pwc-archive/papers-with-abstracts huggingface dataset:
Distributional Principal Autoencoders
Authors: Xinwei Shen, Nicolai Meinshausen
Date: 2024-04-21 00:00:00
Tasks: Decoder, Dimensionality Reduction

Dimension reduction techniques usually lose information in the sense that reconstructed data are not identical to the original data. However, we argue that it is possible to have reconstructed data identically distributed as the original data, irrespective of the retained dimension or the specific mapping. This can be achieved by learning a distributional model that matches the conditional distribution of data given its low-dimensional latent variables. Motivated by this, we propose Distributional Principal Autoencoder (DPA) that consists of an encoder that maps high-dimensional data to low-dimensional latent variables and a decoder that maps the latent variables back to the data space. For reducing the dimension, the DPA encoder aims to minimise the unexplained variability of the data with an adaptive choice of the latent dimension. For reconstructing data, the DPA decoder aims to match the conditional distribution of all data that are mapped to a certain latent value, thus ensuring that the reconstructed data retains the original data distribution. Our numerical results on climate data, single-cell data, and image benchmarks demonstrate the practical feasibility and success of the approach in reconstructing the original distribution of the data. DPA embeddings are shown to preserve meaningful structures of data such as the seasonal cycle for precipitations and cell types for gene expression.
Mean Aggregator is More Robust than Robust Aggregators under Label Poisoning Attacks on Distributed Heterogeneous Data
Authors: Jie Peng, Weiyu Li, Stefan Vlaski, Qing Ling
Date: 2024-04-21 00:00:00

Robustness to malicious attacks is of paramount importance for distributed learning. Existing works usually consider the classical Byzantine attacks model, which assumes that some workers can send arbitrarily malicious messages to the server and disturb the aggregation steps of the distributed learning process. To defend against such worst-case Byzantine attacks, various robust aggregators have been proposed. They are proven to be effective and much superior to the often-used mean aggregator. In this paper, however, we demonstrate that the robust aggregators are too conservative for a class of weak but practical malicious attacks, as known as label poisoning attacks, where the sample labels of some workers are poisoned. Surprisingly, we are able to show that the mean aggregator is more robust than the state-of-the-art robust aggregators in theory, given that the distributed data are sufficiently heterogeneous. In fact, the learning error of the mean aggregator is proven to be order-optimal in this case. Experimental results corroborate our theoretical findings, showing the superiority of the mean aggregator under label poisoning attacks.
Physics-informed Discretization-independent Deep Compositional Operator Network
Authors: Weiheng Zhong, Hadi Meidani
Date: 2024-04-21 00:00:00
Tasks: Physics-informed machine learning

Solving parametric Partial Differential Equations (PDEs) for a broad range of parameters is a critical challenge in scientific computing. To this end, neural operators, which \textcolor{black}{predicts the PDE solution with variable PDE parameter inputs}, have been successfully used. However, the training of neural operators typically demands large training datasets, the acquisition of which can be prohibitively expensive. To address this challenge, physics-informed training can offer a cost-effective strategy. However, current physics-informed neural operators face limitations, either in handling irregular domain shapes or in in generalizing to various discrete representations of PDE parameters. In this research, we introduce a novel physics-informed model architecture which can generalize to various discrete representations of PDE parameters and irregular domain shapes. Particularly, inspired by deep operator neural networks, our model involves a discretization-independent learning of parameter embedding repeatedly, and this parameter embedding is integrated with the response embeddings through multiple compositional layers, for more expressivity. Numerical results demonstrate the accuracy and efficiency of the proposed method. All the codes and data related to this work are available on GitHub: https://github.com/WeihengZ/PI-DCON.
Fermi-Bose Machine achieves both generalization and adversarial robustness
Authors: Mingshan Xie, Yuchen Wang, Haiping Huang
Date: 2024-04-21 00:00:00
Tasks: Adversarial Robustness, Contrastive Learning, Representation Learning

