pwc-archive/papers-with-abstracts huggingface dataset:
Impact of Domain Knowledge and Multi-Modality on Intelligent Molecular Property Prediction: A Systematic Survey
Authors: Taojie Kuang, PengFei Liu, Zhixiang Ren
Date: 2024-02-11 00:00:00
Tasks: Drug Discovery, Molecular Property Prediction, Prediction, Property Prediction, regression

The precise prediction of molecular properties is essential for advancements in drug development, particularly in virtual screening and compound optimization. The recent introduction of numerous deep learning-based methods has shown remarkable potential in enhancing molecular property prediction (MPP), especially improving accuracy and insights into molecular structures. Yet, two critical questions arise: does the integration of domain knowledge augment the accuracy of molecular property prediction and does employing multi-modal data fusion yield more precise results than unique data source methods? To explore these matters, we comprehensively review and quantitatively analyze recent deep learning methods based on various benchmarks. We discover that integrating molecular information significantly improves molecular property prediction (MPP) for both regression and classification tasks. Specifically, regression improvements, measured by reductions in root mean square error (RMSE), are up to 4.0%, while classification enhancements, measured by the area under the receiver operating characteristic curve (ROC-AUC), are up to 1.7%. We also discover that enriching 2D graphs with 1D SMILES boosts multi-modal learning performance for regression tasks by up to 9.1%, and augmenting 2D graphs with 3D information increases performance for classification tasks by up to 13.2%, with both enhancements measured using ROC-AUC. The two consolidated insights offer crucial guidance for future advancements in drug discovery.
Depth Separations in Neural Networks: Separating the Dimension from the Accuracy
Authors: Itay Safran, Daniel Reichman, Paul Valiant
Date: 2024-02-11 00:00:00

We prove an exponential size separation between depth 2 and depth 3 neural networks (with real inputs), when approximating a $\mathcal{O}(1)$-Lipschitz target function to constant accuracy, with respect to a distribution with support in the unit ball, under the mild assumption that the weights of the depth 2 network are exponentially bounded. This resolves an open problem posed in \citet{safran2019depth}, and proves that the curse of dimensionality manifests itself in depth 2 approximation, even in cases where the target function can be represented efficiently using a depth 3 network. Previously, lower bounds that were used to separate depth 2 from depth 3 networks required that at least one of the Lipschitz constant, target accuracy or (some measure of) the size of the domain of approximation scale \emph{polynomially} with the input dimension, whereas in our result these parameters are fixed to be \emph{constants} independent of the input dimension: our parameters are simultaneously optimal. Our lower bound holds for a wide variety of activation functions, and is based on a novel application of a worst- to average-case random self-reducibility argument, allowing us to leverage depth 2 threshold circuits lower bounds in a new domain.
Towards Generalized Inverse Reinforcement Learning
Authors: Chaosheng Dong, Yijia Wang
Date: 2024-02-11 00:00:00
Tasks: reinforcement-learning, Reinforcement Learning

This paper studies generalized inverse reinforcement learning (GIRL) in Markov decision processes (MDPs), that is, the problem of learning the basic components of an MDP given observed behavior (policy) that might not be optimal. These components include not only the reward function and transition probability matrices, but also the action space and state space that are not exactly known but are known to belong to given uncertainty sets. We address two key challenges in GIRL: first, the need to quantify the discrepancy between the observed policy and the underlying optimal policy; second, the difficulty of mathematically characterizing the underlying optimal policy when the basic components of an MDP are unobservable or partially observable. Then, we propose the mathematical formulation for GIRL and develop a fast heuristic algorithm. Numerical results on both finite and infinite state problems show the merit of our formulation and algorithm.
UVTM: Universal Vehicle Trajectory Modeling with ST Feature Domain Generation
Authors: Yan Lin, Jilin Hu, Shengnan Guo, Bin Yang, Christian S. Jensen, Youfang Lin, Huaiyu Wan
Date: 2024-02-11 00:00:00
Tasks: Trajectory Modeling, Trajectory Prediction, Trajectory Recovery, Travel Time Estimation

