pwc-archive/papers-with-abstracts huggingface dataset:
Encoder-Decoder Neural Networks in Interpretation of X-ray Spectra
Authors: Jalmari Passilahti, Anton Vladyka, Johannes Niskanen
Date: 2024-06-20 00:00:00
Tasks: Decoder

Encoder--decoder neural networks (EDNN) condense information most relevant to the output of the feedforward network to activation values at a bottleneck layer. We study the use of this architecture in emulation and interpretation of simulated X-ray spectroscopic data with the aim to identify key structural characteristics for the spectra, previously studied using emulator-based component analysis (ECA). We find an EDNN to outperform ECA in covered target variable variance, but also discover complications in interpreting the latent variables in physical terms. As a compromise of the benefits of these two approaches, we develop a network where the linear projection of ECA is used, thus maintaining the beneficial characteristics of vector expansion from the latent variables for their interpretation. These results underline the necessity of information recovery after its condensation and identification of decisive structural degrees of freedom for the output spectra for a justified interpretation.
A Practical Diffusion Path for Sampling
Authors: Omar Chehab, Anna Korba
Date: 2024-06-20 00:00:00

Diffusion models are state-of-the-art methods in generative modeling when samples from a target probability distribution are available, and can be efficiently sampled, using score matching to estimate score vectors guiding a Langevin process. However, in the setting where samples from the target are not available, e.g. when this target's density is known up to a normalization constant, the score estimation task is challenging. Previous approaches rely on Monte Carlo estimators that are either computationally heavy to implement or sample-inefficient. In this work, we propose a computationally attractive alternative, relying on the so-called dilation path, that yields score vectors that are available in closed-form. This path interpolates between a Dirac and the target distribution using a convolution. We propose a simple implementation of Langevin dynamics guided by the dilation path, using adaptive step-sizes. We illustrate the results of our sampling method on a range of tasks, and shows it performs better than classical alternatives.
Ensembles of Probabilistic Regression Trees
Authors: Alexandre Seiller, Éric Gaussier, Emilie Devijver, Marianne Clausel, Sami Alkhoury
Date: 2024-06-20 00:00:00
Tasks: regression

Tree-based ensemble methods such as random forests, gradient-boosted trees, and Bayesianadditive regression trees have been successfully used for regression problems in many applicationsand research studies. In this paper, we study ensemble versions of probabilisticregression trees that provide smooth approximations of the objective function by assigningeach observation to each region with respect to a probability distribution. We prove thatthe ensemble versions of probabilistic regression trees considered are consistent, and experimentallystudy their bias-variance trade-off and compare them with the state-of-the-art interms of performance prediction.
Demystifying Language Model Forgetting with Low-rank Example Associations
Authors: Xisen Jin, Xiang Ren
Date: 2024-06-20 00:00:00
Tasks: Language Modeling, Language Modelling, Matrix Completion

Large Language models (LLMs) suffer from forgetting of upstream knowledge when fine-tuned. Despite efforts on mitigating forgetting, few have investigated how forgotten upstream examples are dependent on newly learned tasks. Insights on such dependencies enable efficient and targeted mitigation of forgetting. In this paper, we empirically analyze forgetting that occurs in $N$ upstream examples of language modeling or instruction-tuning after fine-tuning LLMs on one of $M$ new tasks, visualized in $M\times N$ matrices. We show that the matrices are often well-approximated with low-rank matrices, indicating the dominance of simple associations between the learned tasks and forgotten upstream examples. Leveraging the analysis, we predict forgetting of upstream examples when fine-tuning LLMs on unseen tasks with matrix completion over the empirical associations. This enables fast identification of most forgotten examples without expensive inference on the entire upstream data. Despite simplicity, the approach outperforms prior approaches that learn semantic relationships of learned tasks and upstream examples with LMs. We demonstrate the practical utility of our analysis by showing statistically significantly reduced forgetting as we upweight predicted examples for replay during fine-tuning.
Investigating the Pre-Training Dynamics of In-Context Learning: Task Recognition vs. Task Learning
Authors: Xiaolei Wang, Xinyu Tang, Wayne Xin Zhao, Ji-Rong Wen
Date: 2024-06-20 00:00:00
Tasks: Ensemble Learning, In-Context Learning

