pwc-archive/papers-with-abstracts huggingface dataset:
A theoretical framework for overfitting in energy-based modeling
Authors: Giovanni Catania, Aurélien Decelle, Cyril Furtlehner, Beatriz Seoane
Date: 2025-01-31 00:00:00

We investigate the impact of limited data on training pairwise energy-based models for inverse problems aimed at identifying interaction networks. Utilizing the Gaussian model as testbed, we dissect training trajectories across the eigenbasis of the coupling matrix, exploiting the independent evolution of eigenmodes and revealing that the learning timescales are tied to the spectral decomposition of the empirical covariance matrix. We see that optimal points for early stopping arise from the interplay between these timescales and the initial conditions of training. Moreover, we show that finite data corrections can be accurately modeled through asymptotic random matrix theory calculations and provide the counterpart of generalized cross-validation in the energy based model context. Our analytical framework extends to binary-variable maximum-entropy pairwise models with minimal variations. These findings offer strategies to control overfitting in discrete-variable models through empirical shrinkage corrections, improving the management of overfitting in energy-based generative models. Finally, we propose a generalization to arbitrary energy-based models by deriving the neural tangent kernel dynamics of the score function under the score-matching algorithm.
Test-Time Training Scaling Laws for Chemical Exploration in Drug Design
Authors: Morgan Thomas, Albert Bou, Gianni de Fabritiis
Date: 2025-01-31 00:00:00
Tasks: Drug Design, Drug Discovery, Reinforcement Learning (RL)

Chemical Language Models (CLMs) leveraging reinforcement learning (RL) have shown promise in de novo molecular design, yet often suffer from mode collapse, limiting their exploration capabilities. Inspired by Test-Time Training (TTT) in large language models, we propose scaling TTT for CLMs to enhance chemical space exploration. We introduce MolExp, a novel benchmark emphasizing the discovery of structurally diverse molecules with similar bioactivity, simulating real-world drug design challenges. Our results demonstrate that scaling TTT by increasing the number of independent RL agents follows a log-linear scaling law, significantly improving exploration efficiency as measured by MolExp. In contrast, increasing TTT training time yields diminishing returns, even with exploration bonuses. We further evaluate cooperative RL strategies to enhance exploration efficiency. These findings provide a scalable framework for generative molecular design, offering insights into optimizing AI-driven drug discovery.
On the inductive bias of infinite-depth ResNets and the bottleneck rank
Authors: Enric Boix-Adsera
Date: 2025-01-31 00:00:00
Tasks: Inductive Bias

We compute the minimum-norm weights of a deep linear ResNet, and find that the inductive bias of this architecture lies between minimizing nuclear norm and rank. This implies that, with appropriate hyperparameters, deep nonlinear ResNets have an inductive bias towards minimizing bottleneck rank.
A Metric for the Balance of Information in Graph Learning
Authors: Alex O. Davies, Nirav S. Ajmeri, Telmo de Menezes e Silva Filho
Date: 2025-01-31 00:00:00
Tasks: Graph Learning

Graph learning on molecules makes use of information from both the molecular structure and the features attached to that structure. Much work has been conducted on biasing either towards structure or features, with the aim that bias bolsters performance. Identifying which information source a dataset favours, and therefore how to approach learning that dataset, is an open issue. Here we propose Noise-Noise Ratio Difference (NNRD), a quantitative metric for whether there is more useful information in structure or features. By employing iterative noising on features and structure independently, leaving the other intact, NNRD measures the degradation of information in each. We employ NNRD over a range of molecular tasks, and show that it corresponds well to a loss of information, with intuitive results that are more expressive than simple performance aggregates. Our future work will focus on expanding data domains, tasks and types, as well as refining our choice of baseline model.
Decorrelated Soft Actor-Critic for Efficient Deep Reinforcement Learning
Authors: Burcu Küçükoğlu, Sander Dalm, Marcel van Gerven
Date: 2025-01-31 00:00:00
Tasks: Deep Reinforcement Learning, reinforcement-learning, Reinforcement Learning, Reinforcement Learning (RL), Representation Learning

