pwc-archive/papers-with-abstracts huggingface dataset:
Overcoming the Challenges of Batch Normalization in Federated Learning
Authors: Rachid Guerraoui, Rafael Pinot, Geovani Rizk, John Stephan, François Taiani
Date: 2024-05-23 00:00:00
Tasks: Federated Learning

Batch normalization has proven to be a very beneficial mechanism to accelerate the training and improve the accuracy of deep neural networks in centralized environments. Yet, the scheme faces significant challenges in federated learning, especially under high data heterogeneity. Essentially, the main challenges arise from external covariate shifts and inconsistent statistics across clients. We introduce in this paper Federated BatchNorm (FBN), a novel scheme that restores the benefits of batch normalization in federated learning. Essentially, FBN ensures that the batch normalization during training is consistent with what would be achieved in a centralized execution, hence preserving the distribution of the data, and providing running statistics that accurately approximate the global statistics. FBN thereby reduces the external covariate shift and matches the evaluation performance of the centralized setting. We also show that, with a slight increase in complexity, we can robustify FBN to mitigate erroneous statistics and potentially adversarial attacks.
Heteroscedastic Preferential Bayesian Optimization with Informative Noise Distributions
Authors: Marshal Arijona Sinaga, Julien Martinelli, Vikas Garg, Samuel Kaski
Date: 2024-05-23 00:00:00
Tasks: Bayesian Optimization, Informativeness

Preferential Bayesian optimization (PBO) is a sample-efficient framework for learning human preferences between candidate designs. PBO classically relies on homoscedastic noise models to represent human aleatoric uncertainty. Yet, such noise fails to accurately capture the varying levels of human aleatoric uncertainty, particularly when the user possesses partial knowledge among different pairs of candidates. For instance, a chemist with solid expertise in glucose-related molecules may easily compare two compounds from that family while struggling to compare alcohol-related molecules. Currently, PBO overlooks this uncertainty during the search for a new candidate through the maximization of the acquisition function, consequently underestimating the risk associated with human uncertainty. To address this issue, we propose a heteroscedastic noise model to capture human aleatoric uncertainty. This model adaptively assigns noise levels based on the distance of a specific input to a predefined set of reliable inputs known as anchors provided by the human. Anchors encapsulate partial knowledge and offer insight into the comparative difficulty of evaluating different candidate pairs. Such a model can be seamlessly integrated into the acquisition function, thus leading to candidate design pairs that elegantly trade informativeness and ease of comparison for the human expert. We perform an extensive empirical evaluation of the proposed approach, demonstrating a consistent improvement over homoscedastic PBO.
Multi-turn Reinforcement Learning from Preference Human Feedback
Authors: Lior Shani, Aviv Rosenberg, Asaf Cassel, Oran Lang, Daniele Calandriello, Avital Zipori, Hila Noga, Orgad Keller, Bilal Piot, Idan Szpektor, Avinatan Hassidim, Yossi Matias, Rémi Munos
Date: 2024-05-23 00:00:00
Tasks: reinforcement-learning, Reinforcement Learning, Reinforcement Learning (RL)

Reinforcement Learning from Human Feedback (RLHF) has become the standard approach for aligning Large Language Models (LLMs) with human preferences, allowing LLMs to demonstrate remarkable abilities in various tasks. Existing methods work by emulating the preferences at the single decision (turn) level, limiting their capabilities in settings that require planning or multi-turn interactions to achieve a long-term goal. In this paper, we address this issue by developing novel methods for Reinforcement Learning (RL) from preference feedback between two full multi-turn conversations. In the tabular setting, we present a novel mirror-descent-based policy optimization algorithm for the general multi-turn preference-based RL problem, and prove its convergence to Nash equilibrium. To evaluate performance, we create a new environment, Education Dialogue, where a teacher agent guides a student in learning a random topic, and show that a deep RL variant of our algorithm outperforms RLHF baselines. Finally, we show that in an environment with explicit rewards, our algorithm recovers the same performance as a reward-based RL baseline, despite relying solely on a weaker preference signal.
PhiNets: Brain-inspired Non-contrastive Learning Based on Temporal Prediction Hypothesis
Authors: Satoki Ishikawa, Makoto Yamada, Han Bao, Yuki Takezawa
Date: 2024-05-23 00:00:00
Tasks: Continual Learning, Contrastive Learning, Hippocampus, Prediction, Self-Supervised Learning