Vehicle movement is frequently captured in the form of GPS trajectories, i.e., sequences of timestamped GPS locations. Such data is widely used for various tasks such as travel-time estimation, trajectory recovery, and trajectory prediction. A universal vehicle trajectory model could be applied to different tasks, removing the need to maintain multiple specialized models, thereby reducing computational and storage costs. However, creating such a model is challenging when the integrity of trajectory features is compromised, i.e., in scenarios where only partial features are available or the trajectories are sparse. To address these challenges, we propose the Universal Vehicle Trajectory Model (UVTM), which can effectively adapt to different tasks without excessive retraining. UVTM incorporates two specialized designs. First, it divides trajectory features into three distinct domains. Each domain can be masked and generated independently to accommodate tasks with only partially available features. Second, UVTM is pre-trained by reconstructing dense, feature-complete trajectories from sparse, feature-incomplete counterparts, enabling strong performance even when the integrity of trajectory features is compromised. Experiments involving four representative trajectory-related tasks on three real-world vehicle trajectory datasets provide insight into the performance of UVTM and offer evidence that it is capable of meeting its objectives.
Rethinking Graph Masked Autoencoders through Alignment and Uniformity
Authors: Xiang Tao, Qiang Liu, Shu Wu, Liang Wang
Date: 2024-02-11 00:00:00
Tasks: Contrastive Learning, Self-Supervised Learning

Self-supervised learning on graphs can be bifurcated into contrastive and generative methods. Contrastive methods, also known as graph contrastive learning (GCL), have dominated graph self-supervised learning in the past few years, but the recent advent of graph masked autoencoder (GraphMAE) rekindles the momentum behind generative methods. Despite the empirical success of GraphMAE, there is still a dearth of theoretical understanding regarding its efficacy. Moreover, while both generative and contrastive methods have been shown to be effective, their connections and differences have yet to be thoroughly investigated. Therefore, we theoretically build a bridge between GraphMAE and GCL, and prove that the node-level reconstruction objective in GraphMAE implicitly performs context-level GCL. Based on our theoretical analysis, we further identify the limitations of the GraphMAE from the perspectives of alignment and uniformity, which have been considered as two key properties of high-quality representations in GCL. We point out that GraphMAE's alignment performance is restricted by the masking strategy, and the uniformity is not strictly guaranteed. To remedy the aforementioned limitations, we propose an Alignment-Uniformity enhanced Graph Masked AutoEncoder, named AUG-MAE. Specifically, we propose an easy-to-hard adversarial masking strategy to provide hard-to-align samples, which improves the alignment performance. Meanwhile, we introduce an explicit uniformity regularizer to ensure the uniformity of the learned representations. Experimental results on benchmark datasets demonstrate the superiority of our model over existing state-of-the-art methods.
Towards Fast Stochastic Sampling in Diffusion Generative Models
Authors: Kushagra Pandey, Maja Rudolph, Stephan Mandt
Date: 2024-02-11 00:00:00

Diffusion models suffer from slow sample generation at inference time. Despite recent efforts, improving the sampling efficiency of stochastic samplers for diffusion models remains a promising direction. We propose Splitting Integrators for fast stochastic sampling in pre-trained diffusion models in augmented spaces. Commonly used in molecular dynamics, splitting-based integrators attempt to improve sampling efficiency by cleverly alternating between numerical updates involving the data, auxiliary, or noise variables. However, we show that a naive application of splitting integrators is sub-optimal for fast sampling. Consequently, we propose several principled modifications to naive splitting samplers for improving sampling efficiency and denote the resulting samplers as Reduced Splitting Integrators. In the context of Phase Space Langevin Diffusion (PSLD) [Pandey \& Mandt, 2023] on CIFAR-10, our stochastic sampler achieves an FID score of 2.36 in only 100 network function evaluations (NFE) as compared to 2.63 for the best baselines.
More Benefits of Being Distributional: Second-Order Bounds for Reinforcement Learning
Authors: Kaiwen Wang, Owen Oertell, Alekh Agarwal, Nathan Kallus, Wen Sun
Date: 2024-02-11 00:00:00
Tasks: Distributional Reinforcement Learning, Multi-Armed Bandits, Offline RL