The effectiveness of credit assignment in reinforcement learning (RL) when dealing with high-dimensional data is influenced by the success of representation learning via deep neural networks, and has implications for the sample efficiency of deep RL algorithms. Input decorrelation has been previously introduced as a method to speed up optimization in neural networks, and has proven impactful in both efficient deep learning and as a method for effective representation learning for deep RL algorithms. We propose a novel approach to online decorrelation in deep RL based on the decorrelated backpropagation algorithm that seamlessly integrates the decorrelation process into the RL training pipeline. Decorrelation matrices are added to each layer, which are updated using a separate decorrelation learning rule that minimizes the total decorrelation loss across all layers, in parallel to minimizing the usual RL loss. We used our approach in combination with the soft actor-critic (SAC) method, which we refer to as decorrelated soft actor-critic (DSAC). Experiments on the Atari 100k benchmark with DSAC shows, compared to the regular SAC baseline, faster training in five out of the seven games tested and improved reward performance in two games with around 50% reduction in wall-clock time, while maintaining performance levels on the other games. These results demonstrate the positive impact of network-wide decorrelation in deep RL for speeding up its sample efficiency through more effective credit assignment.
Shaping Sparse Rewards in Reinforcement Learning: A Semi-supervised Approach
Authors: Wenyun Li, Wenjie Huang
Date: 2025-01-31 00:00:00
Tasks: Data Augmentation, reinforcement-learning, Reinforcement Learning

In many real-world scenarios, reward signal for agents are exceedingly sparse, making it challenging to learn an effective reward function for reward shaping. To address this issue, our approach performs reward shaping not only by utilizing non-zero-reward transitions but also by employing the Semi-Supervised Learning (SSL) technique combined with a novel data augmentation to learn trajectory space representations from the majority of transitions, zero-reward transitions, thereby improving the efficacy of reward shaping. Experimental results in Atari and robotic manipulation demonstrate that our method effectively generalizes reward shaping to sparse reward scenarios, achieving up to four times better performance in reaching higher best scores compared to curiosity-driven methods. The proposed double entropy data augmentation enhances performance, showcasing a 15.8\% increase in best score over other augmentation methods.
FedRTS: Federated Robust Pruning via Combinatorial Thompson Sampling
Authors: Hong Huang, Hai Yang, Yuan Chen, Jiaxun Ye, Dapeng Wu
Date: 2025-01-31 00:00:00
Tasks: Federated Learning, Thompson Sampling

Federated Learning (FL) enables collaborative model training across distributed clients without data sharing, but its high computational and communication demands strain resource-constrained devices. While existing methods use dynamic pruning to improve efficiency by periodically adjusting sparse model topologies while maintaining sparsity, these approaches suffer from issues such as greedy adjustments, unstable topologies, and communication inefficiency, resulting in less robust models and suboptimal performance under data heterogeneity and partial client availability. To address these challenges, we propose Federated Robust pruning via combinatorial Thompson Sampling (FedRTS), a novel framework designed to develop robust sparse models. FedRTS enhances robustness and performance through its Thompson Sampling-based Adjustment (TSAdj) mechanism, which uses probabilistic decisions informed by stable, farsighted information instead of deterministic decisions reliant on unstable and myopic information in previous methods. Extensive experiments demonstrate that FedRTS achieves state-of-the-art performance in computer vision and natural language processing tasks while reducing communication costs, particularly excelling in scenarios with heterogeneous data distributions and partial client participation. Our codes are available at: https://github.com/Little0o0/FedRTS
A Theoretical Justification for Asymmetric Actor-Critic Algorithms
Authors: Gaspard Lambrechts, Damien Ernst, Aditya Mahajan
Date: 2025-01-31 00:00:00

In reinforcement learning for partially observable environments, many successful algorithms were developed within the asymmetric learning paradigm. This paradigm leverages additional state information available at training time for faster learning. Although the proposed learning objectives are usually theoretically sound, these methods still lack a theoretical justification for their potential benefits. We propose such a justification for asymmetric actor-critic algorithms with linear function approximators by adapting a finite-time convergence analysis to this setting. The resulting finite-time bound reveals that the asymmetric critic eliminates an error term arising from aliasing in the agent state.
Principal Components for Neural Network Initialization
Authors: Nhan Phan, Thu Nguyen, Pål Halvorsen, Michael A. Riegler
Date: 2025-01-31 00:00:00
Tasks: Denoising, Dimensionality Reduction

