nils-herrmann/clean_scirepeval huggingface dataset:
Parameter Inference with Bifurcation Diagrams
Authors: Grisha Szep, Neil Dalchau, Attila Csikász-Nagy

Estimation of parameters in differential equation models can be achieved by applying learning algorithms to quantitative time-series data. However, sometimes it is only possible to measure qualitative changes of a system in response to a controlled condition. In dynamical systems theory, such change points are known as bifurcations and lie on a function of the controlled condition called the bifurcation diagram. In this work, we propose a gradient-based approach for inferring the parameters of differential equations that produce a user-specified bifurcation diagram. The cost function contains an error term that is minimal when the model bifurcations match the specified targets and a bifurcation measure which has gradients that push optimisers towards bifurcating parameter regimes. The gradients can be computed without the need to differentiate through the operations of the solver that was used to compute the diagram. We demonstrate parameter inference with minimal models which explore the space of saddle-node and pitchfork diagrams and the genetic toggle switch from synthetic biology. Furthermore, the cost landscape allows us to organise models in terms of topological and geometric equivalence.
Sample Complexity of Tree Search Configuration: Cutting Planes and Beyond
Authors: Nina Balcan, Siddharth Prasad, Tuomas Sandholm, Ellen Vitercik

Cutting-plane methods have enabled remarkable successes in integer programming over the last few decades. State-of-the-art solvers integrate a myriad of cutting-plane techniques to speed up the underlying tree-search algorithm used to find optimal solutions. In this paper we provide sample complexity bounds for cut-selection in branch-and-cut (B&C). Given a training set of integer programs sampled from an application-specific input distribution and a family of cut selection policies, these guarantees bound the number of samples sufficient to ensure that using any policy in the family, the size of the tree B&C builds on average over the training set is close to the expected size of the tree B&C builds. We first bound the sample complexity of learning cutting planes from the canonical family of Chvátal-Gomory cuts. Our bounds handle any number of waves of any number of cuts and are fine tuned to the magnitudes of the constraint coefficients. Next, we prove sample complexity bounds for more sophisticated cut selection policies that use a combination of scoring rules to choose from a family of cuts. Finally, beyond the realm of cutting planes for integer programming, we develop a general abstraction of tree search that captures key components such as node selection and variable selection. For this abstraction, we bound the sample complexity of learning a good policy for building the search tree.
De-randomizing MCMC dynamics with the diffusion Stein operator
Authors: Zheyang Shen, Markus Heinonen, Samuel Kaski

Approximate Bayesian inference estimates descriptors of an intractable target distribution - in essence, an optimization problem within a family of distributions. For example, Langevin dynamics (LD) extracts asymptotically exact samples from a diffusion process because the time evolution of its marginal distributions constitutes a curve that minimizes the KL-divergence via steepest descent in the Wasserstein space. Parallel to LD, Stein variational gradient descent (SVGD) similarly minimizes the KL, albeit endowed with a novel Stein-Wasserstein distance, by deterministically transporting a set of particle samples, thus de-randomizes the stochastic diffusion process. We propose de-randomized kernel-based particle samplers to all diffusion-based samplers known as MCMC dynamics. Following previous work in interpreting MCMC dynamics, we equip the Stein-Wasserstein space with a fiber-Riemannian Poisson structure, with the capacity of characterizing a fiber-gradient Hamiltonian flow that simulates MCMC dynamics. Such dynamics discretizes into generalized SVGD (GSVGD), a Stein-type deterministic particle sampler, with particle updates coinciding with applying the diffusion Stein operator to a kernel function. We demonstrate empirically that GSVGD can de-randomize complex MCMC dynamics, which combine the advantages of auxiliary momentum variables and Riemannian structure, while maintaining the high sample quality from an interacting particle system.
Contrastive Learning for Neural Topic Model
Authors: Thong Thanh Nguyen, Anh Tuan Luu

Recent empirical studies show that adversarial topic models (ATM) can successfully capture semantic patterns of the document by differentiating a document with another dissimilar sample. However, utilizing that discriminative-generative architecture has two important drawbacks: (1) the architecture does not relate similar documents, which has the same document-word distribution of salient words; (2) it restricts the ability to integrate external information, such as sentiments of the document, which has been shown to benefit the training of neural topic model. To address those issues, we revisit the adversarial topic architecture in the view point of mathematical analysis, propose a novel approach to re-formulate discriminative goal as an optimization problem, and design a novel sampling method which facilitates the integration of external variables. The reformulation encourages the model to incorporate the relations among similar samples and enforces the constraint on the similarity among dissimilar ones; while the sampling method, which is based on the internal input and reconstructed output, helps inform the model of salient words contributing to the main topic. Experimental results show that our framework outperforms other state-of-the-art neural topic models in three common benchmark datasets that belong to various domains, vocabulary sizes, and document lengths in terms of topic coherence.
Topographic VAEs learn Equivariant Capsules
Authors: T. Anderson Keller, Max Welling

