nils-herrmann/clean_scirepeval huggingface dataset:
Raw Nav-merge Seismic Data to Subsurface Properties with MLP based Multi-Modal Information Unscrambler
Authors: Aditya Desai, Zhaozhuo Xu, Menal Gupta, Anu Chandran, Antoine Vial-Aussavy, Anshumali Shrivastava

Traditional seismic inversion (SI) maps the hundreds of terabytes of raw-field data to subsurface properties in gigabytes.  This inversion process is expensive, requiring over a year of human and computational effort. Recently, data-driven approaches equipped with Deep learning (DL) are envisioned to improve SI efficiency.  However, these improvements are restricted to data with highly reduced scale and complexity. To extend these approaches to real-scale seismic data, researchers need to process raw nav-merge seismic data into an image and perform convolution. We argue that this convolution-based way of SI is not only computationally expensive but also conceptually problematic. Seismic data is not naturally an image and need not be processed as images. In this work, we go beyond convolution and propose a novel SI method. We solve the scalability of SI by proposing a new auxiliary learning paradigm for SI (Aux-SI). This paradigm breaks the SI into local inversion tasks, which predicts each small chunk of subsurface properties using surrounding seismic data. Aux-SI combines these local predictions to obtain the entire subsurface model. However, even this local inversion is still challenging due to: (1) high-dimensional, spatially irregular multi-modal seismic data, (2) there is no concrete spatial mapping (or alignment) between subsurface properties and raw data. To handle these challenges, we propose an all-MLP architecture,  Multi-Modal Information Unscrambler (MMI-Unscrambler), that unscrambles seismic information by ingesting all available multi-modal data. The experiment shows that MMI-Unscrambler outperforms both SOTA U-Net and Transformer models on simulation data. We also scale MMI-Unscrambler to raw-field nav-merge data on Gulf-of-Mexico to obtain a geologically sound velocity model with an SSIM score of 0.8. To the best of our knowledge, this is the first successful demonstration of the DL approach on SI for real, large-scale, and complicated raw field data.
Learning Stable Deep Dynamics Models for Partially Observed or Delayed Dynamical Systems
Authors: Andreas Schlaginhaufen, Philippe Wenk, Andreas Krause, Florian Dörfler

Learning how complex dynamical systems evolve over time is a key challenge in system identification. For safety critical systems, it is often crucial that the learned model is guaranteed to converge to some equilibrium point. To this end, neural ODEs regularized with neural Lyapunov functions are a promising approach when states are fully observed. For practical applications however,  are the norm. As we will demonstrate, initialization of unobserved augmented states can become a key problem for neural ODEs. To alleviate this issue, we propose to augment the system's state with its history. Inspired by state augmentation in discrete-time systems, we thus obtain {\em neural delay differential equations}. Based on classical time delay stability analysis, we then show how to ensure stability of the learned models, and theoretically analyze our approach. Our experiments demonstrate its applicability to stable system identification of partially observed systems and learning a stabilizing feedback policy in delayed feedback control.
Scalable Diverse Model Selection for Accessible Transfer Learning
Authors: Daniel Bolya, Rohit Mittapalli, Judy Hoffman

With the preponderance of pretrained deep learning models available off-the-shelf from model banks today, finding the best weights to fine-tune to your use-case can be a daunting task. Several methods have recently been proposed to find good models for transfer learning, but they either don't scale well to large model banks or don't perform well on the diversity of off-the-shelf models. Ideally the question we want to answer is, "given some data and a source model, can you quickly predict the model's accuracy after fine-tuning?" In this paper, we formalize this setting as "Scalable Diverse Model Selection" and propose several benchmarks for evaluating on this task. We find that existing model selection and transferability estimation methods perform poorly here and analyze why this is the case. We then introduce simple techniques to improve the performance and speed of these algorithms. Finally, we iterate on existing methods to create PARC, which outperforms all other methods on diverse model selection. We have released the benchmarks and method code in hope to inspire future work in model selection for accessible transfer learning.
Online Sign Identification: Minimization of the Number of Errors in Thresholding Bandits
Authors: Reda Ouhamma, Odalric-Ambrym Maillard, Vianney Perchet

In the fixed budget thresholding bandit problem, an algorithm sequentially allocates a budgeted number of samples to different distributions. It then predicts whether the mean of each distribution is larger or lower than a given threshold. We introduce a large family of algorithms (containing most existing relevant ones), inspired by the Frank-Wolfe algorithm, and provide a thorough yet generic analysis of their performance. This allowed us to construct new explicit algorithms, for a broad class of problems, whose losses are within a small constant factor of the non-adaptive oracle ones. Quite interestingly, we observed that adaptive methods
empirically greatly out-perform non-adaptive oracles, an uncommon behavior in standard online learning settings, such as regret minimization. We explain this surprising phenomenon on an insightful toy problem.
Characterizing possible failure modes in physics-informed neural networks
Authors: Aditi Krishnapriyan, Amir Gholami, Shandian Zhe, Robert Kirby, Michael W. Mahoney

