pwc-archive/papers-with-abstracts huggingface dataset:
From Gradient Clipping to Normalization for Heavy Tailed SGD
Authors: Florian Hübler, Ilyas Fatkhullin, Niao He
Date: 2024-10-17 00:00:00
Tasks: Stochastic Optimization

Recent empirical evidence indicates that many machine learning applications involve heavy-tailed gradient noise, which challenges the standard assumptions of bounded variance in stochastic optimization. Gradient clipping has emerged as a popular tool to handle this heavy-tailed noise, as it achieves good performance in this setting both theoretically and practically. However, our current theoretical understanding of non-convex gradient clipping has three main shortcomings. First, the theory hinges on large, increasing clipping thresholds, which are in stark contrast to the small constant clipping thresholds employed in practice. Second, clipping thresholds require knowledge of problem-dependent parameters to guarantee convergence. Lastly, even with this knowledge, current sampling complexity upper bounds for the method are sub-optimal in nearly all parameters. To address these issues, we study convergence of Normalized SGD (NSGD). First, we establish a parameter-free sample complexity for NSGD of $\mathcal{O}\left(\varepsilon^{-\frac{2p}{p-1}}\right)$ to find an $\varepsilon$-stationary point. Furthermore, we prove tightness of this result, by providing a matching algorithm-specific lower bound. In the setting where all problem parameters are known, we show this complexity is improved to $\mathcal{O}\left(\varepsilon^{-\frac{3p-2}{p-1}}\right)$, matching the previously known lower bound for all first-order methods in all problem dependent parameters. Finally, we establish high-probability convergence of NSGD with a mild logarithmic dependence on the failure probability. Our work complements the studies of gradient clipping under heavy tailed noise improving the sample complexities of existing algorithms and offering an alternative mechanism to achieve high probability convergence.
A Unified View of Delta Parameter Editing in Post-Trained Large-Scale Models
Authors: Qiaoyu Tang, Le Yu, Bowen Yu, Hongyu Lin, Keming Lu, Yaojie Lu, Xianpei Han, Le Sun
Date: 2024-10-17 00:00:00
Tasks: Quantization

Post-training has emerged as a crucial paradigm for adapting large-scale pre-trained models to various tasks, whose effects are fully reflected by delta parameters (i.e., the disparity between post-trained and pre-trained parameters). While numerous studies have explored delta parameter properties via operations like pruning, quantization, low-rank approximation, and extrapolation, a unified framework for systematically examining these characteristics has been lacking. In this paper, we propose a novel perspective based on Riemann sum approximation of the loss function to elucidate delta parameter editing operations. Our analysis categorizes existing methods into three classes based on their post-editing performance: competitive, decreased, and improved, explaining how they are expressed by the Riemann sum approximation term and how they alter the model performance. Extensive experiments on both visual and language models, including ViT, LLaMA 3, Qwen 2, and Mistral, corroborate our theoretical findings. Furthermore, we introduce extensions to existing techniques like DARE and BitDelta, highlighting their limitations in leveraging the properties of delta parameters and reorganizing them into general expressions to enhance the applicability and effectiveness of delta parameter editing in post-trained models.
Active-Dormant Attention Heads: Mechanistically Demystifying Extreme-Token Phenomena in LLMs
Authors: Tianyu Guo, Druv Pai, Yu Bai, Jiantao Jiao, Michael I. Jordan, Song Mei
Date: 2024-10-17 00:00:00
Tasks: Quantization

