pwc-archive/papers-with-abstracts huggingface dataset:
Southern Ocean Dynamics Under Climate Change: New Knowledge Through Physics-Guided Machine Learning
Authors: William Yik, Maike Sonnewald, Mariana C. A. Clare, Redouane Lguensat
Date: 2023-10-21 00:00:00
Tasks: Uncertainty Quantification

Complex ocean systems such as the Antarctic Circumpolar Current play key roles in the climate, and current models predict shifts in their strength and area under climate change. However, the physical processes underlying these changes are not well understood, in part due to the difficulty of characterizing and tracking changes in ocean physics in complex models. Using the Antarctic Circumpolar Current as a case study, we extend the method Tracking global Heating with Ocean Regimes (THOR) to a mesoscale eddy permitting climate model and identify regions of the ocean characterized by similar physics, called dynamical regimes, using readily accessible fields from climate models. To this end, we cluster grid cells into dynamical regimes and train an ensemble of neural networks, allowing uncertainty quantification, to predict these regimes and track them under climate change. Finally, we leverage this new knowledge to elucidate the dynamical drivers of the identified regime shifts as noted by the neural network using the 'explainability' methods SHAP and Layer-wise Relevance Propagation. A region undergoing a profound shift is where the Antarctic Circumpolar Current intersects the Pacific-Antarctic Ridge, an area important for carbon draw-down and fisheries. In this region, THOR specifically reveals a shift in dynamical regime under climate change driven by changes in wind stress and interactions with bathymetry. Using this knowledge to guide further exploration, we find that as the Antarctic Circumpolar Current shifts north under intensifying wind stress, the dominant dynamical role of bathymetry weakens and the flow intensifies.
Pre-Training on Large-Scale Generated Docking Conformations with HelixDock to Unlock the Potential of Protein-ligand Structure Prediction Models
Authors: Lihang Liu, Shanzhuo Zhang, Donglong He, Xianbin Ye, Jingbo Zhou, Xiaonan Zhang, Yaoyao Jiang, Weiming Diao, Hang Yin, Hua Chai, Fan Wang, Jingzhou He, Liang Zheng, Yonghui Li, Xiaomin Fang
Date: 2023-10-21 00:00:00
Tasks: CPU, Drug Discovery, Molecular Docking, Prediction

Protein-ligand structure prediction is an essential task in drug discovery, predicting the binding interactions between small molecules (ligands) and target proteins (receptors). Recent advances have incorporated deep learning techniques to improve the accuracy of protein-ligand structure prediction. Nevertheless, the experimental validation of docking conformations remains costly, it raises concerns regarding the generalizability of these deep learning-based methods due to the limited training data. In this work, we show that by pre-training on a large-scale docking conformation generated by traditional physics-based docking tools and then fine-tuning with a limited set of experimentally validated receptor-ligand complexes, we can obtain a protein-ligand structure prediction model with outstanding performance. Specifically, this process involved the generation of 100 million docking conformations for protein-ligand pairings, an endeavor consuming roughly 1 million CPU core days. The proposed model, HelixDock, aims to acquire the physical knowledge encapsulated by the physics-based docking tools during the pre-training phase. HelixDock has been rigorously benchmarked against both physics-based and deep learning-based baselines, demonstrating its exceptional precision and robust transferability in predicting binding confirmation. In addition, our investigation reveals the scaling laws governing pre-trained protein-ligand structure prediction models, indicating a consistent enhancement in performance with increases in model parameters and the volume of pre-training data. Moreover, we applied HelixDock to several drug discovery-related tasks to validate its practical utility. HelixDock demonstrates outstanding capabilities on both cross-docking and structure-based virtual screening benchmarks.
Towards Hyperparameter-Agnostic DNN Training via Dynamical System Insights
Authors: Carmel Fiscko, Aayushya Agarwal, Yihan Ruan, Soummya Kar, Larry Pileggi, Bruno Sinopoli
Date: 2023-10-21 00:00:00
Tasks: Numerical Integration