Distinct from human cognitive processing, deep neural networks trained by backpropagation can be easily fooled by adversarial examples. To design a semantically meaningful representation learning, we discard backpropagation, and instead, propose a local contrastive learning, where the representation for the inputs bearing the same label shrink (akin to boson) in hidden layers, while those of different labels repel (akin to fermion). This layer-wise learning is local in nature, being biological plausible. A statistical mechanics analysis shows that the target fermion-pair-distance is a key parameter. Moreover, the application of this local contrastive learning to MNIST benchmark dataset demonstrates that the adversarial vulnerability of standard perceptron can be greatly mitigated by tuning the target distance, i.e., controlling the geometric separation of prototype manifolds.
Mixture of LoRA Experts
Authors: Xun Wu, Shaohan Huang, Furu Wei
Date: 2024-04-21 00:00:00

LoRA has gained widespread acceptance in the fine-tuning of large pre-trained models to cater to a diverse array of downstream tasks, showcasing notable effectiveness and efficiency, thereby solidifying its position as one of the most prevalent fine-tuning techniques. Due to the modular nature of LoRA's plug-and-play plugins, researchers have delved into the amalgamation of multiple LoRAs to empower models to excel across various downstream tasks. Nonetheless, extant approaches for LoRA fusion grapple with inherent challenges. Direct arithmetic merging may result in the loss of the original pre-trained model's generative capabilities or the distinct identity of LoRAs, thereby yielding suboptimal outcomes. On the other hand, Reference tuning-based fusion exhibits limitations concerning the requisite flexibility for the effective combination of multiple LoRAs. In response to these challenges, this paper introduces the Mixture of LoRA Experts (MoLE) approach, which harnesses hierarchical control and unfettered branch selection. The MoLE approach not only achieves superior LoRA fusion performance in comparison to direct arithmetic merging but also retains the crucial flexibility for combining LoRAs effectively. Extensive experimental evaluations conducted in both the Natural Language Processing (NLP) and Vision & Language (V&L) domains substantiate the efficacy of MoLE.
The Branch Not Taken: Predicting Branching in Online Conversations
Authors: Shai Meital, Lior Rokach, Roman Vainshtein, Nir Grinberg
Date: 2024-04-21 00:00:00
Tasks: Disentanglement

Multi-participant discussions tend to unfold in a tree structure rather than a chain structure. Branching may occur for multiple reasons -- from the asynchronous nature of online platforms to a conscious decision by an interlocutor to disengage with part of the conversation. Predicting branching and understanding the reasons for creating new branches is important for many downstream tasks such as summarization and thread disentanglement and may help develop online spaces that encourage users to engage in online discussions in more meaningful ways. In this work, we define the novel task of branch prediction and propose GLOBS (Global Branching Score) -- a deep neural network model for predicting branching. GLOBS is evaluated on three large discussion forums from Reddit, achieving significant improvements over an array of competitive baselines and demonstrating better transferability. We affirm that structural, temporal, and linguistic features contribute to GLOBS success and find that branching is associated with a greater number of conversation participants and tends to occur in earlier levels of the conversation tree. We publicly release GLOBS and our implementation of all baseline models to allow reproducibility and promote further research on this important task.
Preconditioned Neural Posterior Estimation for Likelihood-free Inference
Authors: Xiaoyu Wang, Ryan P. Kelly, David J. Warne, Christopher Drovandi
Date: 2024-04-21 00:00:00