Recent work in scientific machine learning has developed so-called physics-informed neural network (PINN) models. The typical approach is to incorporate physical domain knowledge as soft constraints on an empirical loss function and use existing machine learning methodologies to train the model. We demonstrate that, while existing PINN methodologies can learn good models for relatively trivial problems, they can easily fail to learn relevant physical phenomena for even slightly more complex problems. In particular, we analyze several distinct situations of widespread physical interest, including learning differential equations with convection, reaction, and diffusion operators. We provide evidence that the soft regularization in PINNs, which involves PDE-based differential operators, can introduce a number of subtle problems, including making the problem more ill-conditioned. Importantly, we show that these possible failure modes are not due to the lack of expressivity in the NN architecture, but that the PINN's setup makes the loss landscape very hard to optimize. We then describe two promising solutions to address these failure modes. The first approach is to use curriculum regularization, where the PINN's loss term starts from a simple PDE regularization, and becomes progressively more complex as the NN gets trained. The second approach is to pose the problem as a sequence-to-sequence learning task, rather than learning to predict the entire space-time at once. Extensive testing shows that we can achieve up to 1-2 orders of magnitude lower error with these methods as compared to regular PINN training.
Shapeshifter: a Parameter-efficient Transformer using Factorized Reshaped Matrices
Authors: Aliakbar Panahi, Seyran Saeedi, Tom Arodz

Language models employ a very large number of trainable parameters. Despite being highly overparameterized, these networks often achieve good out-of-sample test performance on the original task and easily fine-tune to related tasks. Recent observations involving, for example, intrinsic dimension of the objective landscape and  the lottery ticket hypothesis, indicate that often training actively involves only a small fraction of the parameter space. Thus, a question remains how large a parameter space needs to be in the first place –- the evidence from recent work on model compression, parameter sharing, factorized representations, and knowledge distillation increasingly shows that models can be made much smaller and still perform well. Here, we focus on factorized representations of matrices that underpin dense, embedding, and self-attention layers. We use low-rank factorized representation of a reshaped and rearranged original matrix to achieve space efficient and expressive linear layers. We prove that stacking such low-rank layers increases their expressiveness, providing theoretical understanding for their effectiveness in deep networks. In Transformer models, our approach leads to more than ten-fold reduction in the number of total trainable parameters, including embedding, attention, and feed-forward layers, with little degradation in on-task performance. The approach operates out-of-the-box,  replacing each parameter matrix with its compact equivalent while maintaining the architecture of the network.
Robust and differentially private mean estimation
Authors: Xiyang Liu, Weihao Kong, Sham M. Kakade, Sewoong Oh

In statistical learning and analysis from shared data, which is increasingly widely adopted in platforms such as federated learning and meta-learning, there are two major concerns: privacy and robustness. Each participating individual should be able to contribute without the fear of leaking one's sensitive information.  At the same time, the system should be robust in the presence of malicious participants inserting corrupted data. Recent algorithmic advances in learning from shared data focus on either one of these threats, leaving the system vulnerable to the other. We bridge this gap for the canonical problem of estimating the mean from i.i.d.~samples. We introduce PRIME, which is the first efficient algorithm that achieves both privacy and robustness for a wide range of distributions. We further complement this result with a novel exponential time algorithm that improves the sample complexity of PRIME, achieving a near-optimal guarantee and matching that of a known lower bound for (non-robust) private mean estimation. This proves that there is no extra statistical cost to simultaneously guaranteeing privacy and robustness.
Provably Strict Generalisation Benefit for Invariance in Kernel Methods
Authors: Bryn Elesedy

It is a commonly held belief that enforcing invariance improves generalisation. Although this approach enjoys widespread popularity, it is only very recently that a rigorous theoretical demonstration of this benefit has been established. In this work we build on the function space perspective of Elesedy and Zaidi [8] to derive a strictly non-zero generalisation benefit of incorporating invariance in kernel ridge regression when the target is invariant to the action of a compact group. We study invariance enforced by feature averaging and find that generalisation is governed by a notion of effective dimension that arises from the interplay between the kernel and the group. In building towards this result, we find that the action of the group induces an orthogonal decomposition of both the reproducing kernel Hilbert space and its kernel, which may be of interest in its own right.
A sampling-based circuit for optimal decision making
Authors: Camille E. Rullán Buxó, Cristina Savin

