2$-geometry, which yields a much better empirical smoothness constant for GPT-2 and ResNet models. Our experiments confirm that Adam performs much worse when the favorable $\ell_\infty$-geometry is changed while SGD provably remains unaffected. We also extend the convergence analysis to blockwise Adam under novel blockwise smoothness assumptions.
Authors: Shangzhe Li, Zhiao Huang, Hao Su
Abstract: Imitation learning (IL) enables agents to acquire skills directly from expert demonstrations, providing a compelling alternative to reinforcement learning. However, prior online IL approaches struggle with complex tasks characterized by high-dimensional inputs and complex dynamics. In this work, we propose a novel approach to online imitation learning that leverages reward-free world models. Our method learns environmental dynamics entirely in latent spaces without reconstruction, enabling efficient and accurate modeling. We adopt the inverse soft-Q learning objective, reformulating the optimization process in the Q-policy space to mitigate the instability associated with traditional optimization in the reward-policy space. By employing a learned latent dynamics model and planning for control, our approach consistently achieves stable, expert-level performance in tasks with high-dimensional observation or action spaces and intricate dynamics. We evaluate our method on a diverse set of benchmarks, including DMControl, MyoSuite, and ManiSkill2, demonstrating superior empirical performance compared to existing approaches.
Authors: Zelin Xu, Jie Ren, Yupu Zhang, Jose Maria Gonzalez Ondina, Maitane Olabarrieta, Tingsong Xiao, Wenchong He, Zibo Liu, Shigang Chen, Kaleb Smith, Zhe Jiang
Abstract: Nearly 900 million people live in low-lying coastal zones around the world and bear the brunt of impacts from more frequent and severe hurricanes and storm surges. Oceanographers simulate ocean current circulation along the coasts to develop early warning systems that save lives and prevent loss and damage to property from coastal hazards. Traditionally, such simulations are conducted using coastal ocean circulation models such as the Regional Ocean Modeling System (ROMS), which usually runs on an HPC cluster with multiple CPU cores. However, the process is time-consuming and energy expensive. While coarse-grained ROMS simulations offer faster alternatives, they sacrifice detail and accuracy, particularly in complex coastal environments. Recent advances in deep learning and GPU architecture have enabled the development of faster AI (neural network) surrogates. This paper introduces an AI surrogate based on a 4D Swin Transformer to simulate coastal tidal wave propagation in an estuary for both hindcast and forecast (up to 12 days). Our approach not only accelerates simulations but also incorporates a physics-based constraint to detect and correct inaccurate results, ensuring reliability while minimizing manual intervention. We develop a fully GPU-accelerated workflow, optimizing the model training and inference pipeline on NVIDIA DGX-2 A100 GPUs. Our experiments demonstrate that our AI surrogate reduces the time cost of 12-day forecasting of traditional ROMS simulations from 9,908 seconds (on 512 CPU cores) to 22 seconds (on one A100 GPU), achieving over 450$\times$ speedup while maintaining high-quality simulation results. This work contributes to oceanographic modeling by offering a fast, accurate, and physically consistent alternative to traditional simulation models, particularly for real-time forecasting in rapid disaster response.
Authors: Salvatore Raieli, Nathalie Jeanray, St\'ephane Gerart, Sebastien Vachenc, Abdulrahman Altahhan
Abstract: Tabular datasets are widely used in scientific disciplines such as biology. While these disciplines have already adopted AI methods to enhance their findings and analysis, they mainly use tree-based methods due to their interpretability. At the same time, artificial neural networks have been shown to offer superior flexibility and depth for rich and complex non-tabular problems, but they are falling behind tree-based models for tabular data in terms of performance and interpretability. Although sparsity has been shown to improve the interpretability and performance of ANN models for complex non-tabular datasets, enforcing sparsity structurally and formatively for tabular data before training the model, remains an open question. To address this question, we establish a method that infuses sparsity in neural networks by utilising attention mechanisms to capture the features' importance in tabular datasets. We show that our models, Sparse TABular NET or sTAB-Net with attention mechanisms, are more effective than tree-based models, reaching the state-of-the-art on biological datasets. They further permit the extraction of insights from these datasets and achieve better performance than post-hoc methods like SHAP.
Authors: Jindong Tian, Yuxuan Liang, Ronghui Xu, Peng Chen, Chenjuan Guo, Aoying Zhou, Lujia Pan, Zhongwen Rao, Bin Yang
Abstract: Air pollution significantly threatens human health and ecosystems, necessitating effective air quality prediction to inform public policy. Traditional approaches are generally categorized into physics-based and data-driven models. Physics-based models usually struggle with high computational demands and closed-system assumptions, while data-driven models may overlook essential physical dynamics, confusing the capturing of spatiotemporal correlations. Although some physics-guided approaches combine the strengths of both models, they often face a mismatch between explicit physical equations and implicit learned representations. To address these challenges, we propose Air-DualODE, a novel physics-guided approach that integrates dual branches of Neural ODEs for air quality prediction. The first branch applies open-system physical equations to capture spatiotemporal dependencies for learning physics dynamics, while the second branch identifies the dependencies not addressed by the first in a fully data-driven way. These dual representations are temporally aligned and fused to enhance prediction accuracy. Our experimental results demonstrate that Air-DualODE achieves state-of-the-art performance in predicting pollutant concentrations across various spatial scales, thereby offering a promising solution for real-world air quality challenges.
Authors: Zhaoyi Li, Wenjie Mei, Ke Yu, Yang Bai, Shihua Li
Abstract: Learning models of dynamical systems with external inputs, which may be, for example, nonsmooth or piecewise, is crucial for studying complex phenomena and predicting future state evolution, which is essential for applications such as safety guarantees and decision-making. In this work, we introduce \emph{Input Concomitant Neural ODEs (ICODEs)}, which incorporate precise real-time input information into the learning process of the models, rather than treating the inputs as hidden parameters to be learned. The sufficient conditions to ensure the model's contraction property are provided to guarantee that system trajectories of the trained model converge to a fixed point, regardless of initial conditions across different training processes. We validate our method through experiments on several representative real dynamics: Single-link robot, DC-to-DC converter, motion dynamics of a rigid body, Rabinovich-Fabrikant equation, Glycolytic-glycogenolytic pathway model, and heat conduction equation. The experimental results demonstrate that our proposed ICODEs efficiently learn the ground truth systems, achieving superior prediction performance under both typical and atypical inputs. This work offers a valuable class of neural ODE models for understanding physical systems with explicit external input information, with potentially promising applications in fields such as physics and robotics. Our code is available online at https://github.com/EEE-ai59/ICODE.git.
Authors: Hongxu Chen, Runshi Li, Bowei Zhu, Zhen Wang, Long Chen
Abstract: Low-rank adaptations (LoRA) are widely used to fine-tune large models across various domains for specific downstream tasks. While task-specific LoRAs are often available, concerns about data privacy and intellectual property can restrict access to training data, limiting the acquisition of a multi-task model through gradient-based training. In response, LoRA merging presents an effective solution by combining multiple LoRAs into a unified adapter while maintaining data privacy. Prior works on LoRA merging primarily frame it as an optimization problem, yet these approaches face several limitations, including the rough assumption about input features utilized in optimization, massive sample requirements, and the unbalanced optimization objective. These limitations can significantly degrade performance. To address these, we propose a novel optimization-based method, named IterIS: 1) We formulate LoRA merging as an advanced optimization problem to mitigate the rough assumption. Additionally, we employ an iterative inference-solving framework in our algorithm. It can progressively refine the optimization objective for improved performance. 2) We introduce an efficient regularization term to reduce the need for massive sample requirements (requiring only 1-5% of the unlabeled samples compared to prior methods). 3) We utilize adaptive weights in the optimization objective to mitigate potential unbalances in LoRA merging process. Our method demonstrates significant improvements over multiple baselines and state-of-the-art methods in composing tasks for text-to-image diffusion, vision-language models, and large language models. Furthermore, our layer-wise algorithm can achieve convergence with minimal steps, ensuring efficiency in both memory and computation.
Authors: Karina Halevy, Karly Hou, Charumathi Badrinath
Abstract: Data augmentation methods, especially SoTA interpolation-based methods such as Fair Mixup, have been widely shown to increase model fairness. However, this fairness is evaluated on metrics that do not capture model uncertainty and on datasets with only one, relatively large, minority group. As a remedy, multicalibration has been introduced to measure fairness while accommodating uncertainty and accounting for multiple minority groups. However, existing methods of improving multicalibration involve reducing initial training data to create a holdout set for post-processing, which is not ideal when minority training data is already sparse. This paper uses multicalibration to more rigorously examine data augmentation for classification fairness. We stress-test four versions of Fair Mixup on two structured data classification problems with up to 81 marginalized groups, evaluating multicalibration violations and balanced accuracy. We find that on nearly every experiment, Fair Mixup \textit{worsens} baseline performance and fairness, but the simple vanilla Mixup \textit{outperforms} both Fair Mixup and the baseline, especially when calibrating on small groups. \textit{Combining} vanilla Mixup with multicalibration post-processing, which enforces multicalibration through post-processing on a holdout set, further increases fairness.
Authors: Jinhyeok Choi, Heehyeon Kim, Joyce Jiyoung Whang
Abstract: Graph neural networks (GNNs) have emerged as an effective tool for fraud detection, identifying fraudulent users, and uncovering malicious behaviors. However, attacks against GNN-based fraud detectors and their risks have rarely been studied, thereby leaving potential threats unaddressed. Recent findings suggest that frauds are increasingly organized as gangs or groups. In this work, we design attack scenarios where fraud gangs aim to make their fraud nodes misclassified as benign by camouflaging their illicit activities in collusion. Based on these scenarios, we study adversarial attacks against GNN-based fraud detectors by simulating attacks of fraud gangs in three real-world fraud cases: spam reviews, fake news, and medical insurance frauds. We define these attacks as multi-target graph injection attacks and propose MonTi, a transformer-based Multi-target one-Time graph injection attack model. MonTi simultaneously generates attributes and edges of all attack nodes with a transformer encoder, capturing interdependencies between attributes and edges more effectively than most existing graph injection attack methods that generate these elements sequentially. Additionally, MonTi adaptively allocates the degree budget for each attack node to explore diverse injection structures involving target, candidate, and attack nodes, unlike existing methods that fix the degree budget across all attack nodes. Experiments show that MonTi outperforms the state-of-the-art graph injection attack methods on five real-world graphs.
