pwc-archive/papers-with-abstracts huggingface dataset:
Moirai-MoE: Empowering Time Series Foundation Models with Sparse Mixture of Experts
Authors: Xu Liu, Juncheng Liu, Gerald Woo, Taha Aksu, Yuxuan Liang, Roger Zimmermann, Chenghao Liu, Silvio Savarese, Caiming Xiong, Doyen Sahoo
Date: 2024-10-14 00:00:00
Tasks: Mixture-of-Experts, Time Series

Time series foundation models have demonstrated impressive performance as zero-shot forecasters. However, achieving effectively unified training on time series remains an open challenge. Existing approaches introduce some level of model specialization to account for the highly heterogeneous nature of time series data. For instance, Moirai pursues unified training by employing multiple input/output projection layers, each tailored to handle time series at a specific frequency. Similarly, TimesFM maintains a frequency embedding dictionary for this purpose. We identify two major drawbacks to this human-imposed frequency-level model specialization: (1) Frequency is not a reliable indicator of the underlying patterns in time series. For example, time series with different frequencies can display similar patterns, while those with the same frequency may exhibit varied patterns. (2) Non-stationarity is an inherent property of real-world time series, leading to varied distributions even within a short context window of a single time series. Frequency-level specialization is too coarse-grained to capture this level of diversity. To address these limitations, this paper introduces Moirai-MoE, using a single input/output projection layer while delegating the modeling of diverse time series patterns to the sparse mixture of experts (MoE) within Transformers. With these designs, Moirai-MoE reduces reliance on human-defined heuristics and enables automatic token-level specialization. Extensive experiments on 39 datasets demonstrate the superiority of Moirai-MoE over existing foundation models in both in-distribution and zero-shot scenarios. Furthermore, this study conducts comprehensive model analyses to explore the inner workings of time series MoE foundation models and provides valuable insights for future research.
Information propagation dynamics in Deep Graph Networks
Authors: Alessio Gravina
Date: 2024-10-14 00:00:00
Tasks: Graph Representation Learning, Representation Learning

Graphs are a highly expressive abstraction for modeling entities and their relations, such as molecular structures, social networks, and traffic networks. Deep Graph Networks (DGNs) have emerged as a family of deep learning models that can effectively process and learn such structured information. However, learning effective information propagation patterns within DGNs remains a critical challenge that heavily influences the model capabilities, both in the static domain and in the temporal domain (where features and/or topology evolve). Given this challenge, this thesis investigates the dynamics of information propagation within DGNs for static and dynamic graphs, focusing on their design as dynamical systems. Throughout this work, we provide theoretical and empirical evidence to demonstrate the effectiveness of our proposed architectures in propagating and preserving long-term dependencies between nodes, and in learning complex spatio-temporal patterns from irregular and sparsely sampled dynamic graphs. In summary, this thesis provides a comprehensive exploration of the intersection between graphs, deep learning, and dynamical systems, offering insights and advancements for the field of graph representation learning and paving the way for more effective and versatile graph-based learning models.
Advancing Academic Knowledge Retrieval via LLM-enhanced Representation Similarity Fusion
Authors: Wei Dai, Peng Fu, Chunjing Gan
Date: 2024-10-14 00:00:00
Tasks: Retrieval

In an era marked by robust technological growth and swift information renewal, furnishing researchers and the populace with top-tier, avant-garde academic insights spanning various domains has become an urgent necessity. The KDD Cup 2024 AQA Challenge is geared towards advancing retrieval models to identify pertinent academic terminologies from suitable papers for scientific inquiries. This paper introduces the LLM-KnowSimFuser proposed by Robo Space, which wins the 2nd place in the competition. With inspirations drawed from the superior performance of LLMs on multiple tasks, after careful analysis of the provided datasets, we firstly perform fine-tuning and inference using LLM-enhanced pre-trained retrieval models to introduce the tremendous language understanding and open-domain knowledge of LLMs into this task, followed by a weighted fusion based on the similarity matrix derived from the inference results. Finally, experiments conducted on the competition datasets show the superiority of our proposal, which achieved a score of 0.20726 on the final leaderboard.
Principled Bayesian Optimisation in Collaboration with Human Experts
Authors: Wenjie Xu, Masaki Adachi, Colin N. Jones, Michael A. Osborne
Date: 2024-10-14 00:00:00
Tasks: Bayesian Optimisation