Predictive coding is a theory which hypothesises that cortex predicts sensory inputs at various levels of abstraction to minimise prediction errors. Inspired by predictive coding, Chen et al. (2024) proposed another theory, temporal prediction hypothesis, to claim that sequence memory residing in hippocampus has emerged through predicting input signals from the past sensory inputs. Specifically, they supposed that the CA3 predictor in hippocampus creates synaptic delay between input signals, which is compensated by the following CA1 predictor. Though recorded neural activities were replicated based on the temporal prediction hypothesis, its validity has not been fully explored. In this work, we aim to explore the temporal prediction hypothesis from the perspective of self-supervised learning. Specifically, we focus on non-contrastive learning, which generates two augmented views of an input image and predicts one from another. Non-contrastive learning is intimately related to the temporal prediction hypothesis because the synaptic delay is implicitly created by StopGradient. Building upon a popular non-contrastive learner, SimSiam, we propose PhiNet, an extension of SimSiam to have two predictors explicitly corresponding to the CA3 and CA1, respectively. Through studying the PhiNet model, we discover two findings. First, meaningful data representations emerge in PhiNet more stably than in SimSiam. This is initially supported by our learning dynamics analysis: PhiNet is more robust to the representational collapse. Second, PhiNet adapts more quickly to newly incoming patterns in online and continual learning scenarios. For practitioners, we additionally propose an extension called X-PhiNet integrated with a momentum encoder, excelling in continual learning. All in all, our work reveals that the temporal prediction hypothesis is a reasonable model in terms of the robustness and adaptivity.
Lagrangian Neural Networks for Reversible Dissipative Evolution
Authors: Veera Sundararaghavan, Megna N. Shah, Jeff P. Simmons
Date: 2024-05-23 00:00:00

There is a growing attention given to utilizing Lagrangian and Hamiltonian mechanics with network training in order to incorporate physics into the network. Most commonly, conservative systems are modeled, in which there are no frictional losses, so the system may be run forward and backward in time without requiring regularization. This work addresses systems in which the reverse direction is ill-posed because of the dissipation that occurs in forward evolution. The novelty is the use of Morse-Feshbach Lagrangian, which models dissipative dynamics by doubling the number of dimensions of the system in order to create a mirror latent representation that would counterbalance the dissipation of the observable system, making it a conservative system, albeit embedded in a larger space. We start with their formal approach by redefining a new Dissipative Lagrangian, such that the unknown matrices in the Euler-Lagrange's equations arise as partial derivatives of the Lagrangian with respect to only the observables. We then train a network from simulated training data for dissipative systems such as Fickian diffusion that arise in materials sciences. It is shown by experiments that the systems can be evolved in both forward and reverse directions without regularization beyond that provided by the Morse-Feshbach Lagrangian. Experiments of dissipative systems, such as Fickian diffusion, demonstrate the degree to which dynamics can be reversed.
Bounds for the smallest eigenvalue of the NTK for arbitrary spherical data of arbitrary dimension
Authors: Kedar Karhadkar, Michael Murray, Guido Montúfar
Date: 2024-05-23 00:00:00
Tasks: Memorization

Bounds on the smallest eigenvalue of the neural tangent kernel (NTK) are a key ingredient in the analysis of neural network optimization and memorization. However, existing results require distributional assumptions on the data and are limited to a high-dimensional setting, where the input dimension $d_0$ scales at least logarithmically in the number of samples $n$. In this work we remove both of these requirements and instead provide bounds in terms of a measure of the collinearity of the data: notably these bounds hold with high probability even when $d_0$ is held constant versus $n$. We prove our results through a novel application of the hemisphere transform.
U-TELL: Unsupervised Task Expert Lifelong Learning
Authors: Indu Solomon, Aye Phyu Phyu Aung, Uttam Kumar, Senthilnath Jayavelu
Date: 2024-05-23 00:00:00
Tasks: Clustering, Continual Learning, Lifelong learning