In this work we seek to bridge the concepts of topographic organization and equivariance in neural networks. To accomplish this, we introduce the Topographic VAE: a novel method for efficiently training deep generative models with topographically organized latent variables. We show that such a model indeed learns to organize its activations according to salient characteristics such as digit class, width, and style on MNIST. Furthermore, through topographic organization over time (i.e. temporal coherence), we demonstrate how predefined latent space transformation operators can be encouraged for observed transformed input sequences -- a primitive form of unsupervised learned equivariance. We demonstrate that this model successfully learns sets of approximately equivariant features (i.e. "capsules") directly from sequences and achieves higher likelihood on correspondingly transforming test sequences. Equivariance is verified quantitatively by measuring the approximate commutativity of the inference network and the sequence transformations. Finally, we demonstrate approximate equivariance to complex transformations, expanding upon the capabilities of existing group equivariant neural networks.
On Interaction Between Augmentations and Corruptions in Natural Corruption Robustness
Authors: Eric Mintun, Alexander Kirillov, Saining Xie

Invariance to a broad array of image corruptions, such as warping, noise, or color shifts, is an important aspect of building robust models in computer vision. Recently, several new data augmentations have been proposed that significantly improve performance on ImageNet-C, a benchmark of such corruptions. However, there is still a lack of basic understanding on the relationship between data augmentations and test-time corruptions. To this end, we develop a feature space for image transforms, and then use a new measure in this space between augmentations and corruptions called the Minimal Sample Distance to demonstrate there is a strong correlation between similarity and performance. We then investigate recent data augmentations and observe a significant degradation in corruption robustness when the test-time corruptions are sampled to be perceptually dissimilar from ImageNet-C in this feature space. Our results suggest that test error can be improved by training on perceptually similar augmentations, and data augmentations may not generalize well beyond the existing benchmark. We hope our results and tools will allow for more robust progress towards improving robustness to image corruptions. We provide code at https://github.com/facebookresearch/augmentation-corruption.
Compositional Transformers for Scene Generation
Authors: Drew Arad Hudson, C. Lawrence Zitnick

We introduce the GANformer2 model, an iterative object-oriented transformer, explored for the task of generative modeling. The network incorporates strong and explicit structural priors, to reflect the compositional nature of visual scenes, and synthesizes images through a sequential process. It operates in two stages: a fast and lightweight planning phase, where we draft a high-level scene layout, followed by an attention-based execution phase, where the layout is being refined, evolving into a rich and detailed picture. Our model moves away from conventional black-box GAN architectures that feature a flat and monolithic latent space towards a transparent design that encourages efficiency, controllability and interpretability. We demonstrate GANformer2's strengths and qualities through a careful evaluation over a range of datasets, from multi-object CLEVR scenes to the challenging COCO images, showing it successfully achieves state-of-the-art performance in terms of visual quality, diversity and consistency. Further experiments demonstrate the model's disentanglement and provide a deeper insight into its generative process, as it proceeds step-by-step from a rough initial sketch, to a detailed layout that accounts for objects' depths and dependencies, and up to the final high-resolution depiction of vibrant and intricate real-world scenes. See https://github.com/dorarad/gansformer for model implementation.
Re-ranking for image retrieval and transductive few-shot classification
Authors: Xi SHEN, Yang Xiao, Shell Xu Hu, Othman Sbai, Mathieu Aubry

In the problems of image retrieval and few-shot classification, the mainstream approaches focus on learning a better feature representation. However, directly tackling the distance or similarity measure between images could also be efficient. To this end, we revisit the idea of re-ranking the top-k retrieved images in the context of image retrieval (e.g., the k-reciprocal nearest neighbors) and generalize this idea to transductive few-shot learning. 

We propose to meta-learn the re-ranking updates such that the similarity graph converges towards the target similarity graph induced by the image labels. Specifically, the re-ranking module takes as input an initial similarity graph between the query image and the contextual images using a pre-trained feature extractor, and predicts an improved similarity graph by leveraging the structure among the involved images. We show that our re-ranking approach can be applied to unseen images and can further boost existing approaches for both image retrieval and few-shot learning problems. Our approach operates either independently or in conjunction with classical re-ranking approaches, yielding clear and consistent improvements on image retrieval (CUB, Cars, SOP, rOxford5K and rParis6K) and transductive few-shot classification (Mini-ImageNet, tiered-ImageNet and CIFAR-FS) benchmarks. Our code is available at https://imagine.enpc.fr/~shenx/SSR/.
Continuous vs. Discrete Optimization of Deep Neural Networks
Authors: Omer Elkabetz, Nadav Cohen