Practitioners have consistently observed three puzzling phenomena in transformer-based large language models (LLMs): attention sinks, value-state drains, and residual-state peaks, collectively referred to as extreme-token phenomena. These phenomena are characterized by certain so-called "sink tokens" receiving disproportionately high attention weights, exhibiting significantly smaller value states, and having much larger residual-state norms than those of other tokens. These extreme tokens give rise to various challenges in LLM inference, quantization, and interpretability. We elucidate the mechanisms behind extreme-token phenomena. First, we show that these phenomena arise in very simple architectures -- transformers with one to three layers -- trained on a toy model, the Bigram-Backcopy (BB) task. In this setting, we identify an active-dormant mechanism, where attention heads become sinks for specific input domains while remaining non-sinks for others. Our theoretical analysis of the training dynamics reveals that these phenomena are driven by a mutual reinforcement mechanism. Building on these insights, we propose strategies to mitigate extreme-token phenomena during pretraining, including replacing softmax with ReLU and Adam with SGD. Next, we extend our analysis to pretrained LLMs, including Llama and OLMo, showing that many attention heads exhibit a similar active-dormant mechanism as in the BB task, and that the mutual reinforcement mechanism also governs the emergence of extreme-token phenomena during LLM pretraining. Our results reveal that many of the static and dynamic properties of extreme-token phenomena predicted by the BB task align with observations in pretrained LLMs.
Steering Your Generalists: Improving Robotic Foundation Models via Value Guidance
Authors: Mitsuhiko Nakamoto, Oier Mees, Aviral Kumar, Sergey Levine
Date: 2024-10-17 00:00:00
Tasks: Offline RL, Re-Ranking

Large, general-purpose robotic policies trained on diverse demonstration datasets have been shown to be remarkably effective both for controlling a variety of robots in a range of different scenes, and for acquiring broad repertoires of manipulation skills. However, the data that such policies are trained on is generally of mixed quality -- not only are human-collected demonstrations unlikely to perform the task perfectly, but the larger the dataset is, the harder it is to curate only the highest quality examples. It also remains unclear how optimal data from one embodiment is for training on another embodiment. In this paper, we present a general and broadly applicable approach that enhances the performance of such generalist robot policies at deployment time by re-ranking their actions according to a value function learned via offline RL. This approach, which we call Value-Guided Policy Steering (V-GPS), is compatible with a wide range of different generalist policies, without needing to fine-tune or even access the weights of the policy. We show that the same value function can improve the performance of five different state-of-the-art policies with different architectures, even though they were trained on distinct datasets, attaining consistent performance improvement on multiple robotic platforms across a total of 12 tasks. Code and videos can be found at: https://nakamotoo.github.io/V-GPS
Private Counterfactual Retrieval
Authors: Mohamed Nomeir, Pasan Dissanayake, Shreya Meel, Sanghamitra Dutta, Sennur Ulukus
Date: 2024-10-17 00:00:00
Tasks: counterfactual, Counterfactual Explanation, Information Retrieval, Retrieval

Transparency and explainability are two extremely important aspects to be considered when employing black-box machine learning models in high-stake applications. Providing counterfactual explanations is one way of catering this requirement. However, this also poses a threat to the privacy of both the institution that is providing the explanation as well as the user who is requesting it. In this work, we propose multiple schemes inspired by private information retrieval (PIR) techniques which ensure the \emph{user's privacy} when retrieving counterfactual explanations. We present a scheme which retrieves the \emph{exact} nearest neighbor counterfactual explanation from a database of accepted points while achieving perfect (information-theoretic) privacy for the user. While the scheme achieves perfect privacy for the user, some leakage on the database is inevitable which we quantify using a mutual information based metric. Furthermore, we propose strategies to reduce this leakage to achieve an advanced degree of database privacy. We extend these schemes to incorporate user's preference on transforming their attributes, so that a more actionable explanation can be received. Since our schemes rely on finite field arithmetic, we empirically validate our schemes on real datasets to understand the trade-off between the accuracy and the finite field sizes.
Adversarial Testing as a Tool for Interpretability: Length-based Overfitting of Elementary Functions in Transformers
Authors: Patrik Zavoral, Dušan Variš, Ondřej Bojar
Date: 2024-10-17 00:00:00

The Transformer model has a tendency to overfit various aspects of the training data, such as the overall sequence length. We study elementary string edit functions using a defined set of error indicators to interpret the behaviour of the sequence-to-sequence Transformer. We show that generalization to shorter sequences is often possible, but confirm that longer sequences are highly problematic, although partially correct answers are often obtained. Additionally, we find that other structural characteristics of the sequences, such as subsegment length, may be equally important. We hypothesize that the models learn algorithmic aspects of the tasks simultaneously with structural aspects but adhering to the structural aspects is unfortunately often preferred by Transformer when they come into conflict.
Machine-Learning Analysis of Radiative Decays to Dark Matter at the LHC
Authors: Ernesto Arganda, Marcela Carena, Martín de los Rios, Andres D. Perez, Duncan Rocha, Rosa M. Sandá Seoane, Carlos E. M. Wagner
Date: 2024-10-17 00:00:00

