nils-herrmann/clean_scirepeval huggingface dataset:
Foundations of Symbolic Languages for Model Interpretability
Authors: Marcelo Arenas, Daniel Báez, Pablo Barcelo, Jorge Pérez, Bernardo Subercaseaux

Several queries and scores have recently been proposed to explain individual predictions over ML models. Examples include queries based on “anchors”, which are parts of an instance that are sufficient to justify its classification, and “feature-perturbation” scores such as SHAP. Given the need for flexible, reliable, and easy-to-apply interpretability methods for ML models, we foresee the need for developing declarative languages to naturally specify different explainability queries. We do this in a principled way by rooting such a language in a logic called FOIL, which allows for expressing many simple but important explainability queries, and might serve as a core for more expressive interpretability languages. We study the computational complexity of FOIL queries over two classes of ML models often deemed to be easily interpretable: decision trees and more general decision diagrams. Since the number of possible inputs for an ML model is exponential in its dimension, tractability of the FOIL evaluation problem is delicate but can be achieved by either restricting the structure of the models, or the fragment of FOIL being evaluated.  We also present a prototype implementation of FOIL wrapped in a high-level declarative language and perform experiments showing that such a language can be used in practice.
Learning with Algorithmic Supervision via Continuous Relaxations
Authors: Felix Petersen, Christian Borgelt, Hilde Kuehne, Oliver Deussen

The integration of algorithmic components into neural architectures has gained increased attention recently, as it allows training neural networks with new forms of supervision such as ordering constraints or silhouettes instead of using ground truth labels. Many approaches in the field focus on the continuous relaxation of a specific task and show promising results in this context. But the focus on single tasks also limits the applicability of the proposed concepts to a narrow range of applications. In this work, we build on those ideas to propose an approach that allows to integrate algorithms into end-to-end trainable neural network architectures based on a general approximation of discrete conditions. To this end, we relax these conditions in control structures such as conditional statements, loops, and indexing, so that resulting algorithms are smoothly differentiable. To obtain meaningful gradients, each relevant variable is perturbed via logistic distributions and the expectation value under this perturbation is approximated. We evaluate the proposed continuous relaxation model on four challenging tasks and show that it can keep up with relaxations specifically designed for each individual task.
Wasserstein Flow Meets Replicator Dynamics: A Mean-Field Analysis of Representation Learning in Actor-Critic
Authors: Yufeng Zhang, Siyu Chen, Zhuoran Yang, Michael Jordan, Zhaoran Wang

Actor-critic  (AC) algorithms, empowered by neural networks, have had significant empirical success in recent years. However, most of the existing theoretical support for AC algorithms focuses on the case of linear function approximations, or linearized neural networks, where the feature representation is fixed throughout training. Such a limitation fails to capture the key aspect of representation learning in neural AC, which is pivotal in practical problems. In this work, we take a mean-field perspective on the evolution and convergence of feature-based neural AC. Specifically, we consider a version of  AC where the actor and critic are represented by overparameterized two-layer neural networks and are updated with two-timescale learning rates. The critic is updated by temporal-difference (TD) learning with a larger stepsize while the actor is updated via proximal policy optimization (PPO) with a smaller stepsize. In the continuous-time and infinite-width limiting regime, when the timescales are properly separated, we prove that neural AC finds the globally optimal policy at a sublinear rate. Additionally,  we prove that the feature representation induced by the critic network is allowed to evolve within a neighborhood of the initial one.
Uniform Convergence of Interpolators: Gaussian Width, Norm Bounds and Benign Overfitting
Authors: Frederic Koehler, Lijia Zhou, Danica J. Sutherland, Nathan Srebro