Principal Component Analysis (PCA) is a commonly used tool for dimension reduction and denoising. Therefore, it is also widely used on the data prior to training a neural network. However, this approach can complicate the explanation of explainable AI (XAI) methods for the decision of the model. In this work, we analyze the potential issues with this approach and propose Principal Components-based Initialization (PCsInit), a strategy to incorporate PCA into the first layer of a neural network via initialization of the first layer in the network with the principal components, and its two variants PCsInit-Act and PCsInit-Sub. Explanations using these strategies are as direct and straightforward as for neural networks and are simpler than using PCA prior to training a neural network on the principal components. Moreover, as will be illustrated in the experiments, such training strategies can also allow further improvement of training via backpropagation.
Brain-inspired sparse training enables Transformers and LLMs to perform as fully connected
Authors: Yingtao Zhang, Jialin Zhao, Wenjing Wu, Ziheng Liao, Umberto Michieli, Carlo Vittorio Cannistraci
Date: 2025-01-31 00:00:00
Tasks: GPU, Language Modeling, Language Modelling, Link Prediction, Machine Translation

This study aims to enlarge our current knowledge on application of brain-inspired network science principles for training artificial neural networks (ANNs) with sparse connectivity. Dynamic sparse training (DST) can reduce the computational demands in ANNs, but faces difficulties to keep peak performance at high sparsity levels. The Cannistraci-Hebb training (CHT) is a brain-inspired method for growing connectivity in DST. CHT leverages a gradient-free, topology-driven link regrowth, which has shown ultra-sparse (1% connectivity or lower) advantage across various tasks compared to fully connected networks. Yet, CHT suffers two main drawbacks: (i) its time complexity is O(Nd^3) - N node network size, d node degree - hence it can apply only to ultra-sparse networks. (ii) it selects top link prediction scores, which is inappropriate for the early training epochs, when the network presents unreliable connections. We propose a GPU-friendly approximation of the CH link predictor, which reduces the computational complexity to O(N^3), enabling a fast implementation of CHT in large-scale models. We introduce the Cannistraci-Hebb training soft rule (CHTs), which adopts a strategy for sampling connections in both link removal and regrowth, balancing the exploration and exploitation of network topology. To improve performance, we integrate CHTs with a sigmoid gradual density decay (CHTss). Empirical results show that, using 1% of connections, CHTs outperforms fully connected networks in MLP on visual classification tasks, compressing some networks to < 30% nodes. Using 5% of the connections, CHTss outperforms fully connected networks in two Transformer-based machine translation tasks. Using 30% of the connections, CHTss achieves superior performance compared to other dynamic sparse training methods in language modeling, and it surpasses the fully connected counterpart in zero-shot evaluations.
Relating Misfit to Gain in Weak-to-Strong Generalization Beyond the Squared Loss
Authors: Abhijeet Mulgund, Chirag Pabbaraju
Date: 2025-01-31 00:00:00

The paradigm of weak-to-strong generalization constitutes the training of a strong AI model on data labeled by a weak AI model, with the goal that the strong model nevertheless outperforms its weak supervisor on the target task of interest. For the setting of real-valued regression with the squared loss, recent work quantitatively characterizes the gain in performance of the strong model over the weak model in terms of the misfit between the strong and weak model. We generalize such a characterization to learning tasks whose loss functions correspond to arbitrary Bregman divergences when the strong class is convex. This extends the misfit-based characterization of performance gain in weak-to-strong generalization to classification tasks, as the cross-entropy loss can be expressed in terms of a Bregman divergence. In most practical scenarios, however, the strong model class may not be convex. We therefore weaken this assumption and study weak-to-strong generalization for convex combinations of $k$ strong models in the strong class, in the concrete setting of classification. This allows us to obtain a similar misfit-based characterization of performance gain, upto an additional error term that vanishes as $k$ gets large. Our theoretical findings are supported by thorough experiments on synthetic as well as real-world datasets.
Neural Collapse Beyond the Unconstrainted Features Model: Landscape, Dynamics, and Generalization in the Mean-Field Regime
Authors: Diyuan Wu, Marco Mondelli
Date: 2025-01-31 00:00:00