The search for weakly interacting matter particles (WIMPs) is one of the main objectives of the High Luminosity Large Hadron Collider (HL-LHC). In this work we use Machine-Learning (ML) techniques to explore WIMP radiative decays into a Dark Matter (DM) candidate in a supersymmetric framework. The minimal supersymmetric WIMP sector includes the lightest neutralino that can provide the observed DM relic density through its co-annihilation with the second lightest neutralino and lightest chargino. Moreover, the direct DM detection cross section rates fulfill current experimental bounds and provide discovery targets for the same region of model parameters in which the radiative decay of the second lightest neutralino into a photon and the lightest neutralino is enhanced. This strongly motivates the search for radiatively decaying neutralinos which, however, suffers from strong backgrounds. We investigate the LHC reach in the search for these radiatively decaying particles by means of cut-based and ML methods and estimate its discovery potential in this well-motivated, new physics scenario.
Discrete distributions are learnable from metastable samples
Authors: Abhijith Jayakumar, Andrey Y. Lokhov, Sidhant Misra, Marc Vuffray
Date: 2024-10-17 00:00:00

Physically motivated stochastic dynamics are often used to sample from high-dimensional distributions. However such dynamics often get stuck in specific regions of their state space and mix very slowly to the desired stationary state. This causes such systems to approximately sample from a metastable distribution which is usually quite different from the desired, stationary distribution of the dynamic. We rigorously show that, in the case of multi-variable discrete distributions, the true model describing the stationary distribution can be recovered from samples produced from a metastable distribution under minimal assumptions about the system. This follows from a fundamental observation that the single-variable conditionals of metastable distributions that satisfy a strong metastability condition are on average close to those of the stationary distribution. This holds even when the metastable distribution differs considerably from the true model in terms of global metrics like Kullback-Leibler divergence or total variation distance. This property allows us to learn the true model using a conditional likelihood based estimator, even when the samples come from a metastable distribution concentrated in a small region of the state space. Explicit examples of such metastable states can be constructed from regions that effectively bottleneck the probability flow and cause poor mixing of the Markov chain. For specific cases of binary pairwise undirected graphical models (i.e. Ising models), we extend our results to further rigorously show that data coming from metastable states can be used to learn the parameters of the energy function and recover the structure of the model.
Arbitrarily-Conditioned Multi-Functional Diffusion for Multi-Physics Emulation
Authors: Da Long, Zhitong Xu, Guang Yang, Akil Narayan, Shandian Zhe
Date: 2024-10-17 00:00:00
Tasks: Denoising, Gaussian Processes, Uncertainty Quantification

Modern physics simulation often involves multiple functions of interests, and traditional numerical approaches are known to be complex and computationally costly. While machine learning-based surrogate models can offer significant cost reductions, most focus on a single task, such as forward prediction, and typically lack uncertainty quantification -- an essential component in many applications. To overcome these limitations, we propose Arbitrarily-Conditioned Multi-Functional Diffusion (ACMFD), a versatile probabilistic surrogate model for multi-physics emulation. ACMFD can perform a wide range of tasks within a single framework, including forward prediction, various inverse problems, and simulating data for entire systems or subsets of quantities conditioned on others. Specifically, we extend the standard Denoising Diffusion Probabilistic Model (DDPM) for multi-functional generation by modeling noise as Gaussian processes (GP). We then introduce an innovative denoising loss. The training involves randomly sampling the conditioned part and fitting the corresponding predicted noise to zero, enabling ACMFD to flexibly generate function values conditioned on any other functions or quantities. To enable efficient training and sampling, and to flexibly handle irregularly sampled data, we use GPs to interpolate function samples onto a grid, inducing a Kronecker product structure for efficient computation. We demonstrate the advantages of ACMFD across several fundamental multi-physics systems.
Analyzing Deep Transformer Models for Time Series Forecasting via Manifold Learning
Authors: Ilya Kaufman, Omri Azencot
Date: 2024-10-17 00:00:00
Tasks: Time Series, Time Series Forecasting