We consider interpolation learning in high-dimensional linear regression with Gaussian data, and prove a generic uniform convergence guarantee on the generalization error of interpolators in an arbitrary hypothesis class in terms of the class’s Gaussian width.  Applying the generic bound to Euclidean norm balls recovers the consistency result of Bartlett et al. (2020) for minimum-norm interpolators, and confirms a prediction of Zhou et al. (2020) for near-minimal-norm interpolators in the special case of Gaussian data.  We demonstrate the generality of the bound by applying it to the simplex, obtaining a novel consistency result for minimum $\ell_1$-norm interpolators (basis pursuit). Our results show how norm-based generalization bounds can explain and be used to analyze benign overfitting, at least in some settings.
Deep Extrapolation for Attribute-Enhanced Generation
Authors: Alvin Chan, Ali Madani, Ben Krause, Nikhil Naik

Attribute extrapolation in sample generation is challenging for deep neural networks operating beyond the training distribution. We formulate a new task for extrapolation in sequence generation, focusing on natural language and proteins, and propose GENhance, a generative framework that enhances attributes through a learned latent space. Trained on movie reviews and a computed protein stability dataset, GENhance can generate strongly-positive text reviews and highly stable protein sequences without being exposed to similar data during training. We release our benchmark tasks and models to contribute to the study of generative modeling extrapolation and data-driven design in biology and chemistry.
Combining Recurrent, Convolutional, and Continuous-time Models with Linear State Space Layers
Authors: Albert Gu, Isys Johnson, Karan Goel, Khaled Kamal Saab, Tri Dao, Atri Rudra, Christopher Re

Recurrent neural networks (RNNs), temporal convolutions, and neural differential equations (NDEs) are popular families of deep learning models for time-series data, each with unique strengths and tradeoffs in modeling power and computational efficiency.  We introduce a simple sequence model inspired by control systems that generalizes these approaches while addressing their shortcomings.  The Linear State-Space Layer (LSSL) maps a sequence $u \mapsto y$ by simply simulating a linear continuous-time state-space representation $\dot{x} = Ax + Bu, y = Cx + Du$.  Theoretically, we show that LSSL models are closely related to the three aforementioned families of models and inherit their strengths.  For example, they generalize convolutions to continuous-time, explain common RNN heuristics, and share features of NDEs such as time-scale adaptation.  We then incorporate and generalize recent theory on continuous-time memorization to introduce a trainable subset of structured matrices $A$ that endow LSSLs with long-range memory.  Empirically, stacking LSSL layers into a simple deep neural network obtains state-of-the-art results across time series benchmarks for long dependencies in sequential image classification, real-world healthcare regression tasks, and speech.  On a difficult speech classification task with length-16000 sequences, LSSL outperforms prior approaches by 24 accuracy points, and even outperforms baselines that use hand-crafted features on 100x shorter sequences.
Online Active Learning with Surrogate Loss Functions
Authors: Giulia DeSalvo, Claudio Gentile, Tobias Sommer Thune

We derive a novel active learning algorithm in the streaming setting for binary classification tasks. The algorithm leverages 
weak labels to minimize the number of label requests, and trains a model to optimize a surrogate loss on a resulting set of labeled and 
weak-labeled points. Our algorithm jointly admits two crucial properties: theoretical guarantees in the general agnostic setting and a strong empirical performance. Our theoretical analysis shows that the algorithm attains favorable generalization and label complexity bounds, while our empirical study on 18 real-world datasets demonstrate that the algorithm outperforms standard baselines, including the Margin Algorithm, or  Uncertainty Sampling, a high-performing active learning algorithm favored by practitioners.
Global Convergence of Multi-Agent Policy Gradient in Markov Potential Games
Authors: Stefanos Leonardos, Will Overman, Ioannis Panageas, Georgios Piliouras