Bayesian optimisation for real-world problems is often performed interactively with human experts, and integrating their domain knowledge is key to accelerate the optimisation process. We consider a setup where experts provide advice on the next query point through binary accept/reject recommendations (labels). Experts' labels are often costly, requiring efficient use of their efforts, and can at the same time be unreliable, requiring careful adjustment of the degree to which any expert is trusted. We introduce the first principled approach that provides two key guarantees. (1) Handover guarantee: similar to a no-regret property, we establish a sublinear bound on the cumulative number of experts' binary labels. Initially, multiple labels per query are needed, but the number of expert labels required asymptotically converges to zero, saving both expert effort and computation time. (2) No-harm guarantee with data-driven trust level adjustment: our adaptive trust level ensures that the convergence rate will not be worse than the one without using advice, even if the advice from experts is adversarial. Unlike existing methods that employ a user-defined function that hand-tunes the trust level adjustment, our approach enables data-driven adjustments. Real-world applications empirically demonstrate that our method not only outperforms existing baselines, but also maintains robustness despite varying labelling accuracy, in tasks of battery design with human experts.
Diversity-Aware Reinforcement Learning for de novo Drug Design
Authors: Hampus Gummesson Svensson, Christian Tyrchan, Ola Engkvist, Morteza Haghir Chehreghani
Date: 2024-10-14 00:00:00
Tasks: Diversity, Drug Design, reinforcement-learning, Reinforcement Learning

Fine-tuning a pre-trained generative model has demonstrated good performance in generating promising drug molecules. The fine-tuning task is often formulated as a reinforcement learning problem, where previous methods efficiently learn to optimize a reward function to generate potential drug molecules. Nevertheless, in the absence of an adaptive update mechanism for the reward function, the optimization process can become stuck in local optima. The efficacy of the optimal molecule in a local optimization may not translate to usefulness in the subsequent drug optimization process or as a potential standalone clinical candidate. Therefore, it is important to generate a diverse set of promising molecules. Prior work has modified the reward function by penalizing structurally similar molecules, primarily focusing on finding molecules with higher rewards. To date, no study has comprehensively examined how different adaptive update mechanisms for the reward function influence the diversity of generated molecules. In this work, we investigate a wide range of intrinsic motivation methods and strategies to penalize the extrinsic reward, and how they affect the diversity of the set of generated molecules. Our experiments reveal that combining structure- and prediction-based methods generally yields better results in terms of diversity.
A Stochastic Approach to Bi-Level Optimization for Hyperparameter Optimization and Meta Learning
Authors: Minyoung Kim, Timothy M. Hospedales
Date: 2024-10-14 00:00:00
Tasks: Few-Shot Learning, Hyperparameter Optimization, Meta-Learning, Stochastic Optimization

We tackle the general differentiable meta learning problem that is ubiquitous in modern deep learning, including hyperparameter optimization, loss function learning, few-shot learning, invariance learning and more. These problems are often formalized as Bi-Level optimizations (BLO). We introduce a novel perspective by turning a given BLO problem into a stochastic optimization, where the inner loss function becomes a smooth probability distribution, and the outer loss becomes an expected loss over the inner distribution. To solve this stochastic optimization, we adopt Stochastic Gradient Langevin Dynamics (SGLD) MCMC to sample inner distribution, and propose a recurrent algorithm to compute the MC-estimated hypergradient. Our derivation is similar to forward-mode differentiation, but we introduce a new first-order approximation that makes it feasible for large models without needing to store huge Jacobian matrices. The main benefits are two-fold: i) Our stochastic formulation takes into account uncertainty, which makes the method robust to suboptimal inner optimization or non-unique multiple inner minima due to overparametrization; ii) Compared to existing methods that often exhibit unstable behavior and hyperparameter sensitivity in practice, our method leads to considerably more reliable solutions. We demonstrate that the new approach achieves promising results on diverse meta learning problems and easily scales to learning 87M hyperparameters in the case of Vision Transformers.
Coupled autoregressive active inference agents for control of multi-joint dynamical systems
Authors: Tim N. Nisslbeck, Wouter M. Kouw
Date: 2024-10-14 00:00:00
Tasks: Position