Authors: Hengrong Du, Qi Feng, Changwei Tu, Xiaoyu Wang, Lingjiong Zhu
Abstract: We consider the constrained sampling problem where the goal is to sample from a target distribution on a constrained domain. We propose skew-reflected non-reversible Langevin dynamics (SRNLD), a continuous-time stochastic differential equation with skew-reflected boundary. We obtain non-asymptotic convergence rate of SRNLD to the target distribution in both total variation and 1-Wasserstein distances. By breaking reversibility, we show that the convergence is faster than the special case of the reversible dynamics. Based on the discretization of SRNLD, we propose skew-reflected non-reversible Langevin Monte Carlo (SRNLMC), and obtain non-asymptotic discretization error from SRNLD, and convergence guarantees to the target distribution in 1-Wasserstein distance. We show better performance guarantees than the projected Langevin Monte Carlo in the literature that is based on the reversible dynamics. Numerical experiments are provided for both synthetic and real datasets to show efficiency of the proposed algorithms.
Authors: Soumyendu Sarkar, Ashwin Ramesh Babu, Sajad Mousavi, Vineet Gundecha, Sahand Ghorbanpour, Avisek Naug, Ricardo Luna Gutierrez, Antonio Guillen
Abstract: We present a Reinforcement Learning Platform for Adversarial Black-box untargeted and targeted attacks, RLAB, that allows users to select from various distortion filters to create adversarial examples. The platform uses a Reinforcement Learning agent to add minimum distortion to input images while still causing misclassification by the target model. The agent uses a novel dual-action method to explore the input image at each step to identify sensitive regions for adding distortions while removing noises that have less impact on the target model. This dual action leads to faster and more efficient convergence of the attack. The platform can also be used to measure the robustness of image classification models against specific distortion types. Also, retraining the model with adversarial samples significantly improved robustness when evaluated on benchmark datasets. The proposed platform outperforms state-of-the-art methods in terms of the average number of queries required to cause misclassification. This advances trustworthiness with a positive social impact.
Authors: Elham Kiyani, Khemraj Shukla, Jorge F. Urb\'an, J\'er\^ome Darbon, George Em Karniadakis
Abstract: Physics-Informed Neural Networks (PINNs) have revolutionized the computation of PDE solutions by integrating partial differential equations (PDEs) into the neural network's training process as soft constraints, becoming an important component of the scientific machine learning (SciML) ecosystem. More recently, physics-informed Kolmogorv-Arnold networks (PIKANs) have also shown to be effective and comparable in accuracy with PINNs. In their current implementation, both PINNs and PIKANs are mainly optimized using first-order methods like Adam, as well as quasi-Newton methods such as BFGS and its low-memory variant, L-BFGS. However, these optimizers often struggle with highly non-linear and non-convex loss landscapes, leading to challenges such as slow convergence, local minima entrapment, and (non)degenerate saddle points. In this study, we investigate the performance of Self-Scaled BFGS (SSBFGS), Self-Scaled Broyden (SSBroyden) methods and other advanced quasi-Newton schemes, including BFGS and L-BFGS with different line search strategies approaches. These methods dynamically rescale updates based on historical gradient information, thus enhancing training efficiency and accuracy. We systematically compare these optimizers -- using both PINNs and PIKANs -- on key challenging linear, stiff, multi-scale and non-linear PDEs, including the Burgers, Allen-Cahn, Kuramoto-Sivashinsky, and Ginzburg-Landau equations. Our findings provide state-of-the-art results with orders-of-magnitude accuracy improvements without the use of adaptive weights or any other enhancements typically employed in PINNs. More broadly, our results reveal insights into the effectiveness of second-order optimization strategies in significantly improving the convergence and accurate generalization of PINNs and PIKANs.
Authors: Naoki Saito, David Weber
Abstract: We propose a new method to extract discriminant and explainable features from a particular machine learning model, i.e., a combination of the scattering transform and the multiclass logistic regression. Although this model is well-known for its ability to learn various signal classes with high classification rate, it remains elusive to understand why it can generate such successful classification, mainly due to the nonlinearity of the scattering transform. In order to uncover the meaning of the scattering transform coefficients selected by the multiclass logistic regression (with the Lasso penalty), we adopt zeroth-order optimization algorithms to search an input pattern that maximizes the class probability of a class of interest given the learned model. In order to do so, it turns out that imposing sparsity and smoothness of input patterns is important. We demonstrate the effectiveness of our proposed method using a couple of synthetic time-series classification problems.
Authors: Feng Chen, Allan Raventos, Nan Cheng, Surya Ganguli, Shaul Druckmann
Abstract: Recent progress in large language models (LLMs) highlights the power of scaling test-time compute to achieve strong performance on complex tasks, such as mathematical reasoning and code generation. This raises a critical question: how should model training be modified to optimize performance under a subsequent test-time compute strategy and budget? To explore this, we focus on pass@N, a simple test-time strategy that searches for a correct answer in $N$ independent samples. We show, surprisingly, that training with cross-entropy (CE) loss can be ${\it misaligned}$ with pass@N in that pass@N accuracy ${\it decreases}$ with longer training. We explain the origins of this misalignment in terms of model overconfidence induced by CE, and experimentally verify our prediction of overconfidence as an impediment to scaling test-time compute via pass@N. Furthermore we suggest a principled, modified training loss that is better aligned to pass@N by limiting model confidence and rescuing pass@N test performance. Our algorithm demonstrates improved mathematical reasoning on MATH and MiniF2F benchmarks under several scenarios: (1) providing answers to math questions; and (2) proving theorems by searching over proof trees of varying shapes. Overall our work underscores the importance of co-designing two traditionally separate phases of LLM development: training-time protocols and test-time search and reasoning strategies.
Authors: Vibeke Binz Vallevik, Serena Elizabeth Marshall, Aleksandar Babic, Jan Franz Nygaard
Abstract: Synthetic data is emerging as a cost-effective solution necessary to meet the increasing data demands of AI development, created either from existing knowledge or derived from real data. The traditional classification of synthetic data types into hybrid, partial or fully synthetic datasets has limited value and does not reflect the ever-increasing methods to generate synthetic data. The generation method and their source jointly shape the characteristics of synthetic data, which in turn determines its practical applications. We make a case for an alternative approach to grouping synthetic data types that better reflect privacy perspectives in order to facilitate regulatory guidance in the generation and processing of synthetic data. This approach to classification provides flexibility to new advancements like deep generative methods and offers a more practical framework for future applications.
Authors: Weigao Sun, Disen Lan, Tong Zhu, Xiaoye Qu, Yu Cheng
Abstract: Linear Sequence Modeling (LSM) like linear attention, state space models and linear RNNs, and Mixture-of-Experts (MoE) have recently emerged as significant architectural improvements. In this paper, we introduce Linear-MoE, a production-level system for modeling and training large-scale models that integrate LSM with MoE. Linear-MoE leverages the advantages of both LSM modules for linear-complexity sequence modeling and MoE layers for sparsely activation, aiming to offer high performance with efficient training. The Linear-MoE system comprises: 1) Modeling subsystem, which provides a unified framework supporting all instances of LSM. and 2) Training subsystem, which facilitates efficient training by incorporating various advanced parallelism technologies, particularly Sequence Parallelism designed for Linear-MoE models. Additionally, we explore hybrid models that combine Linear-MoE layers with standard Transformer-MoE layers with its Sequence Parallelism to further enhance model flexibility and performance. Evaluations on two model series, A0.3B-2B and A1B-7B, demonstrate Linear-MoE achieves efficiency gains while maintaining competitive performance on various benchmarks, showcasing its potential as a next-generation foundational model architecture. Code: https://github.com/OpenSparseLLMs/Linear-MoE.
Authors: Leo Widmer, Jiawei Huang, Niao He
Abstract: Incentive design is a popular framework for guiding agents' learning dynamics towards desired outcomes by providing additional payments beyond intrinsic rewards. However, most existing works focus on a finite, small set of agents or assume complete knowledge of the game, limiting their applicability to real-world scenarios involving large populations and model uncertainty. To address this gap, we study the design of steering rewards in Mean-Field Games (MFGs) with density-independent transitions, where both the transition dynamics and intrinsic reward functions are unknown. This setting presents non-trivial challenges, as the mediator must incentivize the agents to explore for its model learning under uncertainty, while simultaneously steer them to converge to desired behaviors without incurring excessive incentive payments. Assuming agents exhibit no(-adaptive) regret behaviors, we contribute novel optimistic exploration algorithms. Theoretically, we establish sub-linear regret guarantees for the cumulative gaps between the agents' behaviors and the desired ones. In terms of the steering cost, we demonstrate that our total incentive payments incur only sub-linear excess, competing with a baseline steering strategy that stabilizes the target policy as an equilibrium. Our work presents an effective framework for steering agents behaviors in large-population systems under uncertainty.
Authors: Max Simchowitz, Daniel Pfrommer, Ali Jadbabaie
Abstract: We study the problem of imitating an expert demonstrator in a discrete-time, continuous state-and-action control system. We show that, even if the dynamics satisfy a control-theoretic property called exponentially stability (i.e. the effects of perturbations decay exponentially quickly), and the expert is smooth and deterministic, any smooth, deterministic imitator policy necessarily suffers error on execution that is exponentially larger, as a function of problem horizon, than the error under the distribution of expert training data. Our negative result applies to any algorithm which learns solely from expert data, including both behavior cloning and offline-RL algorithms, unless the algorithm produces highly "improper" imitator policies--those which are non-smooth, non-Markovian, or which exhibit highly state-dependent stochasticity--or unless the expert trajectory distribution is sufficiently "spread." We provide experimental evidence of the benefits of these more complex policy parameterizations, explicating the benefits of today's popular policy parameterizations in robot learning (e.g. action-chunking and Diffusion Policies). We also establish a host of complementary negative and positive results for imitation in control systems.
Authors: Tabia Tanzin Prama, Jannatul Ferdaws Amrin, Md. Mushfique Anwar, Iqbal H. Sarker
Abstract: The rise of social media has significantly increased the prevalence of cyberbullying (CB), posing serious risks to both mental and physical well-being. Effective detection systems are essential for mitigating its impact. While several machine learning (ML) models have been developed, few incorporate victims' psychological, demographic, and behavioral factors alongside bullying comments to assess severity. In this study, we propose an AI model intregrating user-specific attributes, including psychological factors (self-esteem, anxiety, depression), online behavior (internet usage, disciplinary history), and demographic attributes (race, gender, ethnicity), along with social media comments. Additionally, we introduce a re-labeling technique that categorizes social media comments into three severity levels: Not Bullying, Mild Bullying, and Severe Bullying, considering user-specific factors.Our LSTM model is trained using 146 features, incorporating emotional, topical, and word2vec representations of social media comments as well as user-level attributes and it outperforms existing baseline models, achieving the highest accuracy of 98\% and an F1-score of 0.97. To identify key factors influencing the severity of cyberbullying, we employ explainable AI techniques (SHAP and LIME) to interpret the model's decision-making process. Our findings reveal that, beyond hate comments, victims belonging to specific racial and gender groups are more frequently targeted and exhibit higher incidences of depression, disciplinary issues, and low self-esteem. Additionally, individuals with a prior history of bullying are at a greater risk of becoming victims of cyberbullying.