Transformer models have consistently achieved remarkable results in various domains such as natural language processing and computer vision. However, despite ongoing research efforts to better understand these models, the field still lacks a comprehensive understanding. This is particularly true for deep time series forecasting methods, where analysis and understanding work is relatively limited. Time series data, unlike image and text information, can be more challenging to interpret and analyze. To address this, we approach the problem from a manifold learning perspective, assuming that the latent representations of time series forecasting models lie next to a low-dimensional manifold. In our study, we focus on analyzing the geometric features of these latent data manifolds, including intrinsic dimension and principal curvatures. Our findings reveal that deep transformer models exhibit similar geometric behavior across layers, and these geometric features are correlated with model performance. Additionally, we observe that untrained models initially have different structures, but they rapidly converge during training. By leveraging our geometric analysis and differentiable tools, we can potentially design new and improved deep forecasting neural networks. This approach complements existing analysis studies and contributes to a better understanding of transformer models in the context of time series forecasting. Code is released at https://github.com/azencot-group/GATLM.
DPLM-2: A Multimodal Diffusion Protein Language Model
Authors: Xinyou Wang, Zaixiang Zheng, Fei Ye, Dongyu Xue, ShuJian Huang, Quanquan Gu
Date: 2024-10-17 00:00:00
Tasks: Language Modeling, Language Modelling, model, Protein Language Model, Quantization

Proteins are essential macromolecules defined by their amino acid sequences, which determine their three-dimensional structures and, consequently, their functions in all living organisms. Therefore, generative protein modeling necessitates a multimodal approach to simultaneously model, understand, and generate both sequences and structures. However, existing methods typically use separate models for each modality, limiting their ability to capture the intricate relationships between sequence and structure. This results in suboptimal performance in tasks that requires joint understanding and generation of both modalities. In this paper, we introduce DPLM-2, a multimodal protein foundation model that extends discrete diffusion protein language model (DPLM) to accommodate both sequences and structures. To enable structural learning with the language model, 3D coordinates are converted to discrete tokens using a lookup-free quantization-based tokenizer. By training on both experimental and high-quality synthetic structures, DPLM-2 learns the joint distribution of sequence and structure, as well as their marginals and conditionals. We also implement an efficient warm-up strategy to exploit the connection between large-scale evolutionary data and structural inductive biases from pre-trained sequence-based protein language models. Empirical evaluation shows that DPLM-2 can simultaneously generate highly compatible amino acid sequences and their corresponding 3D structures eliminating the need for a two-stage generation approach. Moreover, DPLM-2 demonstrates competitive performance in various conditional generation tasks, including folding, inverse folding, and scaffolding with multimodal motif inputs, as well as providing structure-aware representations for predictive tasks.
The Mystery of the Pathological Path-star Task for Language Models
Authors: Arvid Frydenlund
Date: 2024-10-17 00:00:00

The recently introduced path-star task is a minimal task designed to exemplify limitations to the abilities of language models (Bachmann and Nagarajan, 2024). It involves a path-star graph where multiple arms radiate from a single starting node and each node is unique. Given the start node and a specified target node that ends an arm, the task is to generate the arm containing that target node. This is straightforward for a human but surprisingly difficult for language models, which did not outperform the random baseline. The authors hypothesized this is due to a deficiency in teacher-forcing and the next-token prediction paradigm. We demonstrate the task is learnable using teacher-forcing in alternative settings and that the issue is partially due to representation. We introduce a regularization method using structured samples of the same graph but with differing target nodes, improving results across a variety of model types. We provide RASP proofs showing the task is theoretically solvable. Finally, we find settings where an encoder-only model can consistently solve the task.
Change Detection in Multivariate data streams: Online Analysis with Kernel-QuantTree
Authors: Michelangelo Olmo Nogara Notarianni, Filippo Leveni, Diego Stucchi, Luca Frittoli, Giacomo Boracchi
Date: 2024-10-17 00:00:00
Tasks: Change Detection

