nils-herrmann/clean_scirepeval huggingface dataset:
Differentiable DAG Sampling
Authors: Bertrand Charpentier, Simon Kibler, Stephan Günnemann

We propose a new differentiable probabilistic model over DAGs (DP-DAG). DP-DAG allows fast and differentiable DAG sampling suited to continuous optimization. To this end, DP-DAG samples a DAG by successively (1) sampling a linear ordering of the node and (2) sampling edges consistent with the sampled linear ordering. We further propose VI-DP-DAG, a new method for DAG learning from observational data which combines DP-DAG with variational inference. Hence,VI-DP-DAG approximates the posterior probability over DAG edges given the observed data. VI-DP-DAG is guaranteed to output a valid DAG at any time during training and does not require any complex augmented Lagrangian optimization scheme in contrast to existing differentiable DAG learning approaches. In our extensive experiments, we compare VI-DP-DAG to other differentiable DAG learning baselines on synthetic and real datasets. VI-DP-DAG significantly improves DAG structure and causal mechanism learning while training faster than competitors.
Asymmetry Learning for Counterfactually-invariant Classification in OOD Tasks
Authors: S Chandra Mouli, Bruno Ribeiro

Generalizing from observed to new related environments (out-of-distribution) is central to the reliability of classifiers. However, most classifiers fail to predict label $Y$ from input $X$ when the change in environment is due a (stochastic) input transformation $T^\text{te} \circ X'$ not observed in training, as in training we observe $T^\text{tr} \circ X'$, where $X'$ is a hidden variable. This work argues that when the transformations in train $T^\text{tr}$ and test $T^\text{te}$ are (arbitrary) symmetry transformations induced by a collection of known $m$ equivalence relations, the task of finding a robust OOD classifier can be defined as finding the simplest causal model that defines a causal connection between the target labels and the symmetry transformations that are associated with label changes. We then propose a new learning paradigm, asymmetry learning, that identifies which symmetries the classifier must break in order to correctly predict $Y$ in both train and test. Asymmetry learning performs a causal model search that, under certain identifiability conditions, finds classifiers that perform equally well in-distribution and out-of-distribution. Finally, we show how to learn counterfactually-invariant representations with asymmetry learning in two physics tasks.
Enhancing Transformation-Based Defenses Against Adversarial Attacks with a Distribution Classifier
Authors: Connie Kou, Hwee Kuan Lee, Ee-Chien Chang, Teck Khim Ng

Adversarial attacks on convolutional neural networks (CNN) have gained significant attention and there have been active research efforts on defense mechanisms. Stochastic input transformation methods have been proposed, where the idea is to recover the image from adversarial attack by random transformation, and to take the majority vote as consensus among the random samples. However, the transformation improves the accuracy on adversarial images at the expense of the accuracy on clean images. While it is intuitive that the accuracy on clean images would deteriorate, the exact mechanism in which how this occurs is unclear. In this paper, we study the distribution of softmax induced by stochastic transformations. We observe that with random transformations on the clean images, although the mass of the softmax distribution could shift to the wrong class, the resulting distribution of softmax could be used to correct the prediction. Furthermore, on the adversarial counterparts, with the image transformation, the resulting shapes of the distribution of softmax are similar to the distributions from the clean images. With these observations, we propose a method to improve existing transformation-based defenses. We train a separate lightweight distribution classifier to recognize distinct features in the distributions of softmax outputs of transformed images. Our empirical studies show that our distribution classifier, by training on distributions obtained from clean images only, outperforms majority voting for both clean and adversarial images. Our method is generic and can be integrated with existing transformation-based defenses.
Constructing Orthogonal Convolutions in an Explicit Manner
Authors: Tan Yu, Jun Li, YUNFENG CAI, Ping Li