Many features of human and animal behavior can be understood in the framework of Bayesian inference and optimal decision making, but the biological substrate of such processes is not fully understood. Neural sampling provides a flexible code for probabilistic inference in high dimensions and explains key features of sensory responses under experimental manipulations of uncertainty. However, since it encodes uncertainty implicitly, across time and neurons, it remains unclear how such representations can be used for decision making. Here we propose a spiking network model that maps neural samples of a task-specific marginal distribution into an instantaneous representation of uncertainty via a procedure inspired by online  kernel density estimation, so that its output can be readily used for decision making. Our model is consistent with experimental results at the level of single neurons and populations, and makes predictions for how neural responses and decisions could be modulated by uncertainty and prior biases. More generally, our work brings together conflicting perspectives on probabilistic brain computation.
Fast and accurate randomized algorithms for low-rank tensor decompositions
Authors: Linjian Ma, Edgar Solomonik

Low-rank Tucker and CP tensor decompositions are powerful tools in data analytics. The widely used alternating least squares (ALS) method, which solves a sequence of over-determined least squares subproblems, is costly for large and sparse tensors. We propose a fast and accurate sketched ALS algorithm for Tucker decomposition, which solves a sequence of sketched rank-constrained linear least squares subproblems. Theoretical sketch size upper bounds are provided to achieve $O(\epsilon)$ relative error for each subproblem with two sketching techniques, TensorSketch and leverage score sampling. Experimental results show that this new ALS algorithm, combined with a new initialization scheme based on the randomized range finder, yields decomposition accuracy comparable to the standard higher-order orthogonal iteration (HOOI) algorithm. The new algorithm achieves up to $22.0\%$ relative decomposition residual improvement compared to the state-of-the-art sketched randomized algorithm for Tucker decomposition of various synthetic and real datasets. This Tucker-ALS algorithm is further used to accelerate CP decomposition, by using randomized Tucker compression followed by CP decomposition of the Tucker core tensor. Experimental results show that this algorithm not only converges faster, but also yields more accurate CP decompositions.
The Value of Information When Deciding What to Learn
Authors: Dilip Arumugam, Benjamin Van Roy

All sequential decision-making agents explore so as to acquire knowledge about a particular target. It is often the responsibility of the agent designer to construct this target which, in rich and complex environments, constitutes a onerous burden; without full knowledge of the environment itself, a designer may forge a sub-optimal learning target that poorly balances the amount of information an agent must acquire to identify the target against the target's associated performance shortfall. While recent work has developed a connection between learning targets and rate-distortion theory to address this challenge and empower agents that decide what to learn in an automated fashion, the proposed algorithm does not optimally tackle the equally important challenge of efficient information acquisition. In this work, building upon the seminal design principle of information-directed sampling 
(Russo & Van Roy, 2014), we address this shortcoming directly to couple optimal information acquisition with the optimal design of learning targets. Along the way, we offer new insights into learning targets from the literature on rate-distortion theory before turning to empirical results that confirm the value of information when deciding what to learn.
Dealing With Misspecification In Fixed-Confidence Linear Top-m Identification
Authors: Clémence Réda, Andrea Tirinzoni, Rémy Degenne

We study the problem of the identification of m arms with largest means under a fixed error rate $\delta$ (fixed-confidence Top-m identification), for misspecified linear bandit models. This problem is motivated by practical applications, especially in medicine and recommendation systems, where linear models are popular due to their simplicity and the existence of efficient algorithms, but in which data inevitably deviates from linearity. In this work, we first derive a tractable lower bound on the sample complexity of any $\delta$-correct algorithm for the general Top-m identification problem. We show that knowing the scale of the deviation from linearity is necessary to exploit the structure of the problem. We then describe the first algorithm for this setting, which is both practical and adapts to the amount of misspecification. We derive an upper bound to its sample complexity which confirms this adaptivity and that matches the lower bound when $\delta \rightarrow 0$. Finally, we evaluate our algorithm on both synthetic and real-world data, showing competitive performance with respect to existing baselines.
Rethinking Calibration of Deep Neural Networks: Do Not Be Afraid of Overconfidence
Authors: Deng-Bao Wang, Lei Feng, Min-Ling Zhang

Capturing accurate uncertainty quantification of the prediction from deep neural networks is important in many real-world decision-making applications. A reliable predictor is expected to be accurate when it is confident about its predictions and indicate high uncertainty when it is likely to be inaccurate. However, modern neural networks have been found to be poorly calibrated, primarily in the direction of overconfidence. In recent years, there is a surge of research on model calibration by leveraging implicit or explicit regularization techniques during training, which obtain well calibration by avoiding overconfident outputs. In our study, we empirically found that despite the predictions obtained from these regularized models are better calibrated, they suffer from not being as calibratable, namely, it is harder to further calibrate their predictions with post-hoc calibration methods like temperature scaling and histogram binning. We conduct a series of empirical studies showing that overconfidence may not hurt final calibration performance if post-hoc calibration is allowed, rather, the penalty of confident outputs will compress the room of potential improvements in post-hoc calibration phase. Our experimental findings point out a new direction to improve calibration of DNNs by considering main training and post-hoc calibration as a unified framework.
Learning Robust Hierarchical Patterns of Human Brain across Many fMRI Studies
Authors: Dushyant Sahoo, Christos Davatzikos