In this paper, we prove that Distributional Reinforcement Learning (DistRL), which learns the return distribution, can obtain second-order bounds in both online and offline RL in general settings with function approximation. Second-order bounds are instance-dependent bounds that scale with the variance of return, which we prove are tighter than the previously known small-loss bounds of distributional RL. To the best of our knowledge, our results are the first second-order bounds for low-rank MDPs and for offline RL. When specializing to contextual bandits (one-step RL problem), we show that a distributional learning based optimism algorithm achieves a second-order worst-case regret bound, and a second-order gap dependent bound, simultaneously. We also empirically demonstrate the benefit of DistRL in contextual bandits on real-world datasets. We highlight that our analysis with DistRL is relatively simple, follows the general framework of optimism in the face of uncertainty and does not require weighted regression. Our results suggest that DistRL is a promising framework for obtaining second-order bounds in general RL settings, thus further reinforcing the benefits of DistRL.
Parameter Symmetry and Noise Equilibrium of Stochastic Gradient Descent
Authors: Liu Ziyin, Mingze Wang, Hongchao Li, Lei Wu
Date: 2024-02-11 00:00:00

Symmetries are prevalent in deep learning and can significantly influence the learning dynamics of neural networks. In this paper, we examine how exponential symmetries -- a broad subclass of continuous symmetries present in the model architecture or loss function -- interplay with stochastic gradient descent (SGD). We first prove that gradient noise creates a systematic motion (a ``Noether flow") of the parameters $\theta$ along the degenerate direction to a unique initialization-independent fixed point $\theta^*$. These points are referred to as the {\it noise equilibria} because, at these points, noise contributions from different directions are balanced and aligned. Then, we show that the balance and alignment of gradient noise can serve as a novel alternative mechanism for explaining important phenomena such as progressive sharpening/flattening and representation formation within neural networks and have practical implications for understanding techniques like representation normalization and warmup.
Improving LSH via Tensorized Random Projection
Authors: Bhisham Dev Verma, Rameshwar Pratap
Date: 2024-02-11 00:00:00

Locality sensitive hashing (LSH) is a fundamental algorithmic toolkit used by data scientists for approximate nearest neighbour search problems that have been used extensively in many large scale data processing applications such as near duplicate detection, nearest neighbour search, clustering, etc. In this work, we aim to propose faster and space efficient locality sensitive hash functions for Euclidean distance and cosine similarity for tensor data. Typically, the naive approach for obtaining LSH for tensor data involves first reshaping the tensor into vectors, followed by applying existing LSH methods for vector data $E2LSH$ and $SRP$. However, this approach becomes impractical for higher order tensors because the size of the reshaped vector becomes exponential in the order of the tensor. Consequently, the size of LSH parameters increases exponentially. To address this problem, we suggest two methods for LSH for Euclidean distance and cosine similarity, namely $CP-E2LSH$, $TT-E2LSH$, and $CP-SRP$, $TT-SRP$, respectively, building on $CP$ and tensor train $(TT)$ decompositions techniques. Our approaches are space efficient and can be efficiently applied to low rank $CP$ or $TT$ tensors. We provide a rigorous theoretical analysis of our proposal on their correctness and efficacy.
Divide and Conquer: Provably Unveiling the Pareto Front with Multi-Objective Reinforcement Learning
Authors: Willem Röpke, Mathieu Reymond, Patrick Mannion, Diederik M. Roijers, Ann Nowé, Roxana Rădulescu
Date: 2024-02-11 00:00:00
Tasks: Multi-Objective Reinforcement Learning, reinforcement-learning, Reinforcement Learning