We propose an active inference agent to identify and control a mechanical system with multiple bodies connected by joints. This agent is constructed from multiple scalar autoregressive model-based agents, coupled together by virtue of sharing memories. Each subagent infers parameters through Bayesian filtering and controls by minimizing expected free energy over a finite time horizon. We demonstrate that a coupled agent of this kind is able to learn the dynamics of a double mass-spring-damper system, and drive it to a desired position through a balance of explorative and exploitative actions. It outperforms the uncoupled subagents in terms of surprise and goal alignment.
On Calibration of LLM-based Guard Models for Reliable Content Moderation
Authors: Hongfu Liu, Hengguan Huang, Xiangming Gu, Hao Wang, Ye Wang
Date: 2024-10-14 00:00:00
Tasks: Blocking

Large language models (LLMs) pose significant risks due to the potential for generating harmful content or users attempting to evade guardrails. Existing studies have developed LLM-based guard models designed to moderate the input and output of threat LLMs, ensuring adherence to safety policies by blocking content that violates these protocols upon deployment. However, limited attention has been given to the reliability and calibration of such guard models. In this work, we empirically conduct comprehensive investigations of confidence calibration for 9 existing LLM-based guard models on 12 benchmarks in both user input and model output classification. Our findings reveal that current LLM-based guard models tend to 1) produce overconfident predictions, 2) exhibit significant miscalibration when subjected to jailbreak attacks, and 3) demonstrate limited robustness to the outputs generated by different types of response models. Additionally, we assess the effectiveness of post-hoc calibration methods to mitigate miscalibration. We demonstrate the efficacy of temperature scaling and, for the first time, highlight the benefits of contextual calibration for confidence calibration of guard models, particularly in the absence of validation sets. Our analysis and experiments underscore the limitations of current LLM-based guard models and provide valuable insights for the future development of well-calibrated guard models toward more reliable content moderation. We also advocate for incorporating reliability evaluation of confidence calibration when releasing future LLM-based guard models.
Deterministic Apple Tasting
Authors: Zachary Chase, Idan Mehalel
Date: 2024-10-14 00:00:00

In binary ($0/1$) online classification with apple tasting feedback, the learner receives feedback only when predicting $1$. Besides some degenerate learning tasks, all previously known learning algorithms for this model are randomized. Consequently, prior to this work it was unknown whether deterministic apple tasting is generally feasible. In this work, we provide the first widely-applicable deterministic apple tasting learner, and show that in the realizable case, a hypothesis class is learnable if and only if it is deterministically learnable, confirming a conjecture of [Raman, Subedi, Raman, Tewari-24]. Quantitatively, we show that every class $\mathcal{H}$ is learnable with mistake bound $O \left(\sqrt{\mathtt{L}(\mathcal{H}) T \log T} \right)$ (where $\mathtt{L}(\mathcal{H})$ is the Littlestone dimension of $\mathcal{H}$), and that this is tight for some classes. We further study the agnostic case, in which the best hypothesis makes at most $k$ many mistakes, and prove a trichotomy stating that every class $\mathcal{H}$ must be either easy, hard, or unlearnable. Easy classes have (both randomized and deterministic) mistake bound $\Theta_{\mathcal{H}}(k)$. Hard classes have randomized mistake bound $\tilde{\Theta}_{\mathcal{H}} \left(k + \sqrt{T} \right)$, and deterministic mistake bound $\tilde{\Theta}_{\mathcal{H}} \left(\sqrt{k \cdot T} \right)$, where $T$ is the time horizon. Unlearnable classes have (both randomized and deterministic) mistake bound $\Theta(T)$. Our upper bound is based on a deterministic algorithm for learning from expert advice with apple tasting feedback, a problem interesting in its own right. For this problem, we show that the optimal deterministic mistake bound is $\Theta \left(\sqrt{T (k + \log n)} \right)$ for all $k$ and $T \leq n \leq 2^T$, where $n$ is the number of experts.
Tighter Risk Bounds for Mixtures of Experts
Authors: Wissam Akretche, Frédéric LeBlanc, Mario Marchand
Date: 2024-10-14 00:00:00