Continual learning (CL) models are designed to learn new tasks arriving sequentially without re-training the network. However, real-world ML applications have very limited label information and these models suffer from catastrophic forgetting. To address these issues, we propose an unsupervised CL model with task experts called Unsupervised Task Expert Lifelong Learning (U-TELL) to continually learn the data arriving in a sequence addressing catastrophic forgetting. During training of U-TELL, we introduce a new expert on arrival of a new task. Our proposed architecture has task experts, a structured data generator and a task assigner. Each task expert is composed of 3 blocks; i) a variational autoencoder to capture the task distribution and perform data abstraction, ii) a k-means clustering module, and iii) a structure extractor to preserve latent task data signature. During testing, task assigner selects a suitable expert to perform clustering. U-TELL does not store or replay task samples, instead, we use generated structured samples to train the task assigner. We compared U-TELL with five SOTA unsupervised CL methods. U-TELL outperformed all baselines on seven benchmarks and one industry dataset for various CL scenarios with a training time over 6 times faster than the best performing baseline.
Closed-form Symbolic Solutions: A New Perspective on Solving Partial Differential Equations
Authors: Shu Wei, YanJie Li, Lina Yu, Min Wu, Weijun Li, Meilan Hao, Wenqiang Li, Jingyi Liu, Yusong Deng
Date: 2024-05-23 00:00:00
Tasks: Deep Reinforcement Learning, Form

Solving partial differential equations (PDEs) in Euclidean space with closed-form symbolic solutions has long been a dream for mathematicians. Inspired by deep learning, Physics-Informed Neural Networks (PINNs) have shown great promise in numerically solving PDEs. However, since PINNs essentially approximate solutions within the continuous function space, their numerical solutions fall short in both precision and interpretability compared to symbolic solutions. This paper proposes a novel framework: a closed-form \textbf{Sym}bolic framework for \textbf{PDE}s (SymPDE), exploring the use of deep reinforcement learning to directly obtain symbolic solutions for PDEs. SymPDE alleviates the challenges PINNs face in fitting high-frequency and steeply changing functions. To our knowledge, no prior work has implemented this approach. Experiments on solving the Poisson's equation and heat equation in time-independent and spatiotemporal dynamical systems respectively demonstrate that SymPDE can provide accurate closed-form symbolic solutions for various types of PDEs.
Controllable Continual Test-Time Adaptation
Authors: Ziqi Shi, Fan Lyu, Ye Liu, Fanhua Shang, Fuyuan Hu, Wei Feng, Zhang Zhang, Liang Wang
Date: 2024-05-23 00:00:00
Tasks: Test-time Adaptation

Continual Test-Time Adaptation (CTTA) is an emerging and challenging task where a model trained in a source domain must adapt to continuously changing conditions during testing, without access to the original source data. CTTA is prone to error accumulation due to uncontrollable domain shifts, leading to blurred decision boundaries between categories. Existing CTTA methods primarily focus on suppressing domain shifts, which proves inadequate during the unsupervised test phase. In contrast, we introduce a novel approach that guides rather than suppresses these shifts. Specifically, we propose $\textbf{C}$ontrollable $\textbf{Co}$ntinual $\textbf{T}$est-$\textbf{T}$ime $\textbf{A}$daptation (C-CoTTA), which explicitly prevents any single category from encroaching on others, thereby mitigating the mutual influence between categories caused by uncontrollable shifts. Moreover, our method reduces the sensitivity of model to domain transformations, thereby minimizing the magnitude of category shifts. Extensive quantitative experiments demonstrate the effectiveness of our method, while qualitative analyses, such as t-SNE plots, confirm the theoretical validity of our approach.
Linear Mode Connectivity in Differentiable Tree Ensembles
Authors: Ryuichi Kanoh, Mahito Sugiyama
Date: 2024-05-23 00:00:00
Tasks: Linear Mode Connectivity