An important challenge in multi-objective reinforcement learning is obtaining a Pareto front of policies to attain optimal performance under different preferences. We introduce Iterated Pareto Referent Optimisation (IPRO), which decomposes finding the Pareto front into a sequence of constrained single-objective problems. This enables us to guarantee convergence while providing an upper bound on the distance to undiscovered Pareto optimal solutions at each step. We evaluate IPRO using utility-based metrics and its hypervolume and find that it matches or outperforms methods that require additional assumptions. By leveraging problem-specific single-objective solvers, our approach also holds promise for applications beyond multi-objective reinforcement learning, such as planning and pathfinding.
PASOA- PArticle baSed Bayesian Optimal Adaptive design
Authors: Jacopo Iollo, Christophe Heinkelé, Pierre Alliez, Florence Forbes
Date: 2024-02-11 00:00:00
Tasks: Experimental Design, Stochastic Optimization

We propose a new procedure named PASOA, for Bayesian experimental design, that performs sequential design optimization by simultaneously providing accurate estimates of successive posterior distributions for parameter inference. The sequential design process is carried out via a contrastive estimation principle, using stochastic optimization and Sequential Monte Carlo (SMC) samplers to maximise the Expected Information Gain (EIG). As larger information gains are obtained for larger distances between successive posterior distributions, this EIG objective may worsen classical SMC performance. To handle this issue, tempering is proposed to have both a large information gain and an accurate SMC sampling, that we show is crucial for performance. This novel combination of stochastic optimization and tempered SMC allows to jointly handle design optimization and parameter inference. We provide a proof that the obtained optimal design estimators benefit from some consistency property. Numerical experiments confirm the potential of the approach, which outperforms other recent existing procedures.
Latent Space Translation via Semantic Alignment
Authors: Valentino Maiorca, Luca Moschella, Antonio Norelli, Marco Fumero, Francesco Locatello, Emanuele Rodolà
Date: 2023-11-01 00:00:00
Proceeding: NeurIPS 2023 11
Tasks: Translation

While different neural models often exhibit latent spaces that are alike when exposed to semantically related data, this intrinsic similarity is not always immediately discernible. Towards a better understanding of this phenomenon, our work shows how representations learned from these neural modules can be translated between different pre-trained networks via simpler transformations than previously thought. An advantage of this approach is the ability to estimate these transformations using standard, well-understood algebraic procedures that have closed-form solutions. Our method directly estimates a transformation between two given latent spaces, thereby enabling effective stitching of encoders and decoders without additional training. We extensively validate the adaptability of this translation procedure in different experimental settings: across various trainings, domains, architectures (e.g., ResNet, CNN, ViT), and in multiple downstream tasks (classification, reconstruction). Notably, we show how it is possible to zero-shot stitch text encoders and vision decoders, or vice-versa, yielding surprisingly good classification performance in this multimodal setting.
Effort and Size Estimation in Software Projects with Large Language Model-based Intelligent Interfaces
Authors: Claudionor N. Coelho Jr, Hanchen Xiong, Tushar Karayil, Sree Koratala, Rex Shang, Jacob Bollinger, Mohamed Shabar, Syam Nair
Date: 2024-02-11 00:00:00
Tasks: Language Modeling, Language Modelling, Large Language Model

The advancement of Large Language Models (LLM) has also resulted in an equivalent proliferation in its applications. Software design, being one, has gained tremendous benefits in using LLMs as an interface component that extends fixed user stories. However, inclusion of LLM-based AI agents in software design often poses unexpected challenges, especially in the estimation of development efforts. Through the example of UI-based user stories, we provide a comparison against traditional methods and propose a new way to enhance specifications of natural language-based questions that allows for the estimation of development effort by taking into account data sources, interfaces and algorithms.
A hybrid iterative method based on MIONet for PDEs: Theory and numerical examples
Authors: Jun Hu, Pengzhan Jin
Date: 2024-02-11 00:00:00

We propose a hybrid iterative method based on MIONet for PDEs, which combines the traditional numerical iterative solver and the recent powerful machine learning method of neural operator, and further systematically analyze its theoretical properties, including the convergence condition, the spectral behavior, as well as the convergence rate, in terms of the errors of the discretization and the model inference. We show the theoretical results for the frequently-used smoothers, i.e. Richardson (damped Jacobi) and Gauss-Seidel. We give an upper bound of the convergence rate of the hybrid method w.r.t. the model correction period, which indicates a minimum point to make the hybrid iteration converge fastest. Several numerical examples including the hybrid Richardson (Gauss-Seidel) iteration for the 1-d (2-d) Poisson equation are presented to verify our theoretical results, and also reflect an excellent acceleration effect. As a meshless acceleration method, it is provided with enormous potentials for practice applications.
Towards Robust Car Following Dynamics Modeling via Blackbox Models: Methodology, Analysis, and Recommendations
Authors: Muhammad Bilal Shahid, Cody Fleming
Date: 2024-02-11 00:00:00