We present a stochastic first-order optimization method specialized for deep neural networks (DNNs), ECCO-DNN. This method models the optimization variable trajectory as a dynamical system and develops a discretization algorithm that adaptively selects step sizes based on the trajectory's shape. This provides two key insights: designing the dynamical system for fast continuous-time convergence and developing a time-stepping algorithm to adaptively select step sizes based on principles of numerical integration and neural network structure. The result is an optimizer with performance that is insensitive to hyperparameter variations and that achieves comparable performance to state-of-the-art optimizers including ADAM, SGD, RMSProp, and AdaGrad. We demonstrate this in training DNN models and datasets, including CIFAR-10 and CIFAR-100 using ECCO-DNN and find that ECCO-DNN's single hyperparameter can be changed by three orders of magnitude without affecting the trained models' accuracies. ECCO-DNN's insensitivity reduces the data and computation needed for hyperparameter tuning, making it advantageous for rapid prototyping and for applications with new datasets. To validate the efficacy of our proposed optimizer, we train an LSTM architecture on a household power consumption dataset with ECCO-DNN and achieve an optimal mean-square-error without tuning hyperparameters.
Masked Hard-Attention Transformers Recognize Exactly the Star-Free Languages
Authors: Andy Yang, David Chiang, Dana Angluin
Date: 2023-10-21 00:00:00
Tasks: Hard Attention, Position

The expressive power of transformers over inputs of unbounded size can be studied through their ability to recognize classes of formal languages. In this paper, we establish exact characterizations of transformers with hard attention (in which all attention is focused on exactly one position) and attention masking (in which each position only attends to positions on one side). With strict masking (each position cannot attend to itself) and without position embeddings, these transformers are expressively equivalent to linear temporal logic (LTL), which defines exactly the star-free languages. A key technique is the use of Boolean RASP as a convenient intermediate language between transformers and LTL. We then take numerous results known for LTL and apply them to transformers, showing how position embeddings, strict masking, and depth all increase expressive power.
RTSUM: Relation Triple-based Interpretable Summarization with Multi-level Salience Visualization
Authors: Seonglae Cho, Yonggi Cho, HoonJae Lee, Myungha Jang, Jinyoung Yeo, Dongha Lee
Date: 2023-10-21 00:00:00
Tasks: Language Modeling, Language Modelling, Relation

In this paper, we present RTSUM, an unsupervised summarization framework that utilizes relation triples as the basic unit for summarization. Given an input document, RTSUM first selects salient relation triples via multi-level salience scoring and then generates a concise summary from the selected relation triples by using a text-to-text language model. On the basis of RTSUM, we also develop a web demo for an interpretable summarizing tool, providing fine-grained interpretations with the output summary. With support for customization options, our tool visualizes the salience for textual units at three distinct levels: sentences, relation triples, and phrases. The codes,are publicly available.
Specify Robust Causal Representation from Mixed Observations
Authors: Mengyue Yang, Xinyu Cai, Furui Liu, Weinan Zhang, Jun Wang
Date: 2023-10-21 00:00:00

Learning representations purely from observations concerns the problem of learning a low-dimensional, compact representation which is beneficial to prediction models. Under the hypothesis that the intrinsic latent factors follow some casual generative models, we argue that by learning a causal representation, which is the minimal sufficient causes of the whole system, we can improve the robustness and generalization performance of machine learning models. In this paper, we develop a learning method to learn such representation from observational data by regularizing the learning procedure with mutual information measures, according to the hypothetical factored causal graph. We theoretically and empirically show that the models trained with the learned causal representations are more robust under adversarial attacks and distribution shifts compared with baselines. The supplementary materials are available at https://github.com/ymy $4323460 / \mathrm{CaRI} /$.
Towards a General Framework for Continual Learning with Pre-training
Authors: Liyuan Wang, Jingyi Xie, Xingxing Zhang, Hang Su, Jun Zhu
Date: 2023-10-21 00:00:00
Tasks: Continual Learning, parameter-efficient fine-tuning