Linear Mode Connectivity (LMC) refers to the phenomenon that performance remains consistent for linearly interpolated models in the parameter space. For independently optimized model pairs from different random initializations, achieving LMC is considered crucial for validating the stable success of the non-convex optimization in modern machine learning models and for facilitating practical parameter-based operations such as model merging. While LMC has been achieved for neural networks by considering the permutation invariance of neurons in each hidden layer, its attainment for other models remains an open question. In this paper, we first achieve LMC for soft tree ensembles, which are tree-based differentiable models extensively used in practice. We show the necessity of incorporating two invariances: subtree flip invariance and splitting order invariance, which do not exist in neural networks but are inherent to tree architectures, in addition to permutation invariance of trees. Moreover, we demonstrate that it is even possible to exclude such additional invariances while keeping LMC by designing decision list-based tree architectures, where such invariances do not exist by definition. Our findings indicate the significance of accounting for architecture-specific invariances in achieving LMC.
Surge Phenomenon in Optimal Learning Rate and Batch Size Scaling
Authors: Shuaipeng Li, Penghao Zhao, Hailin Zhang, Xingwu Sun, Hao Wu, Dian Jiao, Weiyan Wang, Chengjun Liu, Zheng Fang, Jinbao Xue, Yangyu Tao, Bin Cui, Di Wang
Date: 2024-05-23 00:00:00

In current deep learning tasks, Adam style optimizers such as Adam, Adagrad, RMSProp, Adafactor, and Lion have been widely used as alternatives to SGD style optimizers. These optimizers typically update model parameters using the sign of gradients, resulting in more stable convergence curves. The learning rate and the batch size are the most critical hyperparameters for optimizers, which require careful tuning to enable effective convergence. Previous research has shown that the optimal learning rate increases linearly or follows similar rules with batch size for SGD style optimizers. However, this conclusion is not applicable to Adam style optimizers. In this paper, we elucidate the connection between optimal learning rates and batch sizes for Adam style optimizers through both theoretical analysis and extensive experiments. First, we raise the scaling law between batch sizes and optimal learning rates in the sign of gradient case, in which we prove that the optimal learning rate first rises and then falls as the batch size increases. Moreover, the peak value of the surge will gradually move toward the larger batch size as training progresses. Second, we conducted experiments on various CV and NLP tasks and verified the correctness of the scaling law.
Representation Noising: A Defence Mechanism Against Harmful Finetuning
Authors: Domenic Rosati, Jan Wehner, Kai Williams, Łukasz Bartoszcze, David Atanasov, Robie Gonzales, Subhabrata Majumdar, Carsten Maple, Hassan Sajjad, Frank Rudzicz
Date: 2024-05-23 00:00:00

Releasing open-source large language models (LLMs) presents a dual-use risk since bad actors can easily fine-tune these models for harmful purposes. Even without the open release of weights, weight stealing and fine-tuning APIs make closed models vulnerable to harmful fine-tuning attacks (HFAs). While safety measures like preventing jailbreaks and improving safety guardrails are important, such measures can easily be reversed through fine-tuning. In this work, we propose Representation Noising (RepNoise), a defence mechanism that operates even when attackers have access to the weights. RepNoise works by removing information about harmful representations such that it is difficult to recover them during fine-tuning. Importantly, our defence is also able to generalize across different subsets of harm that have not been seen during the defence process as long as they are drawn from the same distribution of the attack set. Our method does not degrade the general capability of LLMs and retains the ability to train the model on harmless tasks. We provide empirical evidence that the efficacy of our defence lies in its ``depth'': the degree to which information about harmful representations is removed across all layers of the LLM. We also find areas where RepNoise still remains ineffective and highlight how those limitations can inform future research.
Learning with Fitzpatrick Losses
Authors: Seta Rakotomandimby, Jean-Philippe Chancelier, Michel De Lara, Mathieu Blondel
Date: 2024-05-23 00:00:00