Authors: Bin Han, Di Feng, Jie Wang, Hans D. Schotten
Abstract: The rapid growth of artificial intelligence (AI) has raised privacy concerns over user data, leading to regulations like the General Data Protection Regulation (GDPR) and the California Consumer Privacy Act (CCPA). With the essential toolbox provided by machine unlearning, AI service providers are now able to remove user data from their trained models as well as the training datasets, so as to comply with such regulations. However, extensive data redemption can be costly and degrade model accuracy. To balance the cost of unlearning and the privacy protection, we propose a buyer-initiated auction mechanism for data redemption, enabling the service provider to purchase data from willing users with appropriate compensation. This approach does not require the server to have any a priori knowledge about the users' privacy preference, and provides an efficient solution for maximizing the social welfare in the investigated problem.
Authors: Jiahui Lu, Shuang Wu, Zhenkai Qin, Guifang Yang
Abstract: To enhance the accuracy and robustness of PM$_{2.5}$ concentration forecasting, this paper introduces FALNet, a Frequency-Aware LSTM Network that integrates frequency-domain decomposition, temporal modeling, and attention-based refinement. The model first applies STL and FFT to extract trend, seasonal, and denoised residual components, effectively filtering out high-frequency noise. The filtered residuals are then fed into a stacked LSTM to capture long-term dependencies, followed by a multi-head attention mechanism that dynamically focuses on key time steps. Experiments conducted on real-world urban air quality datasets demonstrate that FALNet consistently outperforms conventional models across standard metrics such as MAE, RMSE, and $R^2$. The model shows strong adaptability in capturing sharp fluctuations during pollution peaks and non-stationary conditions. These results validate the effectiveness and generalizability of FALNet for real-time air pollution prediction, environmental risk assessment, and decision-making support.
Authors: Israel Campero Jurado, Pieter Gijsbers, Joaquin Vanschoren
Abstract: Automated Machine Learning (AutoML) automatically builds machine learning (ML) models on data. The de facto standard for evaluating new AutoML frameworks for tabular data is the AutoML Benchmark (AMLB). AMLB proposed to evaluate AutoML frameworks using 1- and 4-hour time budgets across 104 tasks. We argue that shorter time constraints should be considered for the benchmark because of their practical value, such as when models need to be retrained with high frequency, and to make AMLB more accessible. This work considers two ways in which to reduce the overall computation used in the benchmark: smaller time constraints and the use of early stopping. We conduct evaluations of 11 AutoML frameworks on 104 tasks with different time constraints and find the relative ranking of AutoML frameworks is fairly consistent across time constraints, but that using early-stopping leads to a greater variety in model performance.
Authors: Tianyu Cui, Xinjie Lin, Sijia Li, Miao Chen, Qilei Yin, Qi Li, Ke Xu
Abstract: Machine learning (ML) powered network traffic analysis has been widely used for the purpose of threat detection. Unfortunately, their generalization across different tasks and unseen data is very limited. Large language models (LLMs), known for their strong generalization capabilities, have shown promising performance in various domains. However, their application to the traffic analysis domain is limited due to significantly different characteristics of network traffic. To address the issue, in this paper, we propose TrafficLLM, which introduces a dual-stage fine-tuning framework to learn generic traffic representation from heterogeneous raw traffic data. The framework uses traffic-domain tokenization, dual-stage tuning pipeline, and extensible adaptation to help LLM release generalization ability on dynamic traffic analysis tasks, such that it enables traffic detection and traffic generation across a wide range of downstream tasks. We evaluate TrafficLLM across 10 distinct scenarios and 229 types of traffic. TrafficLLM achieves F1-scores of 0.9875 and 0.9483, with up to 80.12% and 33.92% better performance than existing detection and generation methods. It also shows strong generalization on unseen traffic with an 18.6% performance improvement. We further evaluate TrafficLLM in real-world scenarios. The results confirm that TrafficLLM is easy to scale and achieves accurate detection performance on enterprise traffic.
Authors: Jiaqi He, Xiangwen Luo, Yiping Wang
Abstract: At the current stage, deep learning-based methods have demonstrated excellent capabilities in evaluating aerodynamic performance, significantly reducing the time and cost required for traditional computational fluid dynamics (CFD) simulations. However, when faced with the task of processing extremely complex three-dimensional (3D) vehicle models, the lack of large-scale datasets and training resources, coupled with the inherent diversity and complexity of the geometry of different vehicle models, means that the prediction accuracy and versatility of these networks are still not up to the level required for current production. In view of the remarkable success of Transformer models in the field of natural language processing and their strong potential in the field of image processing, this study innovatively proposes a point cloud learning framework called DrivAer Transformer (DAT). The DAT structure uses the DrivAerNet++ dataset, which contains high-fidelity CFD data of industrial-standard 3D vehicle shapes. enabling accurate estimation of air drag directly from 3D meshes, thus avoiding the limitations of traditional methods such as 2D image rendering or signed distance fields (SDF). DAT enables fast and accurate drag prediction, driving the evolution of the aerodynamic evaluation process and laying the critical foundation for introducing a data-driven approach to automotive design. The framework is expected to accelerate the vehicle design process and improve development efficiency.
Authors: Renu Sharma, Debasmita Pal, Arun Ross
Abstract: One of the major challenges in machine learning is maintaining the accuracy of the deployed model (e.g., a classifier) in a non-stationary environment. The non-stationary environment results in distribution shifts and, consequently, a degradation in accuracy. Continuous learning of the deployed model with new data could be one remedy. However, the question arises as to how we should update the model with new training data so that it retains its accuracy on the old data while adapting to the new data. In this work, we propose a task-conditioned ensemble of models to maintain the performance of the existing model. The method involves an ensemble of expert models based on task membership information. The in-domain models-based on the local outlier concept (different from the expert models) provide task membership information dynamically at run-time to each probe sample. To evaluate the proposed method, we experiment with three setups: the first represents distribution shift between tasks (LivDet-Iris-2017), the second represents distribution shift both between and within tasks (LivDet-Iris-2020), and the third represents disjoint distribution between tasks (Split MNIST). The experiments highlight the benefits of the proposed method. The source code is available at https://github.com/iPRoBe-lab/Continuous_Learning_FE_DM.
URLs: https://github.com/iPRoBe-lab/Continuous_Learning_FE_DM.
Authors: Jiaxin Liu, Xiaoqian Jiang, Xiang Li, Bohan Zhang, Jing Zhang
Abstract: Fairness has been a significant challenge in graph neural networks (GNNs) since degree biases often result in un-equal prediction performance among nodes with varying degrees. Existing GNN models focus on prediction accuracy, frequently overlooking fairness across different degree groups. To addressthis issue, we propose a novel GNN framework, namely Fairness- Aware Asymmetric Contrastive Ensemble (FairACE), which inte-grates asymmetric contrastive learning with adversarial training to improve degree fairness. FairACE captures one-hop local neighborhood information and two-hop monophily similarity to create fairer node representations and employs a degree fairness regulator to balance performance between high-degree and low-degree nodes. During model training, a novel group-balanced fairness loss is proposed to minimize classification disparities across degree groups. In addition, we also propose a novel fairness metric, the Accuracy Distribution Gap (ADG), which can quantitatively assess and ensure equitable performance across different degree-based node groups. Experimental results on both synthetic and real-world datasets demonstrate that FairACE significantly improves degree fairness metrics while maintaining competitive accuracy in comparison to the state-of-the-art GNN models.
Authors: Xingyu Dang, Christina Baek, Kaiyue Wen, Zico Kolter, Aditi Raghunathan
Abstract: We investigate a failure mode that arises during the training of reasoning models, where the diversity of generations begins to collapse, leading to suboptimal test-time scaling. Notably, the Pass@1 rate reliably improves during supervised finetuning (SFT), but Pass@k rapidly deteriorates. Surprisingly, a simple intervention of interpolating the weights of the latest SFT checkpoint with an early checkpoint, otherwise known as WiSE-FT, almost completely recovers Pass@k while also improving Pass@1. The WiSE-FT variant achieves better test-time scaling (Best@k, majority vote) and achieves superior results with less data when tuned further by reinforcement learning. Finally, we find that WiSE-FT provides complementary performance gains that cannot be achieved only through diversity-inducing decoding strategies, like temperature scaling. We formalize a bias-variance tradeoff of Pass@k with respect to the expectation and variance of Pass@1 over the test distribution. We find that WiSE-FT can reduce bias and variance simultaneously, while temperature scaling inherently trades-off between bias and variance.
Authors: Hrishikesh Viswanath, Tianyi Zhang
Abstract: Recent studies have demonstrated that large pretrained language models (LLMs) such as BERT and GPT-2 exhibit biases in token prediction, often inherited from the data distributions present in their training corpora. In response, a number of mathematical frameworks have been proposed to quantify, identify, and mitigate these the likelihood of biased token predictions. In this paper, we present a comprehensive survey of such techniques tailored towards widely used LLMs such as BERT, GPT-2, etc. We additionally introduce Fairpy, a modular and extensible toolkit that provides plug-and-play interfaces for integrating these mathematical tools, enabling users to evaluate both pretrained and custom language models. Fairpy supports the implementation of existing debiasing algorithms. The toolkit is open-source and publicly available at: \href{https://github.com/HrishikeshVish/Fairpy}{https://github.com/HrishikeshVish/Fairpy}
URLs: https://github.com/HrishikeshVish/Fairpy, https://github.com/HrishikeshVish/Fairpy
Authors: John Chiang
Abstract: In this paper, we present a practical solution to implement privacy-preserving CNN training based on mere Homomorphic Encryption (HE) technique. To our best knowledge, this is the first attempt successfully to crack this nut and no work ever before has achieved this goal. Several techniques combine to accomplish the task:: (1) with transfer learning, privacy-preserving CNN training can be reduced to homomorphic neural network training, or even multiclass logistic regression (MLR) training; (2) via a faster gradient variant called $\texttt{Quadratic Gradient}$, an enhanced gradient method for MLR with a state-of-the-art performance in convergence speed is applied in this work to achieve high performance; (3) we employ the thought of transformation in mathematics to transform approximating Softmax function in the encryption domain to the approximation of the Sigmoid function. A new type of loss function termed $\texttt{Squared Likelihood Error}$ has been developed alongside to align with this change.; and (4) we use a simple but flexible matrix-encoding method named $\texttt{Volley Revolver}$ to manage the data flow in the ciphertexts, which is the key factor to complete the whole homomorphic CNN training. The complete, runnable C++ code to implement our work can be found at: \href{https://github.com/petitioner/HE.CNNtraining}{$\texttt{https://github.com/petitioner/HE.CNNtraining}$}. We select $\texttt{REGNET\_X\_400MF}$ as our pre-trained model for transfer learning. We use the first 128 MNIST training images as training data and the whole MNIST testing dataset as the testing data. The client only needs to upload 6 ciphertexts to the cloud and it takes $\sim 21$ mins to perform 2 iterations on a cloud with 64 vCPUs, resulting in a precision of $21.49\%$.