Potential games are arguably one of the most important and widely studied classes of normal form games. They define the archetypal setting of multi-agent coordination as all agent utilities are perfectly aligned with each other via a common potential function. Can this intuitive framework be transplanted in the setting of Markov Games? What are the similarities and differences between multi-agent coordination with and without state dependence? We present a novel definition of Markov Potential Games (MPG) that generalizes prior attempts at capturing complex stateful multi-agent coordination. Counter-intuitively, insights from normal-form potential games do not carry over as MPGs can consist of settings where state-games can be zero-sum games. In the opposite direction, Markov games where every state-game is a potential game are not necessarily MPGs. Nevertheless, MPGs showcase standard desirable properties such as the existence of deterministic Nash policies. In our main technical result, we prove fast convergence of independent policy gradient to Nash policies by adapting recent gradient dominance property arguments developed for single agent MDPs to multi-agent learning settings.
USCO-Solver: Solving Undetermined Stochastic Combinatorial Optimization Problems
Authors: Guangmo Tong

Real-world decision-making systems are often subject to uncertainties that have to be resolved through observational data. Therefore, we are frequently confronted with combinatorial optimization problems of which the objective function is unknown and thus has to be debunked using empirical evidence. In contrast to the common practice that relies on a learning-and-optimization strategy, we consider the regression between combinatorial spaces, aiming to infer high-quality optimization solutions from samples of input-solution pairs -- without the need to learn the objective function. Our main deliverable is a universal solver that is able to handle abstract undetermined stochastic combinatorial optimization problems. For learning foundations, we present learning-error analysis under the PAC-Bayesian framework using a new margin-based analysis. In empirical studies, we demonstrate our design using proof-of-concept experiments, and compare it with other methods that are potentially applicable. Overall, we obtain highly encouraging experimental results for several classic combinatorial problems on both synthetic and real-world datasets.
The Emergence of Objectness: Learning Zero-shot Segmentation from Videos
Authors: Runtao Liu, Zhirong Wu, Stella Yu, Stephen Lin

Humans can easily detect and segment moving objects simply by observing how they move, even without knowledge of object semantics. Inspired by this, we develop a zero-shot unsupervised approach for learning object segmentations. The model comprises two visual pathways: an appearance pathway that segments individual RGB images into coherent object regions, and a motion pathway that predicts the flow vector for each region between consecutive video frames. The two pathways jointly reconstruct a new representation called segment flow. This decoupled representation of appearance and motion is trained in a self-supervised manner to reconstruct one frame from another.
When pretrained on an unlabeled video corpus, the model can be useful for a variety of applications, including 1) primary object segmentation from a single image in a zero-shot fashion; 2) moving object segmentation from a video with unsupervised test-time adaptation; 3) image semantic segmentation by supervised fine-tuning on a labeled image dataset. We demonstrate encouraging experimental results on all of these tasks using  pretrained models.
Learning Large Neighborhood Search Policy for Integer Programming
Authors: Yaoxin Wu, Wen Song, Zhiguang Cao, Jie Zhang

We propose a deep reinforcement learning (RL) method to learn large neighborhood search (LNS) policy for integer programming (IP). The RL policy is trained as the destroy operator to select a subset of variables at each step, which is reoptimized by an IP solver as the repair operator. However, the combinatorial number of variable subsets prevents direct application of typical RL algorithms. To tackle this challenge, we represent all subsets by factorizing them into binary decisions on each variable. We then design a neural network to learn policies for each variable in parallel, trained by a customized actor-critic algorithm. We evaluate the proposed method on four representative IP problems. Results show that it can find better solutions than SCIP in much less time, and significantly outperform other LNS baselines with the same runtime. Moreover, these advantages notably persist when the policies generalize to larger problems. Further experiments with Gurobi also reveal that our method can outperform this state-of-the-art commercial solver within the same time limit.
Neural Routing by Memory
Authors: Kaipeng Zhang, Zhenqiang Li, Zhifeng Li, Wei Liu, Yoichi Sato