Convolutions with orthogonal input-output Jacobian matrix, i.e., orthogonal convolution,  have recently attracted substantial attention.  A convolution layer with an orthogonal Jacobian matrix is 1-Lipschitz  in the  2-norm, making the output robust to the perturbation in input. Meanwhile, an orthogonal Jacobian matrix preserves the gradient norm in back-propagation, which is critical for stable training deep networks. Nevertheless,  existing orthogonal convolutions are burdened by high computational costs for preserving orthogonality.
In this work, we exploit the relation between the singular values of the convolution layer's  Jacobian and the structure of the convolution kernel.  To achieve orthogonality, we explicitly construct the convolution kernel for enforcing all singular values of the convolution layer's Jacobian to be $1$s.   After training,  the explicitly constructed orthogonal (ECO) convolution is constructed only once, and their weights are stored. Then,  in evaluation, we only need to load the stored weights of the trained  ECO convolution, and the computational cost of ECO convolution is the same as the standard dilated convolution. It is more efficient than the recent state-of-the-art approach, skew orthogonal convolution (SOC) in evaluation.    Experiments on CIFAR-10 and CIFAR-100  demonstrate that the proposed ECO convolution is faster than SOC in evaluation while leading to competitive standard and certified robust accuracies.
HyperGrid Transformers: Towards A Single Model for Multiple Tasks
Authors: Yi Tay, Zhe Zhao, Dara Bahri, Donald Metzler, Da-Cheng Juan

Achieving state-of-the-art performance on natural language understanding tasks typically relies on fine-tuning a fresh model for every task. Consequently, this approach leads to a higher overall parameter cost, along with higher technical maintenance for serving multiple models. Learning a single multi-task model that is able to do well for all the tasks has been a challenging and yet attractive proposition. In this paper, we propose HyperGrid Transformers, a new Transformer architecture that leverages task-conditioned hyper networks for controlling its feed-forward layers. Specifically, we propose a decomposable hypernetwork that learns grid-wise projections that help to specialize regions in weight matrices for different tasks. In order to construct the proposed hypernetwork, our method learns the interactions and composition between a global (task-agnostic) state and a local task-specific state. We conduct an extensive set of experiments on GLUE/SuperGLUE. On the SuperGLUE test set, we match the performance of the state-of-the-art while being $16$ times more parameter efficient. Our method helps bridge the gap between fine-tuning and multi-task learning approaches.
Stochastic Training is Not Necessary for Generalization
Authors: Jonas Geiping, Micah Goldblum, Phil Pope, Michael Moeller, Tom Goldstein

It is widely believed that the implicit regularization of SGD is fundamental to the impressive generalization behavior we observe in neural networks.  In this work, we demonstrate that non-stochastic full-batch training can achieve comparably strong performance to SGD on CIFAR-10 using modern architectures. To this end, we show that the implicit regularization of SGD can be completely replaced with explicit regularization. Our observations indicate that the perceived difficulty of full-batch training may be the result of its optimization properties and the disproportionate time and effort spent by the ML community tuning optimizers and hyperparameters for small-batch training.
Learning Value Functions from Undirected State-only Experience
Authors: Matthew Chang, Arjun Gupta, Saurabh Gupta

This paper tackles the problem of learning value functions from undirected state-only experience (state transitions without action labels i.e. (s,s',r) tuples). We first theoretically characterize the applicability of Q-learning in this setting. We show that tabular Q-learning in discrete Markov decision processes (MDPs) learns the same value function under any arbitrary refinement of the action space. This theoretical result motivates the design of Latent Action Q-learning or LAQ, an offline RL method that can learn effective value functions from state-only experience. Latent Action Q-learning (LAQ) learns value functions using Q-learning on discrete latent actions obtained through a latent-variable future prediction model. We show that LAQ can recover value functions that have high correlation with value functions learned using ground truth actions. Value functions learned using LAQ lead to sample efficient acquisition of goal-directed behavior, can be used with domain-specific low-level controllers, and facilitate transfer across embodiments. Our experiments in 5 environments ranging from 2D grid world to 3D visual navigation in realistic environments demonstrate the benefits of LAQ over simpler alternatives, imitation learning oracles, and competing methods.
Structure-Aware Transformer Policy for Inhomogeneous Multi-Task Reinforcement Learning
Authors: Sunghoon Hong, Deunsol Yoon, Kee-Eung Kim