Fenchel-Young losses are a family of convex loss functions, encompassing the squared, logistic and sparsemax losses, among others. Each Fenchel-Young loss is implicitly associated with a link function, for mapping model outputs to predictions. For instance, the logistic loss is associated with the soft argmax link function. Can we build new loss functions associated with the same link function as Fenchel-Young losses? In this paper, we introduce Fitzpatrick losses, a new family of convex loss functions based on the Fitzpatrick function. A well-known theoretical tool in maximal monotone operator theory, the Fitzpatrick function naturally leads to a refined Fenchel-Young inequality, making Fitzpatrick losses tighter than Fenchel-Young losses, while maintaining the same link function for prediction. As an example, we introduce the Fitzpatrick logistic loss and the Fitzpatrick sparsemax loss, counterparts of the logistic and the sparsemax losses. This yields two new tighter losses associated with the soft argmax and the sparse argmax, two of the most ubiquitous output layers used in machine learning. We study in details the properties of Fitzpatrick losses and in particular, we show that they can be seen as Fenchel-Young losses using a modified, target-dependent generating function. We demonstrate the effectiveness of Fitzpatrick losses for label proportion estimation.
FUSE: Fast Unified Simulation and Estimation for PDEs
Authors: Levi E. Lingsch, Dana Grund, Siddhartha Mishra, Georgios Kissas
Date: 2024-05-23 00:00:00
Tasks: Operator learning

The joint prediction of continuous fields and statistical estimation of the underlying discrete parameters is a common problem for many physical systems, governed by PDEs. Hitherto, it has been separately addressed by employing operator learning surrogates for field prediction while using simulation-based inference (and its variants) for statistical parameter determination. Here, we argue that solving both problems within the same framework can lead to consistent gains in accuracy and robustness. To this end, We propose a novel and flexible formulation of the operator learning problem that allows jointly predicting continuous quantities and inferring distributions of discrete parameters, and thus amortizing the cost of both the inverse and the surrogate models to a joint pre-training step. We present the capabilities of the proposed methodology for predicting continuous and discrete biomarkers in full-body haemodynamics simulations under different levels of missing information. We also consider a test case for atmospheric large-eddy simulation of a two-dimensional dry cold bubble, where we infer both continuous time-series and information about the systems conditions. We present comparisons against different baselines to showcase significantly increased accuracy in both the inverse and the surrogate tasks.
A Cross-Field Fusion Strategy for Drug-Target Interaction Prediction
Authors: Hongzhi Zhang, Xiuwen Gong, Shirui Pan, Jia Wu, Bo Du, Wenbin Hu
Date: 2024-05-23 00:00:00
Tasks: Drug Discovery, Prediction

Drug-target interaction (DTI) prediction is a critical component of the drug discovery process. In the drug development engineering field, predicting novel drug-target interactions is extremely crucial.However, although existing methods have achieved high accuracy levels in predicting known drugs and drug targets, they fail to utilize global protein information during DTI prediction. This leads to an inability to effectively predict interaction the interactions between novel drugs and their targets. As a result, the cross-field information fusion strategy is employed to acquire local and global protein information. Thus, we propose the siamese drug-target interaction SiamDTI prediction method, which utilizes a double channel network structure for cross-field supervised learning.Experimental results on three benchmark datasets demonstrate that SiamDTI achieves higher accuracy levels than other state-of-the-art (SOTA) methods on novel drugs and targets.Additionally, SiamDTI's performance with known drugs and targets is comparable to that of SOTA approachs. The code is available at https://anonymous.4open.science/r/DDDTI-434D.
Nuclear Norm Regularization for Deep Learning
Authors: Christopher Scarvelis, Justin Solomon
Date: 2024-05-23 00:00:00
Tasks: Deep Learning, Denoising, Representation Learning

Penalizing the nuclear norm of a function's Jacobian encourages it to locally behave like a low-rank linear map. Such functions vary locally along only a handful of directions, making the Jacobian nuclear norm a natural regularizer for machine learning problems. However, this regularizer is intractable for high-dimensional problems, as it requires computing a large Jacobian matrix and taking its singular value decomposition. We show how to efficiently penalize the Jacobian nuclear norm using techniques tailor-made for deep learning. We prove that for functions parametrized as compositions $f = g \circ h$, one may equivalently penalize the average squared Frobenius norm of $Jg$ and $Jh$. We then propose a denoising-style approximation that avoids the Jacobian computations altogether. Our method is simple, efficient, and accurate, enabling Jacobian nuclear norm regularization to scale to high-dimensional deep learning problems. We complement our theory with an empirical study of our regularizer's performance and investigate applications to denoising and representation learning.