In this work, we provide upper bounds on the risk of mixtures of experts by imposing local differential privacy (LDP) on their gating mechanism. These theoretical guarantees are tailored to mixtures of experts that utilize the one-out-of-$n$ gating mechanism, as opposed to the conventional $n$-out-of-$n$ mechanism. The bounds exhibit logarithmic dependence on the number of experts, and encapsulate the dependence on the gating mechanism in the LDP parameter, making them significantly tighter than existing bounds, under reasonable conditions. Experimental results support our theory, demonstrating that our approach enhances the generalization ability of mixtures of experts and validating the feasibility of imposing LDP on the gating mechanism.
Improved Depth Estimation of Bayesian Neural Networks
Authors: Bart van Erp, Bert de Vries
Date: 2024-10-14 00:00:00
Tasks: Depth Estimation

This paper proposes improvements over earlier work by Nazareth and Blei (2022) for estimating the depth of Bayesian neural networks. Here, we propose a discrete truncated normal distribution over the network depth to independently learn its mean and variance. Posterior distributions are inferred by minimizing the variational free energy, which balances the model complexity and accuracy. Our method improves test accuracy on the spiral data set and reduces the variance in posterior depth estimates.
GIFT-Eval: A Benchmark For General Time Series Forecasting Model Evaluation
Authors: Taha Aksu, Gerald Woo, Juncheng Liu, Xu Liu, Chenghao Liu, Silvio Savarese, Caiming Xiong, Doyen Sahoo
Date: 2024-10-14 00:00:00
Tasks: Time Series, Time Series Forecasting

Time series foundation models excel in zero-shot forecasting, handling diverse tasks without explicit training. However, the advancement of these models has been hindered by the lack of comprehensive benchmarks. To address this gap, we introduce the General Time Series Forecasting Model Evaluation, GIFT-Eval, a pioneering benchmark aimed at promoting evaluation across diverse datasets. GIFT-Eval encompasses 23 datasets over 144,000 time series and 177 million data points, spanning seven domains, 10 frequencies, multivariate inputs, and prediction lengths ranging from short to long-term forecasts. To facilitate the effective pretraining and evaluation of foundation models, we also provide a non-leaking pretraining dataset containing approximately 230 billion data points. Additionally, we provide a comprehensive analysis of 17 baselines, which includes statistical models, deep learning models, and foundation models. We discuss each model in the context of various benchmark characteristics and offer a qualitative analysis that spans both deep learning and foundation models. We believe the insights from this analysis, along with access to this new standard zero-shot time series forecasting benchmark, will guide future developments in time series foundation models. Code, data, and the leaderboard can be found at https://github.com/SalesforceAIResearch/gift-eval .
Bayesian Optimisation with Unknown Hyperparameters: Regret Bounds Logarithmically Closer to Optimal
Authors: Juliusz Ziomek, Masaki Adachi, Michael A. Osborne
Date: 2024-10-14 00:00:00
Tasks: Bayesian Optimisation, Bayesian Optimization

Bayesian Optimization (BO) is widely used for optimising black-box functions but requires us to specify the length scale hyperparameter, which defines the smoothness of the functions the optimizer will consider. Most current BO algorithms choose this hyperparameter by maximizing the marginal likelihood of the observed data, albeit risking misspecification if the objective function is less smooth in regions we have not yet explored. The only prior solution addressing this problem with theoretical guarantees was A-GP-UCB, proposed by Berkenkamp et al. (2019). This algorithm progressively decreases the length scale, expanding the class of functions considered by the optimizer. However, A-GP-UCB lacks a stopping mechanism, leading to over-exploration and slow convergence. To overcome this, we introduce Length scale Balancing (LB) - a novel approach, aggregating multiple base surrogate models with varying length scales. LB intermittently adds smaller length scale candidate values while retaining longer scales, balancing exploration and exploitation. We formally derive a cumulative regret bound of LB and compare it with the regret of an oracle BO algorithm using the optimal length scale. Denoting the factor by which the regret bound of A-GP-UCB was away from oracle as $g(T)$, we show that LB is only $\log g(T)$ away from oracle regret. We also empirically evaluate our algorithm on synthetic and real-world benchmarks and show it outperforms A-GP-UCB, maximum likelihood estimation and MCMC.
Learning Sub-Second Routing Optimization in Computer Networks requires Packet-Level Dynamics
Authors: Andreas Boltres, Niklas Freymuth, Patrick Jahnke, Holger Karl, Gerhard Neumann
Date: 2024-10-14 00:00:00