Modular Reinforcement Learning, where the agent is assumed to be morphologically structured as a graph, for example composed of limbs and joints, aims to learn a policy that is transferable to a structurally similar but different agent. Compared to traditional Multi-Task Reinforcement Learning, this promising approach allows us to cope with inhomogeneous tasks where the state and action space dimensions differ across tasks. Graph Neural Networks are a natural model for representing the pertinent policies, but a recent work has shown that their multi-hop message passing mechanism is not ideal for conveying important information to other modules and thus a transformer model without morphological information was proposed. In this work, we argue that the morphological information is still very useful and propose a transformer policy model that effectively encodes such information. Specifically, we encode the morphological information in terms of the traversal-based positional embedding and the graph-based relational embedding. We empirically show that the morphological information is crucial for modular reinforcement learning, substantially outperforming prior state-of-the-art methods on multi-task learning as well as transfer learning settings with different state and action space dimensions.
Spanning Tree-based Graph Generation for Molecules
Authors: Sungsoo Ahn, Binghong Chen, Tianzhe Wang, Le Song

In this paper, we explore the problem of generating molecules using deep neural networks, which has recently gained much interest in chemistry. To this end, we propose a spanning tree-based graph generation (STGG) framework based on formulating molecular graph generation as a construction of a spanning tree and the residual edges. Such a formulation exploits the sparsity of molecular graphs and allows using compact tree-constructive operations to define the molecular graph connectivity. Based on the intermediate graph structure of the construction process, our framework can constrain its generation to molecular graphs that satisfy the chemical valence rules. We also newly design a Transformer architecture with tree-based relative positional encodings for realizing the tree construction procedure. Experiments on QM9, ZINC250k, and MOSES benchmarks verify the effectiveness of the proposed framework in metrics such as validity, Frechet ChemNet distance, and fragment similarity. We also demonstrate the usefulness of STGG in maximizing penalized LogP value of molecules.
Learning Weakly-supervised Contrastive Representations
Authors: Yao-Hung Hubert Tsai, Tianqin Li, Weixin Liu, Peiyuan Liao, Ruslan Salakhutdinov, Louis-Philippe Morency

We argue that a form of the valuable information provided by the auxiliary information is its implied data clustering information. For instance, considering hashtags as auxiliary information, we can hypothesize that an Instagram image will be semantically more similar with the same hashtags. With this intuition, we present a two-stage weakly-supervised contrastive learning approach. The first stage is to cluster data according to its auxiliary information. The second stage is to learn similar representations within the same cluster and dissimilar representations for data from different clusters. Our empirical experiments suggest the following three contributions. First, compared to conventional self-supervised representations, the auxiliary-information-infused representations bring the performance closer to the supervised representations, which use direct downstream labels as supervision signals. Second, our approach performs the best in most cases, when comparing our approach with other baseline representation learning methods that also leverage auxiliary data information. Third, we show that our approach also works well with unsupervised constructed clusters (e.g., no auxiliary information), resulting in a strong unsupervised representation learning approach.
Large Language Models Can Be Strong Differentially Private Learners
Authors: Xuechen Li, Florian Tramer, Percy Liang, Tatsunori Hashimoto