The emergence of in-context learning (ICL) is potentially attributed to two major abilities: task recognition (TR) for recognizing the task from demonstrations and utilizing pre-trained priors, and task learning (TL) for learning from demonstrations. However, relationships between the two abilities and how such relationships affect the emergence of ICL is unclear. In this paper, we take the first step by examining the pre-training dynamics of the emergence of ICL. With carefully designed metrics, we find that these two abilities are, in fact, competitive during pre-training. Moreover, we observe a strong negative correlation between the competition and ICL performance. Further analysis of common pre-training factors (i.e., model size, dataset size, and data curriculum) demonstrates possible ways to manage the competition. Based on these insights, we propose a simple yet effective method to better integrate these two abilities for ICL at inference time. Through adaptive ensemble learning, the performance of ICL can be significantly boosted, enabling two small models to outperform a larger one with more than twice the parameters. The code is available at https://github.com/RUCAIBox/Competitive-ICL.
HIGHT: Hierarchical Graph Tokenization for Molecule-Language Alignment
Authors: Yongqiang Chen, Quanming Yao, Juzheng Zhang, James Cheng, Yatao Bian
Date: 2024-06-20 00:00:00
Tasks: Graph Neural Network, Hallucination

Recently, there has been a surge of interest in extending the success of large language models (LLMs) from texts to molecules. Most existing approaches adopt a graph neural network to represent a molecule as a series of node tokens for molecule-language alignment, which, however, have overlooked the inherent hierarchical structures in molecules. Notably, higher-order molecular structures contain rich semantics of functional groups, which encode crucial biochemical functionalities of the molecules. We show that neglecting the hierarchical information in tokenization will lead to subpar molecule-language alignment and severe hallucination. To address this limitation, we propose HIerarchical GrapH Tokenization (HIGHT). HIGHT employs a hierarchical graph tokenizer that encodes the hierarchy of atom, motif, and molecular levels of informative tokens to improve the molecular perception of LLMs. HIGHT also adopts an augmented instruction tuning dataset, enriched with the hierarchical graph information, to further enhance the molecule-language alignment. Extensive experiments on 14 real-world benchmarks verify the effectiveness of HIGHT in reducing hallucination by 40%, and significant improvements in various molecule-language downstream tasks. The project is available at https: //higraphllm.github.io/.
CohortNet: Empowering Cohort Discovery for Interpretable Healthcare Analytics
Authors: Qingpeng Cai, Kaiping Zheng, H. V. Jagadish, Beng Chin Ooi, James Yip
Date: 2024-06-20 00:00:00

Cohort studies are of significant importance in the field of healthcare analysis. However, existing methods typically involve manual, labor-intensive, and expert-driven pattern definitions or rely on simplistic clustering techniques that lack medical relevance. Automating cohort studies with interpretable patterns has great potential to facilitate healthcare analysis but remains an unmet need in prior research efforts. In this paper, we propose a cohort auto-discovery model, CohortNet, for interpretable healthcare analysis, focusing on the effective identification, representation, and exploitation of cohorts characterized by medically meaningful patterns. CohortNet initially learns fine-grained patient representations by separately processing each feature, considering both individual feature trends and feature interactions at each time step. Subsequently, it classifies each feature into distinct states and employs a heuristic cohort exploration strategy to effectively discover substantial cohorts with concrete patterns. For each identified cohort, it learns comprehensive cohort representations with credible evidence through associated patient retrieval. Ultimately, given a new patient, CohortNet can leverage relevant cohorts with distinguished importance, which can provide a more holistic understanding of the patient's conditions. Extensive experiments on three real-world datasets demonstrate that it consistently outperforms state-of-the-art approaches and offers interpretable insights from diverse perspectives in a top-down fashion.
Confidence Intervals and Simultaneous Confidence Bands Based on Deep Learning
Authors: Asaf Ben Arie, Malka Gorfine
Date: 2024-06-20 00:00:00
Tasks: Deep Learning, Uncertainty Quantification, valid