Multi-site fMRI studies face the challenge that the pooling introduces systematic non-biological site-specific variance due to hardware, software, and environment. In this paper, we propose to reduce site-specific variance in the estimation of hierarchical Sparsity Connectivity Patterns (hSCPs) in fMRI data via a simple yet effective matrix factorization while preserving biologically relevant variations. Our method leverages unsupervised adversarial learning to improve the reproducibility of the components. Experiments on simulated datasets display that the proposed method can estimate components with higher accuracy and reproducibility, while preserving age-related variation on a multi-center clinical data set.
Continuous Latent Process Flows
Authors: Ruizhi Deng, Marcus A Brubaker, Greg Mori, Andreas Lehrmann

Partial observations of continuous time-series dynamics at arbitrary time stamps exist in many disciplines. Fitting this type of data using statistical models with continuous dynamics is not only promising at an intuitive level but also has practical benefits, including the ability to generate continuous trajectories and to perform inference on previously unseen time stamps. Despite exciting progress in this area, the existing models still face challenges in terms of their representational power and the quality of their variational approximations. We tackle these challenges with continuous latent process flows (CLPF), a principled architecture decoding continuous latent processes into continuous observable processes using a time-dependent normalizing flow driven by a stochastic differential equation. To optimize our model using maximum likelihood, we propose a novel piecewise construction of a variational posterior process and derive the corresponding variational lower bound using trajectory re-weighting. Our ablation studies demonstrate the effectiveness of our contributions in various inference tasks on irregular time grids. Comparisons to state-of-the-art baselines show our model's favourable performance on both synthetic and real-world time-series data.
Lattice partition recovery with dyadic CART
Authors: OSCAR HERNAN MADRID PADILLA, Yi Yu, Alessandro Rinaldo

We study piece-wise constant signals corrupted by additive Gaussian noise over a $d$-dimensional lattice. Data of this form naturally arise in a host of applications, and the tasks of signal detection or testing, de-noising and  estimation have been studied extensively in the statistical and signal processing literature. In this paper we consider instead the problem of partition recovery, i.e.~of estimating the partition of the lattice induced by the constancy regions of the unknown signal, using the computationally-efficient dyadic classification and regression tree (DCART)  methodology proposed by \citep{donoho1997cart}.   We prove that, under appropriate regularity conditions on the shape of the partition elements, a DCART-based procedure consistently estimates the underlying partition at a rate of order $\sigma^2 k^* \log (N)/\kappa^2$, where $k^*$ is the minimal number of rectangular sub-graphs obtained using recursive dyadic partitions supporting the signal partition, $\sigma^2$ is the noise variance, $\kappa$ is the minimal magnitude of the signal difference among contiguous elements of the partition and $N$ is the size of the lattice. Furthermore,  under stronger assumptions, our method attains a sharper estimation error of order $\sigma^2\log(N)/\kappa^2$, independent of $k^*$, which we show to be minimax rate optimal.  Our theoretical guarantees further extend to the partition estimator based on the optimal regression tree estimator (ORT) of  and to the one obtained through an NP-hard exhaustive search method.  We corroborate our theoretical findings and the effectiveness of  DCART for partition recovery in simulations.
Learning with Holographic Reduced Representations
Authors: Ashwinkumar Ganesan, Hang Gao, Sunil Gandhi, Edward Raff, Tim Oates, James Holt, Mark McLean

Holographic Reduced Representations (HRR) are a method for performing symbolic AI on top of real-valued vectors by associating each vector with an abstract concept, and providing mathematical operations to manipulate vectors as if they were classic symbolic objects. This method has seen little use outside of older symbolic AI work and cognitive science. Our goal is to revisit this approach to understand if it is viable for enabling a hybrid neural-symbolic  approach to learning as a differential component of a deep learning architecture. HRRs today are not effective in a differential solution due to numerical instability, a problem we solve by introducing a projection step that forces the vectors to exist in a well behaved point in space. In doing so we improve the concept retrieval efficacy of HRRs by over $100\times$. Using multi-label classification we demonstrate how to leverage the symbolic HRR properties to develop a output layer and loss function that is able to learn effectively, and allows us to investigate some of the pros and cons of an HRR neuro-symbolic learning approach.