Simulation based inference (SBI) methods enable the estimation of posterior distributions when the likelihood function is intractable, but where model simulation is feasible. Popular neural approaches to SBI are the neural posterior estimator (NPE) and its sequential version (SNPE). These methods can outperform statistical SBI approaches such as approximate Bayesian computation (ABC), particularly for relatively small numbers of model simulations. However, we show in this paper that the NPE methods are not guaranteed to be highly accurate, even on problems with low dimension. In such settings the posterior cannot be accurately trained over the prior predictive space, and even the sequential extension remains sub-optimal. To overcome this, we propose preconditioned NPE (PNPE) and its sequential version (PSNPE), which uses a short run of ABC to effectively eliminate regions of parameter space that produce large discrepancy between simulations and data and allow the posterior emulator to be more accurately trained. We present comprehensive empirical evidence that this melding of neural and statistical SBI methods improves performance over a range of examples, including a motivating example involving a complex agent-based model applied to real tumour growth data.
Calibration Error for Decision Making
Authors: Lunjia Hu, Yifan Wu
Date: 2024-04-21 00:00:00
Tasks: Decision Making

Calibration allows predictions to be reliably interpreted as probabilities by decision makers. We propose a decision-theoretic calibration error, the Calibration Decision Loss (CDL), defined as the maximum improvement in decision payoff obtained by calibrating the predictions, where the maximum is over all payoff-bounded decision tasks. Vanishing CDL guarantees the payoff loss from miscalibration vanishes simultaneously for all downstream decision tasks. We show separations between CDL and existing calibration error metrics, including the most well-studied metric Expected Calibration Error (ECE). Our main technical contribution is a new efficient algorithm for online calibration that achieves near-optimal $O(\frac{\log T}{\sqrt{T}})$ expected CDL, bypassing the $\Omega(T^{-0.472})$ lower bound for ECE by Qiao and Valiant (2021).
Accelerating the Generation of Molecular Conformations with Progressive Distillation of Equivariant Latent Diffusion Models
Authors: Romain Lacombe, Neal Vaidya
Date: 2024-04-21 00:00:00
Tasks: Drug Discovery

Recent advances in fast sampling methods for diffusion models have demonstrated significant potential to accelerate generation on image modalities. We apply these methods to 3-dimensional molecular conformations by building on the recently introduced GeoLDM equivariant latent diffusion model (Xu et al., 2023). We evaluate trade-offs between speed gains and quality loss, as measured by molecular conformation structural stability. We introduce Equivariant Latent Progressive Distillation, a fast sampling algorithm that preserves geometric equivariance and accelerates generation from latent diffusion models. Our experiments demonstrate up to 7.5x gains in sampling speed with limited degradation in molecular stability. These results suggest this accelerated sampling method has strong potential for high-throughput in silico molecular conformations screening in computational biochemistry, drug discovery, and life sciences applications.
Do "English" Named Entity Recognizers Work Well on Global Englishes?
Authors: Alexander Shan, John Bauer, Riley Carlson, Christopher Manning
Date: 2024-04-20 00:00:00
Tasks: named-entity-recognition, Named Entity Recognition, Named Entity Recognition (NER), NER

The vast majority of the popular English named entity recognition (NER) datasets contain American or British English data, despite the existence of many global varieties of English. As such, it is unclear whether they generalize for analyzing use of English globally. To test this, we build a newswire dataset, the Worldwide English NER Dataset, to analyze NER model performance on low-resource English variants from around the world. We test widely used NER toolkits and transformer models, including models using the pre-trained contextual models RoBERTa and ELECTRA, on three datasets: a commonly used British English newswire dataset, CoNLL 2003, a more American focused dataset OntoNotes, and our global dataset. All models trained on the CoNLL or OntoNotes datasets experienced significant performance drops-over 10 F1 in some cases-when tested on the Worldwide English dataset. Upon examination of region-specific errors, we observe the greatest performance drops for Oceania and Africa, while Asia and the Middle East had comparatively strong performance. Lastly, we find that a combined model trained on the Worldwide dataset and either CoNLL or OntoNotes lost only 1-2 F1 on both test sets.
Real-Time Safe Control of Neural Network Dynamic Models with Sound Approximation
Authors: Hanjiang Hu, Jianglin Lan, Changliu Liu
Date: 2024-04-20 00:00:00