URLs: https://github.com/petitioner/HE.CNNtraining, https://github.com/petitioner/HE.CNNtraining
Authors: Yacine Belal, Sonia Ben Mokhtar, Mohamed Maouche, Anthony Simonet-Boulogne
Abstract: Collaborative-learning-based recommender systems, such as those employing Federated Learning (FL) and Gossip Learning (GL), allow users to train models while keeping their history of liked items on their devices. While these methods were seen as promising for enhancing privacy, recent research has shown that collaborative learning can be vulnerable to various privacy attacks. In this paper, we propose a novel attack called Community Inference Attack (CIA), which enables an adversary to identify community members based on a set of target items. What sets CIA apart is its efficiency: it operates at low computational cost by eliminating the need for training surrogate models. Instead, it uses a comparison-based approach, inferring sensitive information by comparing users' models rather than targeting any specific individual model. To evaluate the effectiveness of CIA, we conduct experiments on three real-world recommendation datasets using two recommendation models under both Federated and Gossip-like settings. The results demonstrate that CIA can be up to 10 times more accurate than random guessing. Additionally, we evaluate two mitigation strategies: Differentially Private Stochastic Gradient Descent (DP-SGD) and a Share less policy, which involves sharing fewer, less sensitive model parameters. Our findings suggest that the Share less strategy offers a better privacy-utility trade-off, especially in GL.
Authors: John Chiang
Abstract: In this manuscript, we consider the problem of privacy-preserving training of neural networks in the mere homomorphic encryption setting. We combine several exsiting techniques available, extend some of them, and finally enable the training of 3-layer neural networks for both the regression and classification problems using mere homomorphic encryption technique.
Authors: Hao Sha, Yao Mu, Yuxuan Jiang, Li Chen, Chenfeng Xu, Ping Luo, Shengbo Eben Li, Masayoshi Tomizuka, Wei Zhan, Mingyu Ding
Abstract: Existing learning-based autonomous driving (AD) systems face challenges in comprehending high-level information, generalizing to rare events, and providing interpretability. To address these problems, this work employs Large Language Models (LLMs) as a decision-making component for complex AD scenarios that require human commonsense understanding. We devise cognitive pathways to enable comprehensive reasoning with LLMs, and develop algorithms for translating LLM decisions into actionable driving commands. Through this approach, LLM decisions are seamlessly integrated with low-level controllers by guided parameter matrix adaptation. Extensive experiments demonstrate that our proposed method not only consistently surpasses baseline approaches in single-vehicle tasks, but also helps handle complex driving behaviors even multi-vehicle coordination, thanks to the commonsense reasoning capabilities of LLMs. This paper presents an initial step toward leveraging LLMs as effective decision-makers for intricate AD scenarios in terms of safety, efficiency, generalizability, and interoperability. We aspire for it to serve as inspiration for future research in this field. Project page: https://sites.google.com/view/llm-mpc
Authors: Will LeVine, Benjamin Pikus, Jacob Phillips, Berk Norman, Fernando Amat Gil, Sean Hendryx
Abstract: As deep neural networks become adopted in high-stakes domains, it is crucial to identify when inference inputs are Out-of-Distribution (OOD) so that users can be alerted of likely drops in performance and calibration despite high confidence -- ultimately to know when networks' decisions (and their uncertainty in those decisions) should be trusted. In this paper we introduce Ablated Learned Temperature Energy (or "AbeT" for short), an OOD detection method which lowers the False Positive Rate at 95\% True Positive Rate (FPR@95) by $43.43\%$ in classification compared to state of the art without training networks in multiple stages or requiring hyperparameters or test-time backward passes. We additionally provide empirical insights as to why our model learns to distinguish between In-Distribution (ID) and OOD samples while only being explicitly trained on ID samples via exposure to misclassified ID examples at training time. Lastly, we show the efficacy of our method in identifying predicted bounding boxes and pixels corresponding to OOD objects in object detection and semantic segmentation, respectively -- with an AUROC increase of $5.15\%$ in object detection and both a decrease in FPR@95 of $41.48\%$ and an increase in AUPRC of $34.20\%$ in semantic segmentation compared to previous state of the art.
Authors: Isma\"el Castillo, Paul Egels
Abstract: We consider deep neural networks in a Bayesian framework with a prior distribution sampling the network weights at random. Following a recent idea of Agapiou and Castillo (2023), who show that heavy-tailed prior distributions achieve automatic adaptation to smoothness, we introduce a simple Bayesian deep learning prior based on heavy-tailed weights and ReLU activation. We show that the corresponding posterior distribution achieves near-optimal minimax contraction rates, simultaneously adaptive to both intrinsic dimension and smoothness of the underlying function, in a variety of contexts including nonparametric regression, geometric data and Besov spaces. While most works so far need a form of model selection built-in within the prior distribution, a key aspect of our approach is that it does not require to sample hyperparameters to learn the architecture of the network. We also provide variational Bayes counterparts of the results, that show that mean-field variational approximations still benefit from near-optimal theoretical support.
Authors: Stanislav Budzinskiy
Abstract: The article concerns low-rank approximation of matrices generated by sampling a smooth function of two $m$-dimensional variables. We identify several misconceptions surrounding a claim that, for a specific class of analytic functions, such $n \times n$ matrices admit accurate entrywise approximation of rank that is independent of $m$ and grows as $\log(n)$ -- colloquially known as ''big-data matrices are approximately low-rank''. We provide a theoretical explanation of the numerical results presented in support of this claim, describing three narrower classes of functions for which function-generated matrices can be approximated within an entrywise error of order $\varepsilon$ with rank $\mathcal{O}(\log(n) \varepsilon^{-2} \log(\varepsilon^{-1}))$ that is independent of the dimension $m$: (i) functions of the inner product of the two variables, (ii) functions of the Euclidean distance between the variables, and (iii) shift-invariant positive-definite kernels. We extend our argument to tensor-train approximation of tensors generated with functions of the ''higher-order inner product'' of their multiple variables. We discuss our results in the context of low-rank approximation of (a) growing datasets and (b) attention in transformer neural networks.
Authors: Joshua Zhi En Tan, JunJie Wee, Xue Gong, Kelin Xia
Abstract: Recently, therapeutic peptides have demonstrated great promise for cancer treatment. To explore powerful anticancer peptides, artificial intelligence (AI)-based approaches have been developed to systematically screen potential candidates. However, the lack of efficient featurization of peptides has become a bottleneck for these machine-learning models. In this paper, we propose a topology-enhanced machine learning model (Top-ML) for anticancer peptides prediction. Our Top-ML employs peptide topological features derived from its sequence "connection" information characterized by vector and spectral descriptors. Our Top-ML model, employing an Extra-Trees classifier, has been validated on the AntiCP 2.0 and mACPpred 2.0 benchmark datasets, achieving state-of-the-art performance or results comparable to existing deep learning models, while providing greater interpretability. Our results highlight the potential of leveraging novel topology-based featurization to accelerate the identification of anticancer peptides.
Authors: Swarnadeep Saha, Archiki Prasad, Justin Chih-Yao Chen, Peter Hase, Elias Stengel-Eskin, Mohit Bansal
Abstract: Language models can be used to solve long-horizon planning problems in two distinct modes: a fast 'System-1' mode, directly generating plans without any explicit search or backtracking, and a slow 'System-2' mode, planning step-by-step by explicitly searching over possible actions. While System-2 is typically more effective, it is also more computationally expensive, making it infeasible for long plans or large action spaces. Moreover, isolated System-1 or 2 ignores the user's end goals, failing to provide ways to control the model's behavior. To this end, we propose the System-1.x Planner, a controllable planning framework with LLMs that is capable of generating hybrid plans and balancing between the two planning modes based on the difficulty of the problem at hand. System-1.x consists of (i) a controller, (ii) a System-1 Planner, and (iii) a System-2 Planner. Based on a user-specified hybridization factor (x) governing the mixture between System-1 and 2, the controller decomposes a problem into sub-goals, and classifies them as easy or hard to be solved by either System-1 or 2, respectively. We fine-tune all three components on top of a single base LLM, requiring only search traces as supervision. Experiments with two diverse planning tasks -- Maze Navigation and Blocksworld -- show that our System-1.x Planner outperforms a System-1 Planner, a System-2 Planner trained to approximate A* search, and also a symbolic planner (A*). We demonstrate the following key properties of our planner: (1) controllability: increasing the hybridization factor (e.g., System-1.75 vs 1.5) performs more search, improving performance, (2) flexibility: by building a neuro-symbolic variant with a neural System-1 and a symbolic System-2, we can use existing symbolic methods, and (3) generalizability: by being able to learn from different search algorithms, our method is robust to the choice of search algorithm.
Authors: Brett W. Israelsen, Nisar R. Ahmed, Matthew Aitken, Eric W. Frew, Dale A. Lawrence, Brian M. Argrow
Abstract: How can intelligent machines assess their competency to complete a task? This question has come into focus for autonomous systems that algorithmically make decisions under uncertainty. We argue that machine self-confidence -- a form of meta-reasoning based on self-assessments of system knowledge about the state of the world, itself, and ability to reason about and execute tasks -- leads to many computable and useful competency indicators for such agents. This paper presents our body of work, so far, on this concept in the form of the Factorized Machine Self-confidence (FaMSeC) framework, which holistically considers several major factors driving competency in algorithmic decision-making: outcome assessment, solver quality, model quality, alignment quality, and past experience. In FaMSeC, self-confidence indicators are derived via 'problem-solving statistics' embedded in Markov decision process solvers and related approaches. These statistics come from evaluating probabilistic exceedance margins in relation to certain outcomes and associated competency standards specified by an evaluator. Once designed, and evaluated, the statistics can be easily incorporated into autonomous agents and serve as indicators of competency. We include detailed descriptions and examples for Markov decision process agents, and show how outcome assessment and solver quality factors can be found for a range of tasking contexts through novel use of meta-utility functions, behavior simulations, and surrogate prediction models. Numerical evaluations are performed to demonstrate that FaMSeC indicators perform as desired (references to human subject studies beyond the scope of this paper are provided).