Finding efficient routes for data packets is an essential task in computer networking. The optimal routes depend greatly on the current network topology, state and traffic demand, and they can change within milliseconds. Reinforcement Learning can help to learn network representations that provide routing decisions for possibly novel situations. So far, this has commonly been done using fluid network models. We investigate their suitability for millisecond-scale adaptations with a range of traffic mixes and find that packet-level network models are necessary to capture true dynamics, in particular in the presence of TCP traffic. To this end, we present $\textit{PackeRL}$, the first packet-level Reinforcement Learning environment for routing in generic network topologies. Our experiments confirm that learning-based strategies that have been trained in fluid environments do not generalize well to this more realistic, but more challenging setup. Hence, we also introduce two new algorithms for learning sub-second Routing Optimization. We present $\textit{M-Slim}$, a dynamic shortest-path algorithm that excels at high traffic volumes but is computationally hard to scale to large network topologies, and $\textit{FieldLines}$, a novel next-hop policy design that re-optimizes routing for any network topology within milliseconds without requiring any re-training. Both algorithms outperform current learning-based approaches as well as commonly used static baseline protocols in scenarios with high-traffic volumes. All findings are backed by extensive experiments in realistic network conditions in our fast and versatile training and evaluation framework.
Sharpness-Aware Minimization Efficiently Selects Flatter Minima Late in Training
Authors: Zhanpeng Zhou, Mingze Wang, Yuchen Mao, Bingrui Li, Junchi Yan
Date: 2024-10-14 00:00:00

Sharpness-Aware Minimization (SAM) has substantially improved the generalization of neural networks under various settings. Despite the success, its effectiveness remains poorly understood. In this work, we discover an intriguing phenomenon in the training dynamics of SAM, shedding lights on understanding its implicit bias towards flatter minima over Stochastic Gradient Descent (SGD). Specifically, we find that SAM efficiently selects flatter minima late in training. Remarkably, even a few epochs of SAM applied at the end of training yield nearly the same generalization and solution sharpness as full SAM training. Subsequently, we delve deeper into the underlying mechanism behind this phenomenon. Theoretically, we identify two phases in the learning dynamics after applying SAM late in training: i) SAM first escapes the minimum found by SGD exponentially fast; and ii) then rapidly converges to a flatter minimum within the same valley. Furthermore, we empirically investigate the role of SAM during the early training phase. We conjecture that the optimization method chosen in the late phase is more crucial in shaping the final solution's properties. Based on this viewpoint, we extend our findings from SAM to Adversarial Training.
Groningen: Spatial Prediction of Rock Gas Saturation by Leveraging Selected and Augmented Well and Seismic Data with Classifier Ensembles
Authors: Dmitry Ivlev
Date: 2024-10-14 00:00:00

This paper presents a proof of concept for spatial prediction of rock saturation probability using classifier ensemble methods on the example of the giant Groningen gas field. The stages of generating 1481 seismic field attributes and selecting 63 significant attributes are described. The effectiveness of the proposed method of augmentation of well and seismic data is shown, which increased the training sample by 9 times. On a test sample of 42 wells (blind well test), the results demonstrate good accuracy in predicting the ensemble of classifiers: the Matthews correlation coefficient is 0.7689, and the F1-score for the "gas reservoir" class is 0.7949. Prediction of gas reservoir thicknesses within the field and adjacent areas is made.