Deep learning models have significantly improved prediction accuracy in various fields, gaining recognition across numerous disciplines. Yet, an aspect of deep learning that remains insufficiently addressed is the assessment of prediction uncertainty. Producing reliable uncertainty estimators could be crucial in practical terms. For instance, predictions associated with a high degree of uncertainty could be sent for further evaluation. Recent works in uncertainty quantification of deep learning predictions, including Bayesian posterior credible intervals and a frequentist confidence-interval estimation, have proven to yield either invalid or overly conservative intervals. Furthermore, there is currently no method for quantifying uncertainty that can accommodate deep neural networks for survival (time-to-event) data that involves right-censored outcomes. In this work, we provide a valid non-parametric bootstrap method that correctly disentangles data uncertainty from the noise inherent in the adopted optimization algorithm, ensuring that the resulting point-wise confidence intervals or the simultaneous confidence bands are accurate (i.e., valid and not overly conservative). The proposed ad-hoc method can be easily integrated into any deep neural network without interfering with the training process. The utility of the proposed approach is illustrated by constructing simultaneous confidence bands for survival curves derived from deep neural networks for survival data with right censoring.
Do Not Wait: Learning Re-Ranking Model Without User Feedback At Serving Time in E-Commerce
Authors: YuAn Wang, Zhiyu Li, Changshuo Zhang, Sirui Chen, Xiao Zhang, Jun Xu, Quan Lin
Date: 2024-06-20 00:00:00
Tasks: Recommendation Systems, Re-Ranking

Recommender systems have been widely used in e-commerce, and re-ranking models are playing an increasingly significant role in the domain, which leverages the inter-item influence and determines the final recommendation lists. Online learning methods keep updating a deployed model with the latest available samples to capture the shifting of the underlying data distribution in e-commerce. However, they depend on the availability of real user feedback, which may be delayed by hours or even days, such as item purchases, leading to a lag in model enhancement. In this paper, we propose a novel extension of online learning methods for re-ranking modeling, which we term LAST, an acronym for Learning At Serving Time. It circumvents the requirement of user feedback by using a surrogate model to provide the instructional signal needed to steer model improvement. Upon receiving an online request, LAST finds and applies a model modification on the fly before generating a recommendation result for the request. The modification is request-specific and transient. It means the modification is tailored to and only to the current request to capture the specific context of the request. After a request, the modification is discarded, which helps to prevent error propagation and stabilizes the online learning procedure since the predictions of the surrogate model may be inaccurate. Most importantly, as a complement to feedback-based online learning methods, LAST can be seamlessly integrated into existing online learning systems to create a more adaptive and responsive recommendation experience. Comprehensive experiments, both offline and online, affirm that LAST outperforms state-of-the-art re-ranking models.
Prediction of Unobserved Bifurcation by Unsupervised Extraction of Slowly Time-Varying System Parameter Dynamics from Time Series Using Reservoir Computing
Authors: Keita Tokuda, Yuichi Katori
Date: 2024-06-20 00:00:00
Tasks: Time Series