Authors: Bin Wang, Chunyu Xie, Dawei Leng, Yuhui Yin
Abstract: In the field of multimodal large language models (MLLMs), common methods typically involve unfreezing the language model during training to foster profound visual understanding. However, the fine-tuning of such models with vision-language data often leads to a diminution of their natural language processing (NLP) capabilities. To avoid this performance degradation, a straightforward solution is to freeze the language model while developing multimodal competencies. Unfortunately, previous works have not attained satisfactory outcomes. Building on the strategy of freezing the language model, we conduct thorough structural exploration and introduce the Inner-Adaptor Architecture (IAA). Specifically, the architecture incorporates multiple multimodal adaptors at varying depths within the large language model to facilitate direct interaction with the inherently text-oriented transformer layers, thereby enabling the frozen language model to acquire multimodal capabilities. Unlike previous approaches of freezing language models that require large-scale aligned data, our proposed architecture is able to achieve superior performance on small-scale datasets. We conduct extensive experiments to improve the general multimodal capabilities and visual grounding abilities of the MLLM. Our approach remarkably outperforms previous state-of-the-art methods across various vision-language benchmarks without sacrificing performance on NLP tasks. Code and models are available at https://github.com/360CVGroup/Inner-Adaptor-Architecture.
URLs: https://github.com/360CVGroup/Inner-Adaptor-Architecture.
Authors: Carlos Soto, Matthew Reimherr, Aleksandra Slavkovic, Mark Shriver
Abstract: In this paper we consider the problem of releasing a Gaussian Differentially Private (GDP) 3D human face. The human face is a complex structure with many features and inherently tied to one's identity. Protecting this data, in a formally private way, is important yet challenging given the dimensionality of the problem. We extend approximate DP techniques for functional data to the GDP framework. We further propose a novel representation, face radial curves, of a 3D face as a set of functions and then utilize our proposed GDP functional data mechanism. To preserve the shape of the face while injecting noise we rely on tools from shape analysis for our novel representation of the face. We show that our method preserves the shape of the average face and injects less noise than traditional methods for the same privacy budget. Our mechanism consists of two primary components, the first is generally applicable to function value summaries (as are commonly found in nonparametric statistics or functional data analysis) while the second is general to disk-like surfaces and hence more applicable than just to human faces.
Authors: Aditya Shirwatkar, Naman Saxena, Kishore Chandra, Shishir Kolathaya
Abstract: A core strength of Model Predictive Control (MPC) for quadrupedal locomotion has been its ability to enforce constraints and provide interpretability of the sequence of commands over the horizon. However, despite being able to plan, MPC struggles to scale with task complexity, often failing to achieve robust behavior on rapidly changing surfaces. On the other hand, model-free Reinforcement Learning (RL) methods have outperformed MPC on multiple terrains, showing emergent motions but inherently lack any ability to handle constraints or perform planning. To address these limitations, we propose a framework that integrates proprioceptive planning with RL, allowing for agile and safe locomotion behaviors through the horizon. Inspired by MPC, we incorporate an internal model that includes a velocity estimator and a Dreamer module. During training, the framework learns an expert policy and an internal model that are co-dependent, facilitating exploration for improved locomotion behaviors. During deployment, the Dreamer module solves an infinite-horizon MPC problem, adapting actions and velocity commands to respect the constraints. We validate the robustness of our training framework through ablation studies on internal model components and demonstrate improved robustness to training noise. Finally, we evaluate our approach across multi-terrain scenarios in both simulation and hardware.
Authors: Hadley Black, Euiwoong Lee, Arya Mazumdar, Barna Saha
Abstract: Recovering the underlying clustering of a set $U$ of $n$ points by asking pair-wise same-cluster queries has garnered significant interest in the last decade. Given a query $S \subset U$, $|S|=2$, the oracle returns yes if the points are in the same cluster and no otherwise. For adaptive algorithms with pair-wise queries, the number of required queries is known to be $\Theta(nk)$, where $k$ is the number of clusters. However, non-adaptive schemes require $\Omega(n^2)$ queries, which matches the trivial $O(n^2)$ upper bound attained by querying every pair of points. To break the quadratic barrier for non-adaptive queries, we study a generalization of this problem to subset queries for $|S|>2$, where the oracle returns the number of clusters intersecting $S$. Allowing for subset queries of unbounded size, $O(n)$ queries is possible with an adaptive scheme (Chakrabarty-Liao, 2024). However, the realm of non-adaptive algorithms is completely unknown. In this paper, we give the first non-adaptive algorithms for clustering with subset queries. Our main result is a non-adaptive algorithm making $O(n \log k \cdot (\log k + \log\log n)^2)$ queries, which improves to $O(n \log \log n)$ when $k$ is a constant. We also consider algorithms with a restricted query size of at most $s$. In this setting we prove that $\Omega(\max(n^2/s^2,n))$ queries are necessary and obtain algorithms making $\tilde{O}(n^2k/s^2)$ queries for any $s \leq \sqrt{n}$ and $\tilde{O}(n^2/s)$ queries for any $s \leq n$. We also consider the natural special case when the clusters are balanced, obtaining non-adaptive algorithms which make $O(n \log k) + \tilde{O}(k)$ and $O(n\log^2 k)$ queries. Finally, allowing two rounds of adaptivity, we give an algorithm making $O(n \log k)$ queries in the general case and $O(n \log \log k)$ queries when the clusters are balanced.
Authors: Jiliang Li, Yifan Zhang, Yu Huang, Kevin Leach
Abstract: Recent growth and proliferation of malware has tested practitioners' ability to promptly classify new samples according to malware families. In contrast to labor-intensive reverse engineering efforts, machine learning approaches have demonstrated increased speed and accuracy. However, most existing deep-learning malware family classifiers must be calibrated using a large number of samples that are painstakingly manually analyzed before training. Furthermore, as novel malware samples arise that are beyond the scope of the training set, additional reverse engineering effort must be employed to update the training set. The sheer volume of new samples found in the wild creates substantial pressure on practitioners' ability to reverse engineer enough malware to adequately train modern classifiers. In this paper, we present MalMixer, a malware family classifier using semi-supervised learning that achieves high accuracy with sparse training data. We present a novel domain-knowledge-aware technique for augmenting malware feature representations, enhancing few-shot performance of semi-supervised malware family classification. We show that MalMixer achieves state-of-the-art performance in few-shot malware family classification settings. Our research confirms the feasibility and effectiveness of lightweight, domain-knowledge-aware feature augmentation methods and highlights the capabilities of similar semi-supervised classifiers in addressing malware classification issues.
Authors: Kanghyun Ryu, Qiayuan Liao, Zhongyu Li, Payam Delgosha, Koushil Sreenath, Negar Mehr
Abstract: Curriculum learning is a training mechanism in reinforcement learning (RL) that facilitates the achievement of complex policies by progressively increasing the task difficulty during training. However, designing effective curricula for a specific task often requires extensive domain knowledge and human intervention, which limits its applicability across various domains. Our core idea is that large language models (LLMs), with their extensive training on diverse language data and ability to encapsulate world knowledge, present significant potential for efficiently breaking down tasks and decomposing skills across various robotics environments. Additionally, the demonstrated success of LLMs in translating natural language into executable code for RL agents strengthens their role in generating task curricula. In this work, we propose CurricuLLM, which leverages the high-level planning and programming capabilities of LLMs for curriculum design, thereby enhancing the efficient learning of complex target tasks. CurricuLLM consists of: (Step 1) Generating sequence of subtasks that aid target task learning in natural language form, (Step 2) Translating natural language description of subtasks in executable task code, including the reward code and goal distribution code, and (Step 3) Evaluating trained policies based on trajectory rollout and subtask description. We evaluate CurricuLLM in various robotics simulation environments, ranging from manipulation, navigation, and locomotion, to show that CurricuLLM can aid learning complex robot control tasks. In addition, we validate humanoid locomotion policy learned through CurricuLLM in real-world. Project website is https://iconlab.negarmehr.com/CurricuLLM/
Authors: Shubha R. Kharel, Fanchen Meng, Xiaohui Qu, Matthew R. Carbone, Deyu Lu
Abstract: X-ray absorption spectroscopy (XAS) is a powerful characterization technique for probing the local chemical environment of absorbing atoms. However, analyzing XAS data presents significant challenges, often requiring extensive, computationally intensive simulations, as well as significant domain expertise. These limitations hinder the development of fast, robust XAS analysis pipelines that are essential in high-throughput studies and for autonomous experimentation. We address these challenges with OmniXAS, a framework that contains a suite of transfer learning approaches for XAS prediction, each contributing to improved accuracy and efficiency, as demonstrated on K-edge spectra database covering eight 3d transition metals (Ti-Cu). The OmniXAS framework is built upon three distinct strategies. First, we use M3GNet to derive latent representations of the local chemical environment of absorption sites as input for XAS prediction, achieving up to order-of-magnitude improvements over conventional featurization techniques. Second, we employ a hierarchical transfer learning strategy, training a universal multi-task model across elements before fine-tuning for element-specific predictions. Models based on this cascaded approach after element-wise fine-tuning outperform element-specific models by up to 69%. Third, we implement cross-fidelity transfer learning, adapting a universal model to predict spectra generated by simulation of a different fidelity with a higher computational cost. This approach improves prediction accuracy by up to 11% over models trained on the target fidelity alone. Our approach boosts the throughput of XAS modeling by orders of magnitude versus first-principles simulations and is extendable to XAS prediction for a broader range of elements. This transfer learning framework is generalizable to enhance deep-learning models that target other properties in materials research.
Authors: Lesi Chen, Chengchang Liu, Jingzhao Zhang
Abstract: This paper studies second-order methods for convex-concave minimax optimization. Monteiro and Svaiter (2012) proposed a method to solve the problem with an optimal iteration complexity of $\mathcal{O}(\epsilon^{-3/2})$ to find an $\epsilon$-saddle point. However, it is unclear whether the computational complexity, $\mathcal{O}((N+ d^2) d \epsilon^{-2/3})$, can be improved. In the above, we follow Doikov et al. (2023) and assume the complexity of obtaining a first-order oracle as $N$ and the complexity of obtaining a second-order oracle as $dN$. In this paper, we show that the computation cost can be reduced by reusing Hessian across iterations. Our methods take the overall computational complexity of $ \tilde{\mathcal{O}}( (N+d^2)(d+ d^{2/3}\epsilon^{-2/3}))$, which improves those of previous methods by a factor of $d^{1/3}$. Furthermore, we generalize our method to strongly-convex-strongly-concave minimax problems and establish the complexity of $\tilde{\mathcal{O}}((N+d^2) (d + d^{2/3} \kappa^{2/3}) )$ when the condition number of the problem is $\kappa$, enjoying a similar speedup upon the state-of-the-art method. Numerical experiments on both real and synthetic datasets also verify the efficiency of our method.