Neural Collapse is a phenomenon where the last-layer representations of a well-trained neural network converge to a highly structured geometry. In this paper, we focus on its first (and most basic) property, known as NC1: the within-class variability vanishes. While prior theoretical studies establish the occurrence of NC1 via the data-agnostic unconstrained features model, our work adopts a data-specific perspective, analyzing NC1 in a three-layer neural network, with the first two layers operating in the mean-field regime and followed by a linear layer. In particular, we establish a fundamental connection between NC1 and the loss landscape: we prove that points with small empirical loss and gradient norm (thus, close to being stationary) approximately satisfy NC1, and the closeness to NC1 is controlled by the residual loss and gradient norm. We then show that (i) gradient flow on the mean squared error converges to NC1 solutions with small empirical loss, and (ii) for well-separated data distributions, both NC1 and vanishing test loss are achieved simultaneously. This aligns with the empirical observation that NC1 emerges during training while models attain near-zero test error. Overall, our results demonstrate that NC1 arises from gradient training due to the properties of the loss landscape, and they show the co-occurrence of NC1 and small test error for certain data distributions.
Reinforcement Learning on Reconfigurable Hardware: Overcoming Material Variability in Laser Material Processing
Authors: Giulio Masinelli, Chang Rajani, Patrik Hoffmann, Kilian Wasmer, David Atienza
Date: 2025-01-31 00:00:00

Ensuring consistent processing quality is challenging in laser processes due to varying material properties and surface conditions. Although some approaches have shown promise in solving this problem via automation, they often rely on predetermined targets or are limited to simulated environments. To address these shortcomings, we propose a novel real-time reinforcement learning approach for laser process control, implemented on a Field Programmable Gate Array to achieve real-time execution. Our experimental results from laser welding tests on stainless steel samples with a range of surface roughnesses validated the method's ability to adapt autonomously, without relying on reward engineering or prior setup information. Specifically, the algorithm learned the correct power profile for each unique surface characteristic, demonstrating significant improvements over hand-engineered optimal constant power strategies -- up to 23% better performance on rougher surfaces and 7% on mixed surfaces. This approach represents a significant advancement in automating and optimizing laser processes, with potential applications across multiple industries.
Unraveling Zeroth-Order Optimization through the Lens of Low-Dimensional Structured Perturbations
Authors: Sihwan Park, Jihun Yun, Sungyub Kim, Souvik Kundu, Eunho Yang
Date: 2025-01-31 00:00:00
Tasks: Large Language Model

Zeroth-order (ZO) optimization has emerged as a promising alternative to gradient-based backpropagation methods, particularly for black-box optimization and large language model (LLM) fine-tuning. However, ZO methods suffer from slow convergence due to high-variance stochastic gradient estimators. While structured perturbations, such as sparsity and low-rank constraints, have been explored to mitigate these issues, their effectiveness remains highly under-explored. In this work, we develop a unified theoretical framework that analyzes both the convergence and generalization properties of ZO optimization under structured perturbations. We show that high dimensionality is the primary bottleneck and introduce the notions of \textit{stable rank} and \textit{effective overlap} to explain how structured perturbations reduce gradient noise and accelerate convergence. Using the uniform stability under our framework, we then provide the first theoretical justification for why these perturbations enhance generalization. Additionally, through empirical analysis, we identify that \textbf{block coordinate descent} (BCD) to be an effective structured perturbation method. Extensive experiments show that, compared to existing alternatives, memory-efficient ZO (MeZO) with BCD (\textit{MeZO-BCD}) can provide improved converge with a faster wall-clock time/iteration by up to $\times\textbf{2.09}$ while yielding similar or better accuracy.
PathE: Leveraging Entity-Agnostic Paths for Parameter-Efficient Knowledge Graph Embeddings
Authors: Ioannis Reklos, Jacopo de Berardinis, Elena Simperl, Albert Meroño-Peñuela
Date: 2025-01-31 00:00:00
Tasks: Entity Embeddings, Knowledge Graph Embeddings, Knowledge Graphs, Link Prediction, Relation Prediction