Nonlinear and non-stationary processes are prevalent in various natural and physical phenomena, where system dynamics can change qualitatively due to bifurcation phenomena. Traditional machine learning methods have advanced our ability to learn and predict such systems from observed time series data. However, predicting the behavior of systems with temporal parameter variations without knowledge of true parameter values remains a significant challenge. This study leverages the reservoir computing framework to address this problem by unsupervised extraction of slowly varying system parameters from time series data. We propose a model architecture consisting of a slow reservoir with long timescale internal dynamics and a fast reservoir with short timescale dynamics. The slow reservoir extracts the temporal variation of system parameters, which are then used to predict unknown bifurcations in the fast dynamics. Through experiments using data generated from chaotic dynamical systems, we demonstrate the ability to predict bifurcations not present in the training data. Our approach shows potential for applications in fields such as neuroscience, material science, and weather prediction, where slow dynamics influencing qualitative changes are often unobservable.
Exploring Changes in Nation Perception with Nationality-Assigned Personas in LLMs
Authors: Mahammed Kamruzzaman, Gene Louis Kim
Date: 2024-06-20 00:00:00
Tasks: Fairness

Persona assignment has become a common strategy for customizing LLM use to particular tasks and contexts. In this study, we explore how evaluation of different nations change when LLMs are assigned specific nationality personas. We assign 193 different nationality personas (e.g., an American person) to four LLMs and examine how the LLM evaluations (or ''perceptions'')of countries change. We find that all LLM-persona combinations tend to favor Western European nations, though nation-personas push LLM behaviors to focus more on and treat the nation-persona's own region more favorably. Eastern European, Latin American, and African nations are treated more negatively by different nationality personas. We additionally find that evaluations by nation-persona LLMs of other nations correlate with human survey responses but fail to match the values closely. Our study provides insight into how biases and stereotypes are realized within LLMs when adopting different national personas. In line with the ''Blueprint for an AI Bill of Rights'', our findings underscore the critical need for developing mechanisms to ensure that LLM outputs promote fairness and avoid over-generalization.
Bayesian Inverse Reinforcement Learning for Non-Markovian Rewards
Authors: Noah Topper, Alvaro Velasquez, George Atia
Date: 2024-06-20 00:00:00
Tasks: BIRL, reinforcement-learning, Reinforcement Learning

Inverse reinforcement learning (IRL) is the problem of inferring a reward function from expert behavior. There are several approaches to IRL, but most are designed to learn a Markovian reward. However, a reward function might be non-Markovian, depending on more than just the current state, such as a reward machine (RM). Although there has been recent work on inferring RMs, it assumes access to the reward signal, absent in IRL. We propose a Bayesian IRL (BIRL) framework for inferring RMs directly from expert behavior, requiring significant changes to the standard framework. We define a new reward space, adapt the expert demonstration to include history, show how to compute the reward posterior, and propose a novel modification to simulated annealing to maximize this posterior. We demonstrate that our method performs well when optimizing according to its inferred reward and compares favorably to an existing method that learns exclusively binary non-Markovian rewards.
Random pairing MLE for estimation of item parameters in Rasch model
Authors: Yuepeng Yang, Cong Ma
Date: 2024-06-20 00:00:00
Tasks: Uncertainty Quantification

The Rasch model, a classical model in the item response theory, is widely used in psychometrics to model the relationship between individuals' latent traits and their binary responses on assessments or questionnaires. In this paper, we introduce a new likelihood-based estimator -- random pairing maximum likelihood estimator ($\mathsf{RP\text{-}MLE}$) and its bootstrapped variant multiple random pairing MLE ($\mathsf{MRP\text{-}MLE}$) that faithfully estimate the item parameters in the Rasch model. The new estimators have several appealing features compared to existing ones. First, both work for sparse observations, an increasingly important scenario in the big data era. Second, both estimators are provably minimax optimal in terms of finite sample $\ell_{\infty}$ estimation error. Lastly, $\mathsf{RP\text{-}MLE}$ admits precise distributional characterization that allows uncertainty quantification on the item parameters, e.g., construction of confidence intervals of the item parameters. The main idea underlying $\mathsf{RP\text{-}MLE}$ and $\mathsf{MRP\text{-}MLE}$ is to randomly pair user-item responses to form item-item comparisons. This is carefully designed to reduce the problem size while retaining statistical independence. We also provide empirical evidence of the efficacy of the two new estimators using both simulated and real data.
The Elusive Pursuit of Reproducing PATE-GAN: Benchmarking, Auditing, Debugging
Authors: Georgi Ganev, Meenatchi Sundaram Muthu Selva Annamalai, Emiliano De Cristofaro
Date: 2024-06-20 00:00:00
Tasks: Benchmarking