Authors: Jiayi Zhang, Jinyu Xiang, Zhaoyang Yu, Fengwei Teng, Xionghui Chen, Jiaqi Chen, Mingchen Zhuge, Xin Cheng, Sirui Hong, Jinlin Wang, Bingnan Zheng, Bang Liu, Yuyu Luo, Chenglin Wu
Abstract: Large language models (LLMs) have demonstrated remarkable potential in solving complex tasks across diverse domains, typically by employing agentic workflows that follow detailed instructions and operational sequences. However, constructing these workflows requires significant human effort, limiting scalability and generalizability. Recent research has sought to automate the generation and optimization of these workflows, but existing methods still rely on initial manual setup and fall short of achieving fully automated and effective workflow generation. To address this challenge, we reformulate workflow optimization as a search problem over code-represented workflows, where LLM-invoking nodes are connected by edges. We introduce AFlow, an automated framework that efficiently explores this space using Monte Carlo Tree Search, iteratively refining workflows through code modification, tree-structured experience, and execution feedback. Empirical evaluations across six benchmark datasets demonstrate AFlow's efficacy, yielding a 5.7% average improvement over state-of-the-art baselines. Furthermore, AFlow enables smaller models to outperform GPT-4o on specific tasks at 4.55% of its inference cost in dollars. The code is available at https://github.com/FoundationAgents/AFlow.
Authors: Christos Xypolopoulos, Guokan Shang, Xiao Fei, Giannis Nikolentzos, Hadi Abdine, Iakovos Evdaimon, Michail Chatzianastasis, Giorgos Stamou, Michalis Vazirgiannis
Abstract: Large language models have evolved to process multiple modalities beyond text, such as images and audio, which motivates us to explore how to effectively leverage them for graph reasoning tasks. The key question, therefore, is how to transform graphs into linear sequences of tokens, a process we term "graph linearization", so that LLMs can handle graphs naturally. We consider that graphs should be linearized meaningfully to reflect certain properties of natural language text, such as local dependency and global alignment, in order to ease contemporary LLMs, trained on trillions of textual tokens, better understand graphs. To achieve this, we developed several graph linearization methods based on graph centrality and degeneracy. These methods are further enhanced using node relabeling techniques. The experimental results demonstrate the effectiveness of our methods compared to the random linearization baseline. Our work introduces novel graph representations suitable for LLMs, contributing to the potential integration of graph machine learning with the trend of multimodal processing using a unified transformer model.
Authors: Artem Maevskiy, Alexandra Carvalho, Emil Sataev, Volha Turchyna, Keian Noori, Aleksandr Rodin, A. H. Castro Neto, Andrey Ustyuzhanin
Abstract: Discovering new superionic materials is essential for advancing solid-state batteries, which offer improved energy density and safety compared to the traditional lithium-ion batteries with liquid electrolytes. Conventional computational methods for identifying such materials are resource-intensive and not easily scalable. Recently, universal interatomic potential models have been developed using equivariant graph neural networks. These models are trained on extensive datasets of first-principles force and energy calculations. One can achieve significant computational advantages by leveraging them as the foundation for traditional methods of assessing the ionic conductivity, such as molecular dynamics or nudged elastic band techniques. However, the generalization error from model inference on diverse atomic structures arising in such calculations can compromise the reliability of the results. In this work, we propose an approach for the quick and reliable screening of ionic conductors through the analysis of a universal interatomic potential. Our method incorporates a set of heuristic structure descriptors that effectively employ the rich knowledge of the underlying model while requiring minimal generalization capabilities. Using our descriptors, we rank lithium-containing materials in the Materials Project database according to their expected ionic conductivity. Eight out of the ten highest-ranked materials are confirmed to be superionic at room temperature in first-principles calculations. Notably, our method achieves a speed-up factor of approximately 50 compared to molecular dynamics driven by a machine-learning potential, and is at least 3,000 times faster compared to first-principles molecular dynamics.
Authors: Rak-Kyeong Seong
Abstract: We introduce a generative AI model to obtain Type IIB brane configurations that realize toric phases of a family of 4d N=1 supersymmetric gauge theories. These 4d N=1 quiver gauge theories are worldvolume theories of a D3-brane probing a toric Calabi-Yau 3-fold. The Type IIB brane configurations are given by the coamoeba projection of the mirror curve associated with the toric Calabi-Yau 3-fold. The shape of the mirror curve and its coamoeba projection, as well as the corresponding Type IIB brane configuration and the toric phase of the 4d N=1 theory, all depend on the complex structure moduli parameterizing the mirror curve. We train a generative AI model, a conditional variational autoencoder (CVAE), that takes a choice of complex structure moduli as input and generates the corresponding coamoeba. This enables us not only to obtain a high-resolution representation of the entire phase space for a family of 4d N=1 theories corresponding to the same toric Calabi-Yau 3-fold, but also to continuously track the movements of the mirror curve and the branes wrapping the curve in the corresponding Type IIB brane configurations during phase transitions associated with Seiberg duality.
Authors: Kun Li, Dan Guo, Guoliang Chen, Chunxiao Fan, Jingyuan Xu, Zhiliang Wu, Hehe Fan, Meng Wang
Abstract: Micro-Action Recognition (MAR) has gained increasing attention due to its crucial role as a form of non-verbal communication in social interactions, with promising potential for applications in human communication and emotion analysis. However, current approaches often overlook the inherent ambiguity in micro-actions, which arises from the wide category range and subtle visual differences between categories. This oversight hampers the accuracy of micro-action recognition. In this paper, we propose a novel Prototypical Calibrating Ambiguous Network (PCAN) to unleash and mitigate the ambiguity of MAR. Firstly, we employ a hierarchical action-tree to identify the ambiguous sample, categorizing them into distinct sets of ambiguous samples of false negatives and false positives, considering both body- and action-level categories. Secondly, we implement an ambiguous contrastive refinement module to calibrate these ambiguous samples by regulating the distance between ambiguous samples and their corresponding prototypes. This calibration process aims to pull false negative (FN) samples closer to their respective prototypes and push false positive (FP) samples apart from their affiliated prototypes. In addition, we propose a new prototypical diversity amplification loss to strengthen the model's capacity by amplifying the differences between different prototypes. Finally, we propose a prototype-guided rectification to rectify prediction by incorporating the representability of prototypes. Extensive experiments conducted on the benchmark dataset demonstrate the superior performance of our method compared to existing approaches. The code is available at https://github.com/kunli-cs/PCAN.
Authors: Zhimin Zhao
Abstract: Foundation models (FMs), particularly large language models (LLMs), have shown significant promise in various software engineering (SE) tasks, including code generation, debugging, and requirement refinement. Despite these advances, existing evaluation frameworks are insufficient for assessing model performance in iterative, context-rich workflows characteristic of SE activities. To address this limitation, we introduce SE Arena, an interactive platform designed to evaluate SE-focused chatbots. SE Arena provides a transparent, open-source leaderboard, supports multi-round conversational workflows, and enables end-to-end model comparisons. The platform introduces novel metrics, including the consistency score that measures model consistency through self-play matches. Moreover, SE Arena incorporates a new feature called RepoChat, which automatically injects repository-related context (e.g., issues, commits, pull requests) into the conversation, further aligning evaluations with real-world development processes. This paper outlines the design and capabilities of SE Arena, emphasizing its potential to advance the evaluation and practical application of FMs in software engineering.
Authors: Wei Xiao, Huiying Wang, Qifeng Zhou
Abstract: Sequential recommendation is a key area in the field of recommendation systems aiming to model user interest based on historical interaction sequences with irregular intervals. While previous recurrent neural network-based and attention-based approaches have achieved significant results, they have limitations in capturing system continuity due to the discrete characteristics. In the context of continuous-time modeling, state space model (SSM) offers a potential solution, as it can effectively capture the dynamic evolution of user interest over time. However, existing SSM-based approaches ignore the impact of irregular time intervals within historical user interactions, making it difficult to model complexed user-item transitions in sequences. To address this issue, we propose a hybrid SSM-based model called SS4Rec for continuous-time sequential recommendation. SS4Rec integrates a time-aware SSM to handle irregular time intervals and a relation-aware SSM to model contextual dependencies, enabling it to infer user interest from both temporal and sequential perspectives. In the training process, the time-aware SSM and the relation-aware SSM are discretized by variable stepsizes according to user interaction time intervals and input data, respectively. This helps capture the continuous dependency from irregular time intervals and provides time-specific personalized recommendations. Experimental studies on five benchmark datasets demonstrate the superiority and effectiveness of SS4Rec.
Authors: Tommaso Mencattini, Adrian Robert Minut, Donato Crisostomi, Andrea Santilli, Emanuele Rodol\`a
Abstract: Evolutionary model merging enables the creation of high-performing multi-task models but remains computationally prohibitive for consumer hardware. We introduce MERGE$^3$, an efficient framework that makes evolutionary merging feasible on a single GPU by reducing fitness computation costs 50$\times$ while preserving performance. MERGE$^3$ achieves this by Extracting a reduced dataset for evaluation, Estimating model abilities using Item Response Theory (IRT), and Evolving optimal merges via IRT-based performance estimators. Our method enables state-of-the-art multilingual and cross-lingual merging, transferring knowledge across languages with significantly lower computational overhead. We provide theoretical guarantees and an open-source library, democratizing high-quality model merging.
Authors: Zhihang Liu, Chen-Wei Xie, Bin Wen, Feiwu Yu, Jixuan Chen, Boqiang Zhang, Nianzu Yang, Pandeng Li, Yinglu Li, Zuan Gao, Yun Zheng, Hongtao Xie
Abstract: Visual captioning benchmarks have become outdated with the emergence of modern multimodal large language models (MLLMs), as the brief ground-truth sentences and traditional metrics fail to assess detailed captions effectively. While recent benchmarks attempt to address this by focusing on keyword extraction or object-centric evaluation, they remain limited to vague-view or object-view analyses and incomplete visual element coverage. In this paper, we introduce CAPability, a comprehensive multi-view benchmark for evaluating visual captioning across 12 dimensions spanning six critical views. We curate nearly 11K human-annotated images and videos with visual element annotations to evaluate the generated captions. CAPability stably assesses both the correctness and thoroughness of captions using F1-score. By converting annotations to QA pairs, we further introduce a heuristic metric, \textit{know but cannot tell} ($K\bar{T}$), indicating a significant performance gap between QA and caption capabilities. Our work provides the first holistic analysis of MLLMs' captioning abilities, as we identify their strengths and weaknesses across various dimensions, guiding future research to enhance specific aspects of capabilities.
Authors: Maryam Al Shami, Jun Yan, Emmanuel Thepie Fapi
Abstract: The lack of a unified mechanism to coordinate and prioritize the actions of different applications can create three types of conflicts (direct, indirect, and implicit). Conflict management in O-RAN refers to the process of identifying and resolving conflicts between network applications. In our paper, we introduce a novel data-driven GCN-based method called GRAPH-based Intelligent xApp Conflict Prediction and Analysis (GRAPHICA) based on Graph Convolutional Network (GCN). It predicts three types of conflicts (direct, indirect, and implicit) and pinpoints the root causes (xApps). GRAPHICA captures the complex and hidden dependencies among the xApps, controlled parameters, and KPIs in O-RAN to predict possible conflicts. Then, it identifies the root causes (xApps) contributing to the predicted conflicts. The proposed method was tested on highly imbalanced synthesized datasets where conflict instances range from 40% to 10%. The model is tested in a setting that simulates real-world scenarios where conflicts are rare to assess its performance. Experimental results demonstrate a high F1-score over 98% for the synthesized datasets with different levels of class imbalance.