Differentially Private (DP) learning has seen limited success for building large deep learning models of text, and straightforward attempts at applying Differentially Private Stochastic Gradient Descent (DP-SGD) to NLP tasks have resulted in large performance drops and high computational overhead.
We show that this performance drop can be mitigated with (1) the use of large pretrained language models; (2) non-standard hyperparameters that suit DP optimization; and (3) fine-tuning objectives which are aligned with the pretraining procedure.
With the above, we obtain NLP models that outperform state-of-the-art DP-trained models under the same privacy budget and strong non-private baselines---by directly fine-tuning pretrained models with DP optimization on moderately-sized corpora. 
To address the computational challenge of running DP-SGD with large Transformers, we propose a memory saving technique that allows clipping in DP-SGD to run without instantiating per-example gradients for any linear layer in the model. 
The technique enables privately training Transformers with almost the same memory cost as non-private training at a modest run-time overhead. 
Contrary to conventional wisdom that DP optimization fails at learning high-dimensional models (due to noise that scales with dimension) empirical results reveal that private learning with pretrained language models tends to not suffer from dimension-dependent performance degradation.
Code to reproduce results can be found at .
TRAIL: Near-Optimal Imitation Learning with Suboptimal Data
Authors: Mengjiao Yang, Sergey Levine, Ofir Nachum

In imitation learning, one aims to learn task-solving policies using access to near-optimal expert trajectories collected from the task environment. However, high-quality trajectories -- e.g., from human experts -- can be expensive to obtain in practical settings. On the contrary, it is often much easier to obtain large amounts of suboptimal trajectories which can nevertheless provide insight into the structure of the environment, showing what \emph{could} be done in the environment even if not what \emph{should} be done. Is it possible to formalize these conceptual benefits and devise algorithms to use offline datasets to yield \emph{provable} improvements to the sample-efficiency of imitation learning? In this work, we answer this question affirmatively and present training objectives which use an offline dataset to learn an approximate \emph{factored} dynamics model whose structure enables the extraction of a \emph{latent action space}. Our theoretical analysis shows that the learned latent action space can boost the sample-efficiency of downstream imitation learning, effectively reducing the need for large near-optimal expert datasets through the use of auxiliary non-expert data. We evaluate the practicality of our objective through experiments on a set of navigation and locomotion tasks. Our results verify the benefits suggested by our theory and show that our algorithms is able to recover near-optimal policies with fewer expert trajectories.
Dynamic Coattention Networks For Question Answering
Authors: Caiming Xiong, Victor Zhong, Richard Socher

Several deep learning models have been proposed for question answering. How- ever, due to their single-pass nature, they have no way to recover from local maxima corresponding to incorrect answers. To address this problem, we introduce the Dynamic Coattention Network (DCN) for question answering. The DCN first fuses co-dependent representations of the question and the document in order to focus on relevant parts of both. Then a dynamic pointer decoder iterates over potential answer spans. This iterative procedure enables the model to recover from initial local maxima corresponding to incorrect answers. On the Stanford question answering dataset, a single DCN model improves the previous state of the art from 71.0% F1 to 75.9%, while a DCN ensemble obtains 80.4% F1.
Sliced Kernelized Stein Discrepancy
Authors: Wenbo Gong, Yingzhen Li, José Miguel Hernández-Lobato

Kernelized Stein discrepancy (KSD), though being extensively used in goodness-of-fit tests and model learning, suffers from the curse-of-dimensionality. We address this issue by proposing the sliced Stein discrepancy and its scalable and kernelized variants, which employs kernel-based test functions defined on the optimal one-dimensional projections. When applied to goodness-of-fit tests, extensive experiments show the proposed discrepancy significantly outperforms KSD and various baselines in high dimensions. For model learning, we show its advantages by training an independent component analysis when compared with existing Stein discrepancy baselines. We further propose a novel particle inference method called sliced Stein variational gradient descent (S-SVGD) which alleviates the mode-collapse issue of SVGD in training variational autoencoders.
On the Convergence of mSGD and AdaGrad for Stochastic Optimization
Authors: ruinan Jin, Yu Xing, Xingkang He