Recent Convolutional Neural Networks (CNNs) have achieved significant success by stacking multiple convolutional blocks, named procedures in this paper, to extract semantic features. However, they use the same procedure sequence for all inputs, regardless of the intermediate features.
This paper proffers a simple yet effective idea of constructing parallel procedures and assigning similar intermediate features to the same specialized procedures in a divide-and-conquer fashion. It relieves each procedure's learning difficulty and thus leads to superior performance. 
Specifically, we propose a routing-by-memory mechanism for existing CNN architectures. In each stage of the network, we introduce parallel Procedural Units (PUs). A PU consists of a memory head and a procedure. The memory head maintains a summary of a type of features. For an intermediate feature, we search its closest memory and forward it to the corresponding procedure in both training and testing. In this way, different procedures are tailored to different features and therefore tackle them better.
Networks with the proposed mechanism can be trained efficiently using a four-step training strategy. Experimental results show that our method improves VGGNet, ResNet, and EfficientNet's accuracies on Tiny ImageNet, ImageNet, and CIFAR-100 benchmarks with a negligible extra computational cost.
Robust Implicit Networks via Non-Euclidean Contractions
Authors: Saber Jafarpour, Alexander Davydov, Anton Proskurnikov, Francesco Bullo

Implicit neural networks, a.k.a., deep equilibrium networks, are a class of implicit-depth learning models where function evaluation is performed by solving a fixed point equation. They generalize classic feedforward models and are equivalent to infinite-depth weight-tied feedforward networks. While implicit models show improved accuracy and significant reduction in memory consumption, they can suffer from ill-posedness and convergence instability.

This paper provides a new framework, which we call Non-Euclidean Monotone Operator Network (NEMON), to design well-posed and robust implicit neural networks based upon contraction theory for the non-Euclidean norm $\ell_\infty$. Our framework includes (i) a novel condition for well-posedness based on one-sided Lipschitz constants, (ii) an average iteration for computing fixed-points, and (iii) explicit estimates on input-output Lipschitz constants. Additionally, we design a training problem with the well-posedness condition and the average iteration as constraints and, to achieve robust models, with the input-output Lipschitz constant as a regularizer. Our $\ell_\infty$ well-posedness condition leads to a larger polytopic training search space than existing conditions and our average iteration enjoys accelerated convergence. Finally, we evaluate our framework in image classification through the MNIST and the CIFAR-10 datasets. Our numerical results demonstrate improved accuracy and robustness of the implicit models with smaller input-output Lipschitz bounds. Code is available at https://github.com/davydovalexander/Non-Euclidean_Mon_Op_Net.
Generalizable Imitation Learning from Observation via Inferring Goal Proximity
Authors: Youngwoon Lee, Andrew Szot, Shao-Hua Sun, Joseph J Lim

Task progress is intuitive and readily available task information that can guide an agent closer to the desired goal. Furthermore, a task progress estimator can generalize to new situations. From this intuition, we propose a simple yet effective imitation learning from observation method for a goal-directed task using a learned goal proximity function as a task progress estimator for better generalization to unseen states and goals. We obtain this goal proximity function from expert demonstrations and online agent experience, and then use the learned goal proximity as a dense reward for policy training. We demonstrate that our proposed method can robustly generalize compared to prior imitation learning methods on a set of goal-directed tasks in navigation, locomotion, and robotic manipulation, even with demonstrations that cover only a part of the states.
Be Confident! Towards Trustworthy Graph Neural Networks via Confidence Calibration
Authors: Xiao Wang, Hongrui Liu, Chuan Shi, Cheng Yang