Knowledge Graphs (KGs) store human knowledge in the form of entities (nodes) and relations, and are used extensively in various applications. KG embeddings are an effective approach to addressing tasks like knowledge discovery, link prediction, and reasoning. This is often done by allocating and learning embedding tables for all or a subset of the entities. As this scales linearly with the number of entities, learning embedding models in real-world KGs with millions of nodes can be computationally intractable. To address this scalability problem, our model, PathE, only allocates embedding tables for relations (which are typically orders of magnitude fewer than the entities) and requires less than 25% of the parameters of previous parameter efficient methods. Rather than storing entity embeddings, we learn to compute them by leveraging multiple entity-relation paths to contextualise individual entities within triples. Evaluated on four benchmarks, PathE achieves state-of-the-art performance in relation prediction, and remains competitive in link prediction on path-rich KGs while training on consumer-grade hardware. We perform ablation experiments to test our design choices and analyse the sensitivity of the model to key hyper-parameters. PathE is efficient and cost-effective for relationally diverse and well-connected KGs commonly found in real-world applications.
FL-APU: A Software Architecture to Ease Practical Implementation of Cross-Silo Federated Learning
Authors: F. Stricker, J. A. Peregrina, D. Bermbach, C. Zirpins
Date: 2025-01-31 00:00:00
Tasks: Federated Learning

Federated Learning (FL) is an upcoming technology that is increasingly applied in real-world applications. Early applications focused on cross-device scenarios, where many participants with limited resources train machine learning (ML) models together, e.g., in the case of Google's GBoard. Contrarily, cross-silo scenarios have only few participants but with many resources, e.g., in the healthcare domain. Despite such early efforts, FL is still rarely used in practice and best practices are, hence, missing. For new applications, in our case inter-organizational cross-silo applications, overcoming this lack of role models is a significant challenge. In order to ease the use of FL in real-world cross-silo applications, we here propose a scenario-based architecture for the practical use of FL in the context of multiple companies collaborating to improve the quality of their ML models. The architecture emphasizes the collaboration between the participants and the FL server and extends basic interactions with domain-specific features. First, it combines governance with authentication, creating an environment where only trusted participants can join. Second, it offers traceability of governance decisions and tracking of training processes, which are also crucial in a production environment. Beyond presenting the architectural design, we analyze requirements for the real-world use of FL and evaluate the architecture with a scenario-based analysis method.
Pivoting Factorization: A Compact Meta Low-Rank Representation of Sparsity for Efficient Inference in Large Language Models
Authors: Jialin Zhao, Yingtao Zhang, Carlo Vittorio Cannistraci
Date: 2025-01-31 00:00:00
Tasks: GPU, Model Compression

The rapid growth of Large Language Models has driven demand for effective model compression techniques to reduce memory and computation costs. Low-rank pruning has gained attention for its tensor coherence and GPU compatibility across all densities. However, low-rank pruning has struggled to match the performance of semi-structured pruning, often doubling perplexity (PPL) at similar densities. In this paper, we propose Pivoting Factorization (PIFA), a novel lossless meta low-rank representation that unsupervisedly learns a compact form of any low-rank representation, effectively eliminating redundant information. PIFA identifies pivot rows (linearly independent rows) and expresses non-pivot rows as linear combinations, achieving an additional 24.2\% memory savings and 24.6\% faster inference over low-rank layers at r/d = 0.5, thereby significantly enhancing performance at the same density. To mitigate the performance degradation caused by low-rank pruning, we introduce a novel, retraining-free low-rank reconstruction method that minimizes error accumulation (M). MPIFA, combining M and PIFA into an end-to-end framework, significantly outperforms existing low-rank pruning methods and, for the first time, achieves performance comparable to semi-structured pruning, while surpassing it in GPU efficiency and compatibility.