As one of the most fundamental stochastic optimization algorithms, stochastic gradient descent (SGD) has been intensively developed and extensively applied in machine learning in the past decade. There have been some modified SGD-type algorithms, which outperform the SGD in many competitions and applications in terms of convergence rate and accuracy, such as momentum-based SGD (mSGD) and adaptive gradient algorithm (AdaGrad). Despite these empirical successes, the theoretical properties of these algorithms have not been well established due to technical difficulties. With this motivation, we focus on convergence analysis of mSGD and AdaGrad for any smooth (possibly non-convex) loss functions in stochastic optimization. First, we prove that the iterates of mSGD are asymptotically convergent to a connected set of stationary points with probability one, which is more general than existing works on subsequence convergence or convergence of time averages. Moreover, we prove that the loss function of mSGD decays at a certain rate faster than that of SGD. In addition, we prove the iterates of AdaGrad are asymptotically convergent to a connected set of stationary points with probability one. Also, this result extends the results from the literature on subsequence convergence and the convergence of time averages. Despite the generality of the above convergence results, we have relaxed some assumptions of gradient noises, convexity of loss functions, as well as boundedness of iterates.
Generating Liquid Simulations with Deformation-aware Neural Networks
Authors: Lukas Prantl, Boris Bonev, Nils Thuerey

We propose a novel approach for deformation-aware neural networks that learn the weighting and synthesis of dense volumetric deformation fields. Our method specifically targets the space-time representation of physical surfaces from liquid simulations. Liquids exhibit highly complex, non-linear behavior under changing simulation conditions such as different initial conditions. Our algorithm captures these complex phenomena in two stages: a first neural network computes a weighting function for a set of pre-computed deformations, while a second network directly generates a deformation field for refining the surface. Key for successful training runs in this setting is a suitable loss function that encodes the effect of the deformations, and a robust calculation of the corresponding gradients. To demonstrate the effectiveness of our approach, we showcase our method with several complex examples of flowing liquids with topology changes. Our representation makes it possible to rapidly generate the desired implicit surfaces. We have implemented a mobile application to demonstrate that real-time interactions with complex liquid effects are possible with our approach.
Regularized Inverse Reinforcement Learning
Authors: Wonseok Jeon, Chen-Yang Su, Paul Barde, Thang Doan, Derek Nowrouzezahrai, Joelle Pineau

Inverse Reinforcement Learning (IRL) aims to facilitate a learner’s ability to imitate expert behavior by acquiring reward functions that explain the expert’s decisions. Regularized IRLapplies strongly convex regularizers to the learner’s policy in order to avoid the expert’s behavior being rationalized by arbitrary constant rewards, also known as degenerate solutions. We propose tractable solutions, and practical methods to obtain them, for regularized IRL. Current methods are restricted to the maximum-entropy IRL framework, limiting them to Shannon-entropy regularizers, as well as proposing solutions that are intractable in practice.  We present theoretical backing for our proposed IRL method’s applicability to both discrete and continuous controls, empirically validating our performance on a variety of tasks.
Learning Disentangled Representation by Exploiting Pretrained Generative Models:  A Contrastive Learning View
Authors: Xuanchi Ren, Tao Yang, Yuwang Wang, Wenjun Zeng

From the intuitive notion of disentanglement, the image variations corresponding to different generative factors should be distinct from each other, and the disentangled representation should reflect those variations with separate dimensions. To discover the generative factors and learn disentangled representation, previous methods typically leverage an extra regularization term when learning to generate realistic images. However, the term usually results in a trade-off between disentanglement and generation quality. For the generative models pretrained without any disentanglement term, the generated images show semantically meaningful variations when traversing along different directions in the latent space. Based on this observation, we argue that it is possible to mitigate the trade-off by (i) leveraging the pretrained generative models with high generation quality, (ii) focusing on discovering the traversal directions as generative factors for disentangled representation learning. To achieve this, we propose Disentaglement via Contrast (DisCo) as a framework to model the variations based on the target disentangled representations, and contrast the variations to jointly discover disentangled directions and learn disentangled representations. DisCo achieves the state-of-the-art disentangled representation learning and distinct direction discovering, given pretrained non-disentangled generative models including GAN, VAE, and Flow. Source code is at https://github.com/xrenaa/DisCo.