In this work, we present a general framework for continual learning of sequentially arrived tasks with the use of pre-training, which has emerged as a promising direction for artificial intelligence systems to accommodate real-world dynamics. From a theoretical perspective, we decompose its objective into three hierarchical components, including within-task prediction, task-identity inference, and task-adaptive prediction. Then we propose an innovative approach to explicitly optimize these components with parameter-efficient fine-tuning (PEFT) techniques and representation statistics. We empirically demonstrate the superiority and generality of our approach in downstream continual learning, and further explore the applicability of PEFT techniques in upstream continual learning. We also discuss the biological basis of the proposed framework with recent advances in neuroscience.
Nonlinear Filtering with Brenier Optimal Transport Maps
Authors: Mohammad Al-jarrah, Niyizhen Jin, Bamdad Hosseini, Amirhossein Taghvaei
Date: 2023-10-21 00:00:00
Tasks: Stochastic Optimization

This paper is concerned with the problem of nonlinear filtering, i.e., computing the conditional distribution of the state of a stochastic dynamical system given a history of noisy partial observations. Conventional sequential importance resampling (SIR) particle filters suffer from fundamental limitations, in scenarios involving degenerate likelihoods or high-dimensional states, due to the weight degeneracy issue. In this paper, we explore an alternative method, which is based on estimating the Brenier optimal transport (OT) map from the current prior distribution of the state to the posterior distribution at the next time step. Unlike SIR particle filters, the OT formulation does not require the analytical form of the likelihood. Moreover, it allows us to harness the approximation power of neural networks to model complex and multi-modal distributions and employ stochastic optimization algorithms to enhance scalability. Extensive numerical experiments are presented that compare the OT method to the SIR particle filter and the ensemble Kalman filter, evaluating the performance in terms of sample efficiency, high-dimensional scalability, and the ability to capture complex and multi-modal distributions.
Distributionally Robust Optimization with Bias and Variance Reduction
Authors: Ronak Mehta, Vincent Roulet, Krishna Pillutla, Zaid Harchaoui
Date: 2023-10-21 00:00:00
Tasks: Fairness

We consider the distributionally robust optimization (DRO) problem with spectral risk-based uncertainty set and $f$-divergence penalty. This formulation includes common risk-sensitive learning objectives such as regularized condition value-at-risk (CVaR) and average top-$k$ loss. We present Prospect, a stochastic gradient-based algorithm that only requires tuning a single learning rate hyperparameter, and prove that it enjoys linear convergence for smooth regularized losses. This contrasts with previous algorithms that either require tuning multiple hyperparameters or potentially fail to converge due to biased gradient estimates or inadequate regularization. Empirically, we show that Prospect can converge 2-3$\times$ faster than baselines such as stochastic gradient and stochastic saddle-point methods on distribution shift and fairness benchmarks spanning tabular, vision, and language domains.
Competitive Advantage Attacks to Decentralized Federated Learning
Authors: Yuqi Jia, Minghong Fang, Neil Zhenqiang Gong
Date: 2023-10-20 00:00:00
Tasks: Federated Learning

Decentralized federated learning (DFL) enables clients (e.g., hospitals and banks) to jointly train machine learning models without a central orchestration server. In each global training round, each client trains a local model on its own training data and then they exchange local models for aggregation. In this work, we propose SelfishAttack, a new family of attacks to DFL. In SelfishAttack, a set of selfish clients aim to achieve competitive advantages over the remaining non-selfish ones, i.e., the final learnt local models of the selfish clients are more accurate than those of the non-selfish ones. Towards this goal, the selfish clients send carefully crafted local models to each remaining non-selfish one in each global training round. We formulate finding such local models as an optimization problem and propose methods to solve it when DFL uses different aggregation rules. Theoretically, we show that our methods find the optimal solutions to the optimization problem. Empirically, we show that SelfishAttack successfully increases the accuracy gap (i.e., competitive advantage) between the final learnt local models of selfish clients and those of non-selfish ones. Moreover, SelfishAttack achieves larger accuracy gaps than poisoning attacks when extended to increase competitive advantages.
Exponential weight averaging as damped harmonic motion
Authors: Jonathan Patsenker, Henry Li, Yuval Kluger
Date: 2023-10-20 00:00:00