Safe control of neural network dynamic models (NNDMs) is important to robotics and many applications. However, it remains challenging to compute an optimal safe control in real time for NNDM. To enable real-time computation, we propose to use a sound approximation of the NNDM in the control synthesis. In particular, we propose Bernstein over-approximated neural dynamics (BOND) based on the Bernstein polynomial over-approximation (BPO) of ReLU activation functions in NNDM. To mitigate the errors introduced by the approximation and to ensure persistent feasibility of the safe control problems, we synthesize a worst-case safety index using the most unsafe approximated state within the BPO relaxation of NNDM offline. For the online real-time optimization, we formulate the first-order Taylor approximation of the nonlinear worst-case safety constraint as an additional linear layer of NNDM with the l2 bounded bias term for the higher-order remainder. Comprehensive experiments with different neural dynamics and safety constraints show that with safety guaranteed, our NNDMs with sound approximation are 10-100 times faster than the safe control baseline that uses mixed integer programming (MIP), validating the effectiveness of the worst-case safety index and scalability of the proposed BOND in real-time large-scale settings. The code is available at https://github.com/intelligent-control-lab/BOND.
Machine Learning-Assisted Thermoelectric Cooling for On-Demand Multi-Hotspot Thermal Management
Authors: Jiajian Luo, Jaeho Lee
Date: 2024-04-20 00:00:00
Tasks: Management, Multi-Task Learning

Thermoelectric coolers (TECs) offer a promising solution for direct cooling of local hotspots and active thermal management in advanced electronic systems. However, TECs present significant trade-offs among spatial cooling, heating and power consumption. The optimization of TECs requires extensive simulations, which are impractical for managing actual systems with multiple hotspots under spatial and temporal variations. In this study, we present a novel machine learning-assisted optimization algorithm for thermoelectric coolers that can achieve global optimal temperature by individually controlling TEC units based on real-time multi-hotspot conditions across the entire domain. We train a convolutional neural network (CNN) with a combination of the Inception module and multi-task learning (MTL) approach to comprehend the coupled thermal-electrical physics underlying the system and attain accurate predictions for both temperature and power consumption with and without TECs. Due to the intricate interaction among passive thermal gradient, Peltier effect and Joule effect, a local optimal TEC control experiences spatial temperature trade-off which may not lead to a global optimal solution. To address this issue, we develop a backtracking-based optimization algorithm using the machine learning model to iterate all possible TEC assignments for attaining global optimal solutions. For any m by n matrix with NHS hotspots (n, m <= 10, 0<= NHS <= 20), our algorithm is capable of providing 52.4% peak temperature reduction and its corresponding TEC array control within an average of 1.64 seconds while iterating through tens of temperature predictions behind-the-scenes. This represents a speed increase of over three orders of magnitude compared to traditional FEM strategies which take approximately 27 minutes.
React-OT: Optimal Transport for Generating Transition State in Chemical Reactions
Authors: Chenru Duan, Guan-Horng Liu, Yuanqi Du, Tianrong Chen, Qiyuan Zhao, Haojun Jia, Carla P. Gomes, Evangelos A. Theodorou, Heather J. Kulik
Date: 2024-04-20 00:00:00

Transition states (TSs) are transient structures that are key in understanding reaction mechanisms and designing catalysts but challenging to be captured in experiments. Alternatively, many optimization algorithms have been developed to search for TSs computationally. Yet the cost of these algorithms driven by quantum chemistry methods (usually density functional theory) is still high, posing challenges for their applications in building large reaction networks for reaction exploration. Here we developed React-OT, an optimal transport approach for generating unique TS structures from reactants and products. React-OT generates highly accurate TS structures with a median structural root mean square deviation (RMSD) of 0.053{\AA} and median barrier height error of 1.06 kcal/mol requiring only 0.4 second per reaction. The RMSD and barrier height error is further improved by roughly 25\% through pretraining React-OT on a large reaction dataset obtained with a lower level of theory, GFN2-xTB. We envision that the remarkable accuracy and rapid inference of React-OT will be highly useful when integrated with the current high-throughput TS search workflow. This integration will facilitate the exploration of chemical reactions with unknown mechanisms.
PIPER: Primitive-Informed Preference-based Hierarchical Reinforcement Learning via Hindsight Relabeling
Authors: Utsav Singh, Wesley A. Suttle, Brian M. Sadler, Vinay P. Namboodiri, Amrit Singh Bedi
Date: 2024-04-20 00:00:00
Tasks: Hierarchical Reinforcement Learning, reinforcement-learning, Reinforcement Learning