The selection of the target variable is important while learning parameters of the classical car following models like GIPPS, IDM, etc. There is a vast body of literature on which target variable is optimal for classical car following models, but there is no study that empirically evaluates the selection of optimal target variables for black-box models, such as LSTM, etc. The black-box models, like LSTM and Gaussian Process (GP) are increasingly being used to model car following behavior without wise selection of target variables. The current work tests different target variables, like acceleration, velocity, and headway, for three black-box models, i.e., GP, LSTM, and Kernel Ridge Regression. These models have different objective functions and work in different vector spaces, e.g., GP works in function space, and LSTM works in parameter space. The experiments show that the optimal target variable recommendations for black-box models differ from classical car following models depending on the objective function and the vector space. It is worth mentioning that models and datasets used during evaluation are diverse in nature: the datasets contained both automated and human-driven vehicle trajectories; the black-box models belong to both parametric and non-parametric classes of models. This diversity is important during the analysis of variance, wherein we try to find the interaction between datasets, models, and target variables. It is shown that the models and target variables interact and recommended target variables don't depend on the dataset under consideration.
Resampling methods for private statistical inference
Authors: Karan Chadha, John Duchi, Rohith Kuditipudi
Date: 2024-02-11 00:00:00

We consider the task of constructing confidence intervals with differential privacy. We propose two private variants of the non-parametric bootstrap, which privately compute the median of the results of multiple "little" bootstraps run on partitions of the data and give asymptotic bounds on the coverage error of the resulting confidence intervals. For a fixed differential privacy parameter $\epsilon$, our methods enjoy the same error rates as that of the non-private bootstrap to within logarithmic factors in the sample size $n$. We empirically validate the performance of our methods for mean estimation, median estimation, and logistic regression with both real and synthetic data. Our methods achieve similar coverage accuracy to existing methods (and non-private baselines) while providing notably shorter ($\gtrsim 10$ times) confidence intervals than previous approaches.
Towards Quantifying the Preconditioning Effect of Adam
Authors: Rudrajit Das, Naman Agarwal, Sujay Sanghavi, Inderjit S. Dhillon
Date: 2024-02-11 00:00:00

There is a notable dearth of results characterizing the preconditioning effect of Adam and showing how it may alleviate the curse of ill-conditioning -- an issue plaguing gradient descent (GD). In this work, we perform a detailed analysis of Adam's preconditioning effect for quadratic functions and quantify to what extent Adam can mitigate the dependence on the condition number of the Hessian. Our key finding is that Adam can suffer less from the condition number but at the expense of suffering a dimension-dependent quantity. Specifically, for a $d$-dimensional quadratic with a diagonal Hessian having condition number $\kappa$, we show that the effective condition number-like quantity controlling the iteration complexity of Adam without momentum is $\mathcal{O}(\min(d, \kappa))$. For a diagonally dominant Hessian, we obtain a bound of $\mathcal{O}(\min(d \sqrt{d \kappa}, \kappa))$ for the corresponding quantity. Thus, when $d < \mathcal{O}(\kappa^p)$ where $p = 1$ for a diagonal Hessian and $p = 1/3$ for a diagonally dominant Hessian, Adam can outperform GD (which has an $\mathcal{O}(\kappa)$ dependence). On the negative side, our results suggest that Adam can be worse than GD for a sufficiently non-diagonal Hessian even if $d \ll \mathcal{O}(\kappa^{1/3})$; we corroborate this with empirical evidence. Finally, we extend our analysis to functions satisfying per-coordinate Lipschitz smoothness and a modified version of the Polyak-\L ojasiewicz condition.