DeepNLP/ICLR-2023-Accepted-Papers huggingface dataset:
ChordMixer: A Scalable Neural Attention Model for Sequences with Different Length
Authors: Ruslan Khalitov,Tong Yu,Lei Cheng,Zhirong Yang

Sequential data naturally have different lengths in many domains, with some very long sequences. As an important modeling tool, neural attention should capture long-range interaction in such sequences. However, most existing neural attention models admit only short sequences, or they have to employ chunking or padding to enforce a constant input length. Here we propose a simple neural network building block called ChordMixer which can model the attention for long sequences with variable lengths. Each ChordMixer block consists of a position-wise rotation layer without learnable parameters and an element-wise MLP layer. Repeatedly applying such blocks forms an effective network backbone that mixes the input signals towards the learning targets. We have tested ChordMixer on the synthetic adding problem, long document classification, and DNA sequence-based taxonomy classification. The experiment results show that our method substantially outperforms other neural attention models.
Boosting Adversarial Transferability using Dynamic Cues
Authors: Muzammal Naseer,Ahmad Mahmood,Salman Khan,Fahad Khan

The transferability of adversarial perturbations between image models has been extensively studied. In this case, an attack is generated from a known surrogate \eg, the ImageNet trained model, and transferred to change the decision of an unknown (black-box) model trained on an image dataset. However, attacks generated from image models do not capture the dynamic nature of a moving object or a changing scene due to a lack of temporal cues within image models. This leads to reduced transferability of adversarial attacks from representation-enriched \emph{image} models such as Supervised Vision Transformers (ViTs), Self-supervised ViTs (\eg, DINO), and Vision-language models (\eg, CLIP) to black-box \emph{video} models. In this work, we induce dynamic cues within the image models without sacrificing their original performance on images. To this end, we optimize \emph{temporal prompts} through frozen image models to capture motion dynamics. Our temporal prompts are the result of a learnable transformation that allows optimizing for temporal gradients during an adversarial attack to fool the motion dynamics. Specifically, we introduce spatial (image) and temporal (video) cues within the same source model through task-specific prompts. Attacking such prompts maximizes the adversarial transferability from image-to-video and image-to-image models using the attacks designed for image models. As an example, an iterative attack launched from image model Deit-B with temporal prompts reduces generalization (top1 \% accuracy) of a video model by 35\% on Kinetics-400. Our approach also improves adversarial transferability to image models by 9\% on ImageNet w.r.t the current state-of-the-art approach. Our attack results indicate that the attacker does not need specialized architectures, \eg, divided space-time attention, 3D convolutions, or multi-view convolution networks for different data modalities. Image models are effective surrogates to optimize an adversarial attack to fool black-box models in a changing environment over time. Code is available at \url{https://bit.ly/3Xd9gRQ}
Static Prediction of Runtime Errors by Learning to Execute Programs with External Resource Descriptions
Authors: David Bieber,Rishab Goel,Dan Zheng,Hugo Larochelle,Daniel Tarlow

The execution behavior of a program often