In this work, we introduce PIPER: Primitive-Informed Preference-based Hierarchical reinforcement learning via Hindsight Relabeling, a novel approach that leverages preference-based learning to learn a reward model, and subsequently uses this reward model to relabel higher-level replay buffers. Since this reward is unaffected by lower primitive behavior, our relabeling-based approach is able to mitigate non-stationarity, which is common in existing hierarchical approaches, and demonstrates impressive performance across a range of challenging sparse-reward tasks. Since obtaining human feedback is typically impractical, we propose to replace the human-in-the-loop approach with our primitive-in-the-loop approach, which generates feedback using sparse rewards provided by the environment. Moreover, in order to prevent infeasible subgoal prediction and avoid degenerate solutions, we propose primitive-informed regularization that conditions higher-level policies to generate feasible subgoals for lower-level policies. We perform extensive experiments to show that PIPER mitigates non-stationarity in hierarchical reinforcement learning and achieves greater than 50$\%$ success rates in challenging, sparse-reward robotic environments, where most other baselines fail to achieve any significant progress.
Solution space and storage capacity of fully connected two-layer neural networks with generic activation functions
Authors: Sota Nishiyama, Masayuki Ohzeki
Date: 2024-04-20 00:00:00
Tasks: Binary Classification

The storage capacity of a binary classification model is the maximum number of random input-output pairs per parameter that the model can learn. It is one of the indicators of the expressive power of machine learning models and is important for comparing the performance of various models. In this study, we analyze the structure of the solution space and the storage capacity of fully connected two-layer neural networks with general activation functions using the replica method from statistical physics. Our results demonstrate that the storage capacity per parameter remains finite even with infinite width and that the weights of the network exhibit negative correlations, leading to a 'division of labor'. In addition, we find that increasing the dataset size triggers a phase transition at a certain transition point where the permutation symmetry of weights is broken, resulting in the solution space splitting into disjoint regions. We identify the dependence of this transition point and the storage capacity on the choice of activation function. These findings contribute to understanding the influence of activation functions and the number of parameters on the structure of the solution space, potentially offering insights for selecting appropriate architectures based on specific objectives.
Approximate Algorithms For $k$-Sparse Wasserstein Barycenter With Outliers
Authors: Qingyuan Yang, Hu Ding
Date: 2024-04-20 00:00:00
Tasks: Clustering

Wasserstein Barycenter (WB) is one of the most fundamental optimization problems in optimal transportation. Given a set of distributions, the goal of WB is to find a new distribution that minimizes the average Wasserstein distance to them. The problem becomes even harder if we restrict the solution to be ``$k$-sparse''. In this paper, we study the $k$-sparse WB problem in the presence of outliers, which is a more practical setting since real-world data often contains noise. Existing WB algorithms cannot be directly extended to handle the case with outliers, and thus it is urgently needed to develop some novel ideas. First, we investigate the relation between $k$-sparse WB with outliers and the clustering (with outliers) problems. In particular, we propose a clustering based LP method that yields constant approximation factor for the $k$-sparse WB with outliers problem. Further, we utilize the coreset technique to achieve the $(1+\epsilon)$-approximation factor for any $\epsilon>0$, if the dimensionality is not high. Finally, we conduct the experiments for our proposed algorithms and illustrate their efficiencies in practice.