Existing analyses of optimization in deep learning are either continuous, focusing on (variants of) gradient flow, or discrete, directly treating (variants of) gradient descent.  Gradient flow is amenable to theoretical analysis, but is stylized and disregards computational efficiency.  The extent to which it represents gradient descent is an open question in the theory of deep learning.  The current paper studies this question.  Viewing gradient descent as an approximate numerical solution to the initial value problem of gradient flow, we find that the degree of approximation depends on the curvature around the gradient flow trajectory.  We then show that over deep neural networks with homogeneous activations, gradient flow trajectories enjoy favorable curvature, suggesting they are well approximated by gradient descent.  This finding allows us to translate an analysis of gradient flow over deep linear neural networks into a guarantee that gradient descent efficiently converges to global minimum almost surely under random initialization.  Experiments suggest that over simple deep neural networks, gradient descent with conventional step size is indeed close to gradient flow.  We hypothesize that the theory of gradient flows will unravel mysteries behind deep learning.
Proper Value Equivalence
Authors: Christopher Grimm, Andre Barreto, Gregory Farquhar, David Silver, Satinder Singh

One of the main challenges in model-based reinforcement learning (RL) is to decide which aspects of the environment should be modeled. The value-equivalence (VE) principle proposes a simple answer to this question: a model should capture the aspects of the environment that are relevant for value-based planning. Technically, VE distinguishes models based on a set of policies and a set of functions: a model is said to be VE to the environment if the Bellman operators it induces for the policies yield the correct result when applied to the functions. As the number of policies and functions increase, the set of VE models shrinks, eventually collapsing to a single point corresponding to a perfect model. A fundamental question underlying the VE principle is thus how to select the smallest sets of policies and functions that are sufficient for planning. In this paper we take an important step towards answering this question. We start by generalizing the concept of VE to order-$k$ counterparts defined with respect to $k$ applications of the Bellman operator. This leads to a family of VE classes that increase in size as $k \rightarrow \infty$. In the limit, all functions become value functions, and we have a special instantiation of VE which we call proper VE or simply PVE. Unlike VE, the PVE class may contain multiple models even in the limit when all value functions are used. Crucially, all these models are sufficient for planning, meaning that they will yield an optimal policy despite the fact that they may ignore many aspects of the environment. We construct a loss function for learning PVE models and argue that popular algorithms such as MuZero can be understood as minimizing an upper bound for this loss. We leverage this connection to propose a modification to MuZero and show that it can lead to improved performance in practice.
Bridging Explicit and Implicit Deep Generative Models via Neural Stein Estimators
Authors: Qitian Wu, Rui Gao, Hongyuan Zha

There are two types of deep generative models: explicit and implicit. The former defines an explicit density form that allows likelihood inference; while the latter targets a flexible transformation from random noise to generated samples.  While the two classes of generative models have shown great power in many applications, both of them, when used alone, suffer from respective limitations and drawbacks. To take full advantages of both models and enable mutual compensation, we propose a novel joint training framework that bridges an explicit (unnormalized) density estimator and an implicit sample generator via Stein discrepancy. We show that our method 1) induces novel mutual regularization via kernel Sobolev norm penalization and Moreau-Yosida regularization, and 2) stabilizes the training dynamics. Empirically, we demonstrate that proposed method can facilitate the density estimator to more accurately identify data modes and guide the generator to output higher-quality samples, comparing with training a single counterpart. The new approach also shows promising results when the training samples are contaminated or limited.
Stochastic Bias-Reduced Gradient Methods
Authors: Hilal Asi, Yair Carmon, Arun Jambulapati, Yujia Jin, Aaron Sidford

We develop a new primitive for stochastic optimization: a low-bias, low-cost  estimator of the minimizer $x_\star$ of any Lipschitz strongly-convex function $f$. In particular, we use a multilevel Monte-Carlo approach due to Blanchet and Glynn to turn any optimal stochastic gradient method into an estimator of $x_\star$ with bias $\delta$, variance $O(\log(1/\delta))$, and an expected sampling cost of $O(\log(1/\delta))$ stochastic gradient evaluations. As an immediate consequence, we obtain cheap and nearly unbiased gradient estimators for the Moreau envelope of any Lipschitz convex function. We demonstrate the potential of our estimator through four applications. First, we develop a method for minimizing the maximum of $N$ functions, improving on recent results and matching a lower bound up to logarithmic factors. Second and third, we recover state-of-the-art rates for projection-efficient and gradient-efficient optimization using simple algorithms with a transparent analysis. Finally, we show that an improved version of our estimator would yield a nearly linear-time, optimal-utility, differentially-private non-smooth stochastic optimization method.
Chebyshev-Cantelli PAC-Bayes-Bennett Inequality for the Weighted Majority Vote
Authors: Yi-Shan Wu, Andres R Masegosa, Stephan Sloth Lorenzen, Christian Igel, Yevgeny Seldin