Authors: Mukesh Sahani, Binanda Sengupta
Abstract: Deep learning, when integrated with a large amount of training data, has the potential to outperform machine learning in terms of high accuracy. Recently, privacy-preserving deep learning has drawn significant attention of the research community. Different privacy notions in deep learning include privacy of data provided by data-owners and privacy of parameters and/or hyperparameters of the underlying neural network. Federated learning is a popular privacy-preserving execution environment where data-owners participate in learning the parameters collectively without leaking their respective data to other participants. However, federated learning suffers from certain security/privacy issues. In this paper, we propose Split-n-Chain, a variant of split learning where the layers of the network are split among several distributed nodes. Split-n-Chain achieves several privacy properties: data-owners need not share their training data with other nodes, and no nodes have access to the parameters and hyperparameters of the neural network (except that of the respective layers they hold). Moreover, Split-n-Chain uses blockchain to audit the computation done by different nodes. Our experimental results show that: Split-n-Chain is efficient, in terms of time required to execute different phases, and the training loss trend is similar to that for the same neural network when implemented in a monolithic fashion.
Authors: Steeven Janny, Herv\'e Poirier, Leonid Antsfeld, Guillaume Bono, Gianluca Monaci, Boris Chidlovskii, Francesco Giuliari, Alessio Del Bue, Christian Wolf
Abstract: Progress in Embodied AI has made it possible for end-to-end-trained agents to navigate in photo-realistic environments with high-level reasoning and zero-shot or language-conditioned behavior, but benchmarks are still dominated by simulation. In this work, we focus on the fine-grained behavior of fast-moving real robots and present a large-scale experimental study involving \numepisodes{} navigation episodes in a real environment with a physical robot, where we analyze the type of reasoning emerging from end-to-end training. In particular, we study the presence of realistic dynamics which the agent learned for open-loop forecasting, and their interplay with sensing. We analyze the way the agent uses latent memory to hold elements of the scene structure and information gathered during exploration. We probe the planning capabilities of the agent, and find in its memory evidence for somewhat precise plans over a limited horizon. Furthermore, we show in a post-hoc analysis that the value function learned by the agent relates to long-term planning. Put together, our experiments paint a new picture on how using tools from computer vision and sequential decision making have led to new capabilities in robotics and control. An interactive tool is available at europe.naverlabs.com/research/publications/reasoning-in-visual-navigation-of-end-to-end-trained-agents.
Authors: Yifan Zhang, Chen Huang, Zachary Karas, Dung Thuy Nguyen, Kevin Leach, Yu Huang
Abstract: Human attention provides valuable yet underexploited signals for code LLM training, offering a perspective beyond purely machine-driven attention. Despite the complexity and cost of collecting eye-tracking data, there has also been limited progress in systematically using these signals for code LLM training. To address both issues, we propose a cohesive pipeline spanning augmentation and reward-based fine-tuning. Specifically, we introduce (1) an eye-tracking path augmentation method to expand programmer attention datasets, (2) a pattern abstraction step that refines raw fixations into learnable attention motifs, and (3) a reward-guided strategy for integrating these insights directly into a CodeT5 supervised fine-tuning process. Our experiments yield +7.16 in CodeBLEU on the CodeXGlue benchmark for code summarization, underscoring how uniting human and machine attention can boost code intelligence. We hope this work encourages broader exploration of human-centric methods in next-generation AI4SE.
Authors: Matthew Greenig, Haowen Zhao, Vladimir Radenkovic, Aubin Ramon, Pietro Sormanni
Abstract: Designing antibody sequences to better resemble those observed in natural human repertoires is a key challenge in biologics development. We introduce IgCraft: a multi-purpose model for paired human antibody sequence generation, built on Bayesian Flow Networks. IgCraft presents one of the first unified generative modeling frameworks capable of addressing multiple antibody sequence design tasks with a single model, including unconditional sampling, sequence inpainting, inverse folding, and CDR motif scaffolding. Our approach achieves competitive results across the full spectrum of these tasks while constraining generation to the space of human antibody sequences, exhibiting particular strengths in CDR motif scaffolding (grafting) where we achieve state-of-the-art performance in terms of humanness and preservation of structural properties. By integrating previously separate tasks into a single scalable generative model, IgCraft provides a versatile platform for sampling human antibody sequences under a variety of contexts relevant to antibody discovery and engineering. Model code and weights are publicly available at https://github.com/mgreenig/IgCraft.
Authors: Yuxiang Zheng, Dayuan Fu, Xiangkun Hu, Xiaojie Cai, Lyumanshan Ye, Pengrui Lu, Pengfei Liu
Abstract: Large Language Models (LLMs) equipped with web search capabilities have demonstrated impressive potential for deep research tasks. However, current approaches predominantly rely on either manually engineered prompts (prompt engineering-based) with brittle performance or reinforcement learning within controlled Retrieval-Augmented Generation (RAG) environments (RAG-based) that fail to capture the complexities of real-world interaction. In this paper, we introduce DeepResearcher, the first comprehensive framework for end-to-end training of LLM-based deep research agents through scaling reinforcement learning (RL) in real-world environments with authentic web search interactions. Unlike RAG-based approaches that assume all necessary information exists within a fixed corpus, our method trains agents to navigate the noisy, unstructured, and dynamic nature of the open web. We implement a specialized multi-agent architecture where browsing agents extract relevant information from various webpage structures and overcoming significant technical challenges. Extensive experiments on open-domain research tasks demonstrate that DeepResearcher achieves substantial improvements of up to 28.9 points over prompt engineering-based baselines and up to 7.2 points over RAG-based RL agents. Our qualitative analysis reveals emergent cognitive behaviors from end-to-end RL training, including the ability to formulate plans, cross-validate information from multiple sources, engage in self-reflection to redirect research, and maintain honesty when unable to find definitive answers. Our results highlight that end-to-end training in real-world web environments is not merely an implementation detail but a fundamental requirement for developing robust research capabilities aligned with real-world applications. We release DeepResearcher at https://github.com/GAIR-NLP/DeepResearcher.
Authors: Guido Barducci, Ivan Rossi, Francesco Codic\`e, Cesare Rollo, Valeria Repetto, Corrado Pancotti, Virginia Iannibelli, Tiziana Sanavia, Piero Fariselli
Abstract: Understanding how residue variations affect protein stability is crucial for designing functional proteins and deciphering the molecular mechanisms underlying disease-related mutations. Recent advances in protein language models (PLMs) have revolutionized computational protein analysis, enabling, among other things, more accurate predictions of mutational effects. In this work, we introduce JanusDDG, a deep learning framework that leverages PLM-derived embeddings and a bidirectional cross-attention transformer architecture to predict $\Delta \Delta G$ of single and multiple-residue mutations while simultaneously being constrained to respect fundamental thermodynamic properties, such as antisymmetry and transitivity. Unlike conventional self-attention, JanusDDG computes queries (Q) and values (V) as the difference between wild-type and mutant embeddings, while keys (K) alternate between the two. This cross-interleaved attention mechanism enables the model to capture mutation-induced perturbations while preserving essential contextual information. Experimental results show that JanusDDG achieves state-of-the-art performance in predicting $\Delta \Delta G$ from sequence alone, matching or exceeding the accuracy of structure-based methods for both single and multiple mutations. Code Availability:https://github.com/compbiomed-unito/JanusDDG
Authors: NVIDIA, :, Aaron Blakeman, Aarti Basant, Abhinav Khattar, Adithya Renduchintala, Akhiad Bercovich, Aleksander Ficek, Alexis Bjorlin, Ali Taghibakhshi, Amala Sanjay Deshmukh, Ameya Sunil Mahabaleshwarkar, Andrew Tao, Anna Shors, Ashwath Aithal, Ashwin Poojary, Ayush Dattagupta, Balaram Buddharaju, Bobby Chen, Boris Ginsburg, Boxin Wang, Brandon Norick, Brian Butterfield, Bryan Catanzaro, Carlo del Mundo, Chengyu Dong, Christine Harvey, Christopher Parisien, Dan Su, Daniel Korzekwa, Danny Yin, Daria Gitman, David Mosallanezhad, Deepak Narayanan, Denys Fridman, Dima Rekesh, Ding Ma, Dmytro Pykhtar, Dong Ahn, Duncan Riach, Dusan Stosic, Eileen Long, Elad Segal, Ellie Evans, Eric Chung, Erick Galinkin, Evelina Bakhturina, Ewa Dobrowolska, Fei Jia, Fuxiao Liu, Gargi Prasad, Gerald Shen, Guilin Liu, Guo Chen, Haifeng Qian, Helen Ngo, Hongbin Liu, Hui Li, Igor Gitman, Ilia Karmanov, Ivan Moshkov, Izik Golan, Jan Kautz, Jane Polak Scowcroft, Jared Casper, Jarno Seppanen, Jason Lu, Jason Sewall, Jiaqi Zeng, Jiaxuan You, Jimmy Zhang, Jing Zhang, Jining Huang, Jinze Xue, Jocelyn Huang, Joey Conway, John Kamalu, Jon Barker, Jonathan Cohen, Joseph Jennings, Jupinder Parmar, Karan Sapra, Kari Briski, Kateryna Chumachenko, Katherine Luna, Keshav Santhanam, Kezhi Kong, Kirthi Sivamani, Krzysztof Pawelec, Kumar Anik, Kunlun Li, Lawrence McAfee, Leon Derczynski, Lindsey Pavao, Luis Vega, Lukas Voegtle, Maciej Bala, Maer Rodrigues de Melo, Makesh Narsimhan Sreedhar, Marcin Chochowski, Markus Kliegl, Marta Stepniewska-Dziubinska, Matthieu Le, Matvei Novikov, Mehrzad Samadi, Michael Andersch, Michael Evans, Miguel Martinez, Mike Chrzanowski, Mike Ranzinger, Mikolaj Blaz, Misha Smelyanskiy, Mohamed Fawzy, Mohammad Shoeybi, Mostofa Patwary, Nayeon Lee, Nima Tajbakhsh, Ning Xu, Oleg Rybakov, Oleksii Kuchaiev, Olivier Delalleau, Osvald Nitski, Parth Chadha, Pasha Shamis, Paulius Micikevicius, Pavlo Molchanov, Peter Dykas, Philipp Fischer, Pierre-Yves Aquilanti, Piotr Bialecki, Prasoon Varshney, Pritam Gundecha, Przemek Tredak, Rabeeh Karimi, Rahul Kandu, Ran El-Yaniv, Raviraj Joshi, Roger Waleffe, Ruoxi Zhang, Sabrina Kavanaugh, Sahil Jain, Samuel Kriman, Sangkug Lym, Sanjeev Satheesh, Saurav Muralidharan, Sean Narenthiran, Selvaraj Anandaraj, Seonmyeong Bak, Sergey Kashirsky, Seungju Han, Shantanu Acharya, Shaona Ghosh, Sharath Turuvekere Sreenivas, Sharon Clay, Shelby Thomas, Shrimai Prabhumoye, Shubham Pachori, Shubham Toshniwal, Shyamala Prayaga, Siddhartha Jain, Sirshak Das, Slawek Kierat, Somshubra Majumdar, Song Han, Soumye Singhal, Sriharsha Niverty, Stefania Alborghetti, Suseella Panguluri, Swetha Bhendigeri, Syeda Nahida Akter, Szymon Migacz, Tal Shiri, Terry Kong, Timo Roman, Tomer Ronen, Trisha Saar, Tugrul Konuk, Tuomas Rintamaki, Tyler Poon, Ushnish De, Vahid Noroozi, Varun Singh, Vijay Korthikanti, Vitaly Kurin, Wasi Uddin Ahmad, Wei Du, Wei Ping, Wenliang Dai, Wonmin Byeon, Xiaowei Ren, Yao Xu, Yejin Choi, Yian Zhang, Ying Lin, Yoshi Suhara, Zhiding Yu, Zhiqi Li, Zhiyu Li, Zhongbo Zhu, Zhuolin Yang, Zijia Chen
Abstract: As inference-time scaling becomes critical for enhanced reasoning capabilities, it is increasingly becoming important to build models that are efficient to infer. We introduce Nemotron-H, a family of 8B and 56B/47B hybrid Mamba-Transformer models designed to reduce inference cost for a given accuracy level. To achieve this goal, we replace the majority of self-attention layers in the common Transformer model architecture with Mamba layers that perform constant computation and require constant memory per generated token. We show that Nemotron-H models offer either better or on-par accuracy compared to other similarly-sized state-of-the-art open-sourced Transformer models (e.g., Qwen-2.5-7B/72B and Llama-3.1-8B/70B), while being up to 3$\times$ faster at inference. To further increase inference speed and reduce the memory required at inference time, we created Nemotron-H-47B-Base from the 56B model using a new compression via pruning and distillation technique called MiniPuzzle. Nemotron-H-47B-Base achieves similar accuracy to the 56B model, but is 20% faster to infer. In addition, we introduce an FP8-based training recipe and show that it can achieve on par results with BF16-based training. This recipe is used to train the 56B model. We are releasing Nemotron-H base model checkpoints with support in Hugging Face and NeMo.