Synthetic data created by differentially private (DP) generative models is increasingly used in real-world settings. In this context, PATE-GAN has emerged as one of the most popular algorithms, combining Generative Adversarial Networks (GANs) with the private training approach of PATE (Private Aggregation of Teacher Ensembles). In this paper, we set out to reproduce the utility evaluation from the original PATE-GAN paper, compare available implementations, and conduct a privacy audit. More precisely, we analyze and benchmark six open-source PATE-GAN implementations, including three by (a subset of) the original authors. First, we shed light on architecture deviations and empirically demonstrate that none reproduce the utility performance reported in the original paper. We then present an in-depth privacy evaluation, which includes DP auditing, and show that all implementations leak more privacy than intended. Furthermore, we uncover 19 privacy violations and 5 other bugs in these six open-source implementations. Lastly, our codebase is available from: https://github.com/spalabucr/pategan-audit.
Reducing Memory Contention and I/O Congestion for Disk-based GNN Training
Authors: Qisheng Jiang, Lei Jia, Chundong Wang
Date: 2024-06-20 00:00:00

Graph neural networks (GNNs) gain wide popularity. Large graphs with high-dimensional features become common and training GNNs on them is non-trivial on an ordinary machine. Given a gigantic graph, even sample-based GNN training cannot work efficiently, since it is difficult to keep the graph's entire data in memory during the training process. Leveraging a solid-state drive (SSD) or other storage devices to extend the memory space has been studied in training GNNs. Memory and I/Os are hence critical for effectual disk-based training. We find that state-of-the-art (SoTA) disk-based GNN training systems severely suffer from issues like the memory contention between a graph's topological and feature data, and severe I/O congestion upon loading data from SSD for training. We accordingly develop GNNDrive. GNNDrive 1) minimizes the memory footprint with holistic buffer management across sampling and extracting, and 2) avoids I/O congestion through a strategy of asynchronous feature extraction. It also avoids costly data preparation on the critical path and makes the most of software and hardware resources. Experiments show that GNNDrive achieves superior performance. For example, when training with the Papers100M dataset and GraphSAGE model, GNNDrive is faster than SoTA PyG+, Ginex, and MariusGNN by 16.9x, 2.6x, and 2.7x, respectively.
Complex fractal trainability boundary can arise from trivial non-convexity
Authors: Yizhou Liu
Date: 2024-06-20 00:00:00

Training neural networks involves optimizing parameters to minimize a loss function, where the nature of the loss function and the optimization strategy are crucial for effective training. Hyperparameter choices, such as the learning rate in gradient descent (GD), significantly affect the success and speed of convergence. Recent studies indicate that the boundary between bounded and divergent hyperparameters can be fractal, complicating reliable hyperparameter selection. However, the nature of this fractal boundary and methods to avoid it remain unclear. In this study, we focus on GD to investigate the loss landscape properties that might lead to fractal trainability boundaries. We discovered that fractal boundaries can emerge from simple non-convex perturbations, i.e., adding or multiplying cosine type perturbations to quadratic functions. The observed fractal dimensions are influenced by factors like parameter dimension, type of non-convexity, perturbation wavelength, and perturbation amplitude. Our analysis identifies "roughness of perturbation", which measures the gradient's sensitivity to parameter changes, as the factor controlling fractal dimensions of trainability boundaries. We observed a clear transition from non-fractal to fractal trainability boundaries as roughness increases, with the critical roughness causing the perturbed loss function non-convex. Thus, we conclude that fractal trainability boundaries can arise from very simple non-convexity. We anticipate that our findings will enhance the understanding of complex behaviors during neural network training, leading to more consistent and predictable training strategies.