We present a new second-order oracle bound for the expected risk of a weighted majority vote. The bound is based on a novel parametric form of the Chebyshev-Cantelli inequality (a.k.a. one-sided Chebyshev’s), which is amenable to efficient minimization. The new form resolves the optimization challenge faced by prior oracle bounds based on the Chebyshev-Cantelli inequality, the C-bounds [Germain et al., 2015], and, at the same time, it improves on the oracle bound based on second order Markov’s inequality introduced by Masegosa et al. [2020]. We also derive a new concentration of measure inequality, which we name PAC-Bayes-Bennett, since it combines PAC-Bayesian bounding with Bennett’s inequality. We use it for empirical estimation of the oracle bound. The PAC-Bayes-Bennett inequality improves on the PAC-Bayes-Bernstein inequality of Seldin et al. [2012]. We provide an empirical evaluation demonstrating that the new bounds can improve on the work of Masegosa et al. [2020]. Both the parametric form of the Chebyshev-Cantelli inequality and the PAC-Bayes-Bennett inequality may be of independent interest for the study of concentration of measure in other domains.
Last iterate convergence of SGD for Least-Squares in the Interpolation regime.
Authors: Aditya Vardhan Varre, Loucas Pillaud-Vivien, Nicolas Flammarion

Motivated by the recent successes of neural networks that have the ability to fit the data perfectly \emph{and} generalize well, we study the noiseless model in the fundamental least-squares setup. We assume that an optimum predictor perfectly fits the inputs and outputs $\langle \theta_* , \phi(X) \rangle = Y$, where $\phi(X)$ stands for a possibly infinite dimensional non-linear feature map. To solve this problem, we consider the estimator given by the last iterate of stochastic gradient descent (SGD) with constant step-size. In this context, our contribution is two fold: (i) \emph{from a (stochastic) optimization perspective}, we exhibit an archetypal problem where we can show explicitly the convergence of SGD final iterate for a non-strongly convex problem with constant step-size whereas usual results use some form of average and (ii) \emph{from a statistical perspective}, we give explicit non-asymptotic convergence rates in the over-parameterized setting and leverage a \emph{fine-grained} parameterization of the problem to exhibit polynomial rates that can be faster than $O(1/T)$. The link with reproducing kernel Hilbert spaces is established.
Outcome-Driven Reinforcement Learning via Variational Inference
Authors: Tim G. J. Rudner, Vitchyr H. Pong, Rowan Thomas McAllister, Yarin Gal, Sergey Levine

While reinforcement learning algorithms provide automated acquisition of optimal policies, practical application of such methods requires a number of design decisions, such as manually designing reward functions that not only define the task, but also provide sufficient shaping to accomplish it. In this paper, we view reinforcement learning as inferring policies that achieve desired outcomes, rather than as a problem of maximizing rewards. To solve this inference problem, we establish a novel variational inference formulation that allows us to derive a well-shaped reward function which can be learned directly from environment interactions. From the corresponding variational objective, we also derive a new probabilistic Bellman backup operator and use it to develop an off-policy algorithm to solve goal-directed tasks. We empirically demonstrate that this method eliminates the need to hand-craft reward functions for a suite of diverse manipulation and locomotion tasks and leads to effective goal-directed behaviors.
Dynaboard: An Evaluation-As-A-Service Platform for Holistic Next-Generation Benchmarking
Authors: Zhiyi Ma, Kawin Ethayarajh, Tristan Thrush, Somya Jain, Ledell Yu Wu, Robin Jia, Christopher Potts, Adina Williams, Douwe Kiela

We introduce Dynaboard, an evaluation-as-a-service framework for hosting benchmarks and conducting holistic model comparison, integrated with the Dynabench platform. Our platform evaluates NLP models directly instead of relying on self-reported metrics or predictions on a single dataset. Under this paradigm, models are submitted to be evaluated in the cloud, circumventing the issues of reproducibility, accessibility, and backwards compatibility that often hinder benchmarking in NLP. This allows users to interact with uploaded models in real time to assess their quality, and permits the collection of additional metrics such as memory use, throughput, and robustness, which -- despite their importance to practitioners -- have traditionally been absent from leaderboards. On each task, models are ranked according to the Dynascore, a novel utility-based aggregation of these statistics, which users can customize to better reflect their preferences, placing more/less weight on a particular axis of evaluation or dataset. As state-of-the-art NLP models push the limits of traditional benchmarks, Dynaboard offers a standardized solution for a more diverse and comprehensive evaluation of model quality.