Authors: Ying-Jung Chen, Ahmad Albarqawi, Chi-Sheng Chen
Abstract: Recent advances in the data-driven medicine approach, which integrates ethically managed and explainable artificial intelligence into clinical decision support systems (CDSS), are critical to ensure reliable and effective patient care. This paper focuses on comparing novel agent system designs that use modular agents to analyze laboratory results, vital signs, and clinical context, and to predict and validate results. We implement our agent system with the eICU database, including running lab analysis, vitals-only interpreters, and contextual reasoners agents first, then sharing the memory into the integration agent, prediction agent, transparency agent, and a validation agent. Our results suggest that the multi-agent system (MAS) performed better than the single-agent system (SAS) with mortality prediction accuracy (59%, 56%) and the mean error for length of stay (LOS)(4.37 days, 5.82 days), respectively. However, the transparency score for the SAS (86.21) is slightly better than the transparency score for MAS (85.5). Finally, this study suggests that our agent-based framework not only improves process transparency and prediction accuracy but also strengthens trustworthy AI-assisted decision support in an intensive care setting.
Authors: Kai Ye, Hongyi Zhou, Jin Zhu, Francesco Quinzan, Chengchung Shi
Abstract: Reinforcement learning from human feedback (RLHF) has emerged as a key technique for aligning the output of large language models (LLMs) with human preferences. To learn the reward function, most existing RLHF algorithms use the Bradley-Terry model, which relies on assumptions about human preferences that may not reflect the complexity and variability of real-world judgments. In this paper, we propose a robust algorithm to enhance the performance of existing approaches under such reward model misspecifications. Theoretically, our algorithm reduces the variance of reward and policy estimators, leading to improved regret bounds. Empirical evaluations on LLM benchmark datasets demonstrate that the proposed algorithm consistently outperforms existing methods, with 77-81% of responses being favored over baselines on the Anthropic Helpful and Harmless dataset.
Authors: Ximing Lu, Seungju Han, David Acuna, Hyunwoo Kim, Jaehun Jung, Shrimai Prabhumoye, Niklas Muennighoff, Mostofa Patwary, Mohammad Shoeybi, Bryan Catanzaro, Yejin Choi
Abstract: Large reasoning models exhibit remarkable reasoning capabilities via long, elaborate reasoning trajectories. Supervised fine-tuning on such reasoning traces, also known as distillation, can be a cost-effective way to boost reasoning capabilities of student models. However, empirical observations reveal that these reasoning trajectories are often suboptimal, switching excessively between different lines of thought, resulting in under-thinking, over-thinking, and even degenerate responses. We introduce Retro-Search, an MCTS-inspired search algorithm, for distilling higher quality reasoning paths from large reasoning models. Retro-Search retrospectively revises reasoning paths to discover better, yet shorter traces, which can then lead to student models with enhanced reasoning capabilities with shorter, thus faster inference. Our approach can enable two use cases: self-improvement, where models are fine-tuned on their own Retro-Search-ed thought traces, and weak-to-strong improvement, where a weaker model revises stronger model's thought traces via Retro-Search. For self-improving, R1-distill-7B, fine-tuned on its own Retro-Search-ed traces, reduces the average reasoning length by 31.2% while improving performance by 7.7% across seven math benchmarks. For weak-to-strong improvement, we retrospectively revise R1-671B's traces from the OpenThoughts dataset using R1-distill-32B as the Retro-Search-er, a model 20x smaller. Qwen2.5-32B, fine-tuned on this refined data, achieves performance comparable to R1-distill-32B, yielding an 11.3% reduction in reasoning length and a 2.4% performance improvement compared to fine-tuning on the original OpenThoughts data. Our work counters recently emergent viewpoints that question the relevance of search algorithms in the era of large reasoning models, by demonstrating that there are still opportunities for algorithmic advancements, even for frontier models.
Authors: Xavier S\'echeresse, Jacques-Yves Guilbert--Ly, Antoine Villedieu de Torcy
Abstract: Large Language Models (LLMs) have demonstrated remarkable capabilities across various tasks, with their performance heavily dependent on the quality of input prompts. While prompt engineering has proven effective, it typically relies on manual adjustments, making it time-consuming and potentially suboptimal. This paper introduces GAAPO (Genetic Algorithm Applied to Prompt Optimization), a novel hybrid optimization framework that leverages genetic algorithm principles to evolve prompts through successive generations. Unlike traditional genetic approaches that rely solely on mutation and crossover operations, GAAPO integrates multiple specialized prompt generation strategies within its evolutionary framework. Through extensive experimentation on diverse datasets including ETHOS, MMLU-Pro, and GPQA, our analysis reveals several important point for the future development of automatic prompt optimization methods: importance of the tradeoff between the population size and the number of generations, effect of selection methods on stability results, capacity of different LLMs and especially reasoning models to be able to automatically generate prompts from similar queries... Furthermore, we provide insights into the relative effectiveness of different prompt generation strategies and their evolution across optimization phases. These findings contribute to both the theoretical understanding of prompt optimization and practical applications in improving LLM performance.
Authors: Yixuan Zhang, Dongyan Huo, Yudong Chen, Qiaomin Xie
Abstract: Motivated by robust and quantile regression problems, we investigate the stochastic gradient descent (SGD) algorithm for minimizing an objective function $f$ that is locally strongly convex with a sub--quadratic tail. This setting covers many widely used online statistical methods. We introduce a novel piecewise Lyapunov function that enables us to handle functions $f$ with only first-order differentiability, which includes a wide range of popular loss functions such as Huber loss. Leveraging our proposed Lyapunov function, we derive finite-time moment bounds under general diminishing stepsizes, as well as constant stepsizes. We further establish the weak convergence, central limit theorem and bias characterization under constant stepsize, providing the first geometrical convergence result for sub--quadratic SGD. Our results have wide applications, especially in online statistical methods. In particular, we discuss two applications of our results. 1) Online robust regression: We consider a corrupted linear model with sub--exponential covariates and heavy--tailed noise. Our analysis provides convergence rates comparable to those for corrupted models with Gaussian covariates and noise. 2) Online quantile regression: Importantly, our results relax the common assumption in prior work that the conditional density is continuous and provide a more fine-grained analysis for the moment bounds.
Authors: Atharva Nijasure, Tanya Chowdhury, James Allan
Abstract: We conduct a behavioral exploration of LoRA fine-tuned LLMs for Passage Reranking to understand how relevance signals are learned and deployed by Large Language Models. By fine-tuning Mistral-7B, LLaMA3.1-8B, and Pythia-6.9B on MS MARCO under diverse LoRA configurations, we investigate how relevance modeling evolves across checkpoints, the impact of LoRA rank (1, 2, 8, 32), and the relative importance of updated MHA vs. MLP components. Our ablations reveal which layers and projections within LoRA transformations are most critical for reranking accuracy. These findings offer fresh explanations into LoRA's adaptation mechanisms, setting the stage for deeper mechanistic studies in Information Retrieval. All models used in this study have been shared.
Authors: Xuran Meng, Yi Li
Abstract: While deep neural networks (DNNs) are widely used for prediction, inference on DNN-estimated subject-specific means for categorical or exponential family outcomes remains underexplored. We address this by proposing a DNN estimator under generalized nonparametric regression models (GNRMs) and developing a rigorous inference framework. Unlike existing approaches that assume independence between prediction errors and inputs to establish the error bound, a condition often violated in GNRMs, we allow for dependence and our theoretical analysis demonstrates the feasibility of drawing inference under GNRMs. To implement inference, we consider an Ensemble Subsampling Method (ESM) that leverages U-statistics and the Hoeffding decomposition to construct reliable confidence intervals for DNN estimates. We show that, under GNRM settings, ESM enables model-free variance estimation and accounts for heterogeneity among individuals in the population. Through simulations under nonparametric logistic, Poisson, and binomial regression models, we demonstrate the effectiveness and efficiency of our method. We further apply the method to the electronic Intensive Care Unit (eICU) dataset, a large-scale collection of anonymized health records from ICU patients, to predict ICU readmission risk and offer patient-centric insights for clinical decision-making.