The exponential moving average (EMA) is a commonly used statistic for providing stable estimates of stochastic quantities in deep learning optimization. Recently, EMA has seen considerable use in generative models, where it is computed with respect to the model weights, and significantly improves the stability of the inference model during and after training. While the practice of weight averaging at the end of training is well-studied and known to improve estimates of local optima, the benefits of EMA over the course of training is less understood. In this paper, we derive an explicit connection between EMA and a damped harmonic system between two particles, where one particle (the EMA weights) is drawn to the other (the model weights) via an idealized zero-length spring. We then leverage this physical analogy to analyze the effectiveness of EMA, and propose an improved training algorithm, which we call BELAY. Finally, we demonstrate theoretically and empirically several advantages enjoyed by BELAY over standard EMA.
Gradual Domain Adaptation: Theory and Algorithms
Authors: Yifei He, Haoxiang Wang, Bo Li, Han Zhao
Date: 2023-10-20 00:00:00
Tasks: Domain Adaptation, Unsupervised Domain Adaptation

Unsupervised domain adaptation (UDA) adapts a model from a labeled source domain to an unlabeled target domain in a one-off way. Though widely applied, UDA faces a great challenge whenever the distribution shift between the source and the target is large. Gradual domain adaptation (GDA) mitigates this limitation by using intermediate domains to gradually adapt from the source to the target domain. In this work, we first theoretically analyze gradual self-training, a popular GDA algorithm, and provide a significantly improved generalization bound compared with Kumar et al. (2020). Our theoretical analysis leads to an interesting insight: to minimize the generalization error on the target domain, the sequence of intermediate domains should be placed uniformly along the Wasserstein geodesic between the source and target domains. The insight is particularly useful under the situation where intermediate domains are missing or scarce, which is often the case in real-world applications. Based on the insight, we propose $\textbf{G}$enerative Gradual D$\textbf{O}$main $\textbf{A}$daptation with Optimal $\textbf{T}$ransport (GOAT), an algorithmic framework that can generate intermediate domains in a data-dependent way. More concretely, we first generate intermediate domains along the Wasserstein geodesic between two given consecutive domains in a feature space, then apply gradual self-training to adapt the source-trained classifier to the target along the sequence of intermediate domains. Empirically, we demonstrate that our GOAT framework can improve the performance of standard GDA when the given intermediate domains are scarce, significantly broadening the real-world application scenarios of GDA. Our code is available at https://github.com/uiuctml/GOAT.
Spectral-Aware Augmentation for Enhanced Graph Representation Learning
Authors: Kaiqi Yang, Haoyu Han, Wei Jin, Hui Liu
Date: 2023-10-20 00:00:00
Tasks: Contrastive Learning, Graph Representation Learning, Representation Learning

Graph Contrastive Learning (GCL) has demonstrated remarkable effectiveness in learning representations on graphs in recent years. To generate ideal augmentation views, the augmentation generation methods should preserve essential information while discarding less relevant details for downstream tasks. However, current augmentation methods usually involve random topology corruption in the spatial domain, which fails to adequately address information spread across different frequencies in the spectral domain. Our preliminary study highlights this issue, demonstrating that spatial random perturbations impact all frequency bands almost uniformly. Given that task-relevant information typically resides in specific spectral regions that vary across graphs, this one-size-fits-all approach can pose challenges. We argue that indiscriminate spatial random perturbation might unintentionally weaken task-relevant information, reducing its effectiveness. To tackle this challenge, we propose applying perturbations selectively, focusing on information specific to different frequencies across diverse graphs. In this paper, we present GASSER, a model that applies tailored perturbations to specific frequencies of graph structures in the spectral domain, guided by spectral hints. Through extensive experimentation and theoretical analysis, we demonstrate that the augmentation views generated by GASSER are adaptive, controllable, and intuitively aligned with the homophily ratios and spectrum of graph structures.
Fast hyperboloid decision tree algorithms
Authors: Philippe Chlenski, Ethan Turok, Antonio Moretti, Itsik Pe'er
Date: 2023-10-20 00:00:00
Tasks: Benchmarking, Riemannian optimization