Despite Graph Neural Networks (GNNs) have achieved remarkable accuracy, whether the results are trustworthy is still unexplored. Previous studies suggest that many modern neural networks are over-confident on the predictions, however, surprisingly, we discover that GNNs are primarily in the opposite direction, i.e., GNNs are under-confident. Therefore, the confidence calibration for GNNs is highly desired. In this paper, we propose a novel trustworthy GNN model by designing a topology-aware post-hoc calibration function. Specifically, we first verify that the confidence distribution in a graph has homophily property, and this finding inspires us to design a calibration GNN model (CaGCN) to learn the calibration function. CaGCN is able to obtain a unique transformation from logits of GNNs to the calibrated confidence for each node, meanwhile, such transformation is able to preserve the order between classes, satisfying the accuracy-preserving property. Moreover, we apply the calibration GNN to self-training framework, showing that more trustworthy pseudo labels can be obtained with the calibrated confidence and further improve the performance. Extensive experiments demonstrate the effectiveness of our proposed model in terms of both calibration and accuracy.
Graph Neural Networks with Local Graph  Parameters
Authors: Pablo Barcelo, Floris Geerts, Juan L Reutter, Maksimilian Ryschkov

Various recent proposals increase the distinguishing power of Graph Neural Networks (GNNs) by propagating features between k-tuples of vertices. The distinguishing power of these “higher-order” GNNs is known to be bounded by the k-dimensional Weisfeiler-Leman (WL) test, yet their O(n^k) memory requirements limit their applicability. Other proposals infuse GNNs with local higher-order graph structural information from the start, hereby inheriting the desirable O(n) memory requirement from GNNs at the cost of a one-time, possibly non-linear, preprocessing step. We propose local graph parameter enabled GNNs as a framework for studying the latter kind of approaches and precisely characterize their distinguishing power, in terms of a variant of the WL test, and in terms of the graph structural properties that they can take into account. Local graph parameters can be added to any GNN architecture, and are cheap to compute. In terms of expressive power, our proposal lies in the middle of GNNs and their higher-order counterparts. Further, we propose several techniques to aide in choosing the right local graph parameters. Our results connect GNNs with deep results in finite model theory and finite variable logics. Our experimental evaluation shows that adding local graph parameters often has a positive effect for a variety of GNNs, datasets and graph learning tasks.
Integrating Tree Path in Transformer for Code Representation
Authors: Han Peng, Ge Li, Wenhan Wang, Yunfei Zhao, Zhi Jin

Learning distributed representation of source code requires modelling its syntax and semantics. Recent state-of-the-art models leverage highly structured source code representations, such as the syntax trees and paths therein. In this paper, we investigate two representative path encoding methods shown in previous research work and integrate them into the attention module of Transformer. We draw inspiration from the ideas of positional encoding and modify them to incorporate these path encoding. Specifically, we encode both the pairwise path between tokens of source code and the path from the leaf node to the tree root for each token in the syntax tree. We explore the interaction between these two kinds of paths by integrating them into the unified Transformer framework. The detailed empirical study for path encoding methods also leads to our novel state-of-the-art representation model TPTrans, which finally outperforms strong baselines. Extensive experiments and ablation studies on code summarization across four different languages demonstrate the effectiveness of our approaches. We release our code at \url{https://github.com/AwdHanPeng/TPTrans}.
Nonuniform Negative Sampling and Log Odds Correction with Rare Events Data
Authors: HaiYing Wang, Aonan Zhang, Chong Wang

We investigate the issue of parameter estimation with nonuniform negative sampling for imbalanced data. We first prove that, with imbalanced data, the available information about unknown parameters is only tied to the relatively small number of positive instances, which justifies the usage of negative sampling. However, if the negative instances are subsampled to the same level of the positive cases, there is information loss. To maintain more information, we derive the asymptotic distribution of a general inverse probability weighted (IPW) estimator and obtain the optimal sampling probability that minimizes its variance. To further improve the estimation efficiency over the IPW method, we propose a likelihood-based estimator by correcting log odds for the sampled data and prove that the improved estimator has the smallest asymptotic variance among a large class of estimators. It is also more robust to pilot misspecification. We validate our approach on simulated data as well as a real click-through rate dataset with more than 0.3 trillion instances, collected over a period of a month. Both theoretical and empirical results demonstrate the effectiveness of our method.