We present Kernel-QuantTree Exponentially Weighted Moving Average (KQT-EWMA), a non-parametric change-detection algorithm that combines the Kernel-QuantTree (KQT) histogram and the EWMA statistic to monitor multivariate data streams online. The resulting monitoring scheme is very flexible, since histograms can be used to model any stationary distribution, and practical, since the distribution of test statistics does not depend on the distribution of datastream in stationary conditions (non-parametric monitoring). KQT-EWMA enables controlling false alarms by operating at a pre-determined Average Run Length ($ARL_0$), which measures the expected number of stationary samples to be monitored before triggering a false alarm. The latter peculiarity is in contrast with most non-parametric change-detection tests, which rarely can control the $ARL_0$ a priori. Our experiments on synthetic and real-world datasets demonstrate that KQT-EWMA can control $ARL_0$ while achieving detection delays comparable to or lower than state-of-the-art methods designed to work in the same conditions.
Enhancing Retail Sales Forecasting with Optimized Machine Learning Models
Authors: Priyam Ganguly, Isha Mukherjee
Date: 2024-10-17 00:00:00

In retail sales forecasting, accurately predicting future sales is crucial for inventory management and strategic planning. Traditional methods like LR often fall short due to the complexity of sales data, which includes seasonality and numerous product families. Recent advancements in machine learning (ML) provide more robust alternatives. This research benefits from the power of ML, particularly Random Forest (RF), Gradient Boosting (GB), Support Vector Regression (SVR), and XGBoost, to improve prediction accuracy. Despite advancements, a significant gap exists in handling complex datasets with high seasonality and multiple product families. The proposed solution involves implementing and optimizing a RF model, leveraging hyperparameter tuning through randomized search cross-validation. This approach addresses the complexities of the dataset, capturing intricate patterns that traditional methods miss. The optimized RF model achieved an R-squared value of 0.945, substantially higher than the initial RF model and traditional LR, which had an R-squared of 0.531. The model reduced the root mean squared logarithmic error (RMSLE) to 1.172, demonstrating its superior predictive capability. The optimized RF model did better than cutting-edge models like Gradient Boosting (R-squared: 0.942), SVR (R-squared: 0.940), and XGBoost (R-squared: 0.939), with more minor mean squared error (MSE) and mean absolute error (MAE) numbers. The results demonstrate that the optimized RF model excels in forecasting retail sales, handling the datasets complexity with higher accuracy and reliability. This research highlights the importance of advanced ML techniques in predictive analytics, offering a significant improvement over traditional methods and other contemporary models.
Is Prior-Free Black-Box Non-Stationary Reinforcement Learning Feasible?
Authors: Argyrios Gerogiannis, Yu-Han Huang, Venugopal V. Veeravalli
Date: 2024-10-17 00:00:00
Tasks: Change Detection, Multi-Armed Bandits, reinforcement-learning, Reinforcement Learning

We study the problem of Non-Stationary Reinforcement Learning (NS-RL) without prior knowledge about the system's non-stationarity. A state-of-the-art, black-box algorithm, known as MASTER, is considered, with a focus on identifying the conditions under which it can achieve its stated goals. Specifically, we prove that MASTER's non-stationarity detection mechanism is not triggered for practical choices of horizon, leading to performance akin to a random restarting algorithm. Moreover, we show that the regret bound for MASTER, while being order optimal, stays above the worst-case linear regret until unreasonably large values of the horizon. To validate these observations, MASTER is tested for the special case of piecewise stationary multi-armed bandits, along with methods that employ random restarting, and others that use quickest change detection to restart. A simple, order optimal random restarting algorithm, that has prior knowledge of the non-stationarity is proposed as a baseline. The behavior of the MASTER algorithm is validated in simulations, and it is shown that methods employing quickest change detection are more robust and consistently outperform MASTER and other random restarting approaches.