Hyperbolic geometry is gaining traction in machine learning for its effectiveness at capturing hierarchical structures in real-world data. Hyperbolic spaces, where neighborhoods grow exponentially, offer substantial advantages and consistently deliver state-of-the-art results across diverse applications. However, hyperbolic classifiers often grapple with computational challenges. Methods reliant on Riemannian optimization frequently exhibit sluggishness, stemming from the increased computational demands of operations on Riemannian manifolds. In response to these challenges, we present hyperDT, a novel extension of decision tree algorithms into hyperbolic space. Crucially, hyperDT eliminates the need for computationally intensive Riemannian optimization, numerically unstable exponential and logarithmic maps, or pairwise comparisons between points by leveraging inner products to adapt Euclidean decision tree algorithms to hyperbolic space. Our approach is conceptually straightforward and maintains constant-time decision complexity while mitigating the scalability issues inherent in high-dimensional Euclidean spaces. Building upon hyperDT we introduce hyperRF, a hyperbolic random forest model. Extensive benchmarking across diverse datasets underscores the superior performance of these models, providing a swift, precise, accurate, and user-friendly toolkit for hyperbolic data analysis.
Foundation Model's Embedded Representations May Detect Distribution Shift
Authors: Max Vargas, Adam Tsou, Andrew Engel, Tony Chiang
Date: 2023-10-20 00:00:00
Tasks: Sentiment Analysis, Sentiment Classification, Transfer Learning

Sampling biases can cause distribution shifts between train and test datasets for supervised learning tasks, obscuring our ability to understand the generalization capacity of a model. This is especially important considering the wide adoption of pre-trained foundational neural networks -- whose behavior remains poorly understood -- for transfer learning (TL) tasks. We present a case study for TL on the Sentiment140 dataset and show that many pre-trained foundation models encode different representations of Sentiment140's manually curated test set $M$ from the automatically labeled training set $P$, confirming that a distribution shift has occurred. We argue training on $P$ and measuring performance on $M$ is a biased measure of generalization. Experiments on pre-trained GPT-2 show that the features learnable from $P$ do not improve (and in fact hamper) performance on $M$. Linear probes on pre-trained GPT-2's representations are robust and may even outperform overall fine-tuning, implying a fundamental importance for discerning distribution shift in train/test splits for model interpretation.
Universal Representation of Permutation-Invariant Functions on Vectors and Tensors
Authors: Puoya Tabaghi, Yusu Wang
Date: 2023-10-20 00:00:00

A main object of our study is multiset functions -- that is, permutation-invariant functions over inputs of varying sizes. Deep Sets, proposed by \cite{zaheer2017deep}, provides a \emph{universal representation} for continuous multiset functions on scalars via a sum-decomposable model. Restricting the domain of the functions to finite multisets of $D$-dimensional vectors, Deep Sets also provides a \emph{universal approximation} that requires a latent space dimension of $O(N^D)$ -- where $N$ is an upper bound on the size of input multisets. In this paper, we strengthen this result by proving that universal representation is guaranteed for continuous and discontinuous multiset functions though a latent space dimension of $O(N^D)$. We then introduce \emph{identifiable} multisets for which we can uniquely label their elements using an identifier function, namely, finite-precision vectors are identifiable. Using our analysis on identifiable multisets, we prove that a sum-decomposable model for general continuous multiset functions only requires a latent dimension of $2DN$. We further show that both encoder and decoder functions of the model are continuous -- our main contribution to the existing work which lack such a guarantee. Also this provides a significant improvement over the aforementioned $O(N^D)$ bound which was derived for universal representation of continuous and discontinuous multiset functions. We then extend our results and provide special sum-decomposition structures to universally represent permutation-invariant tensor functions on identifiable tensors. These families of sum-decomposition models enables us to design deep network architectures and deploy them on a variety of learning tasks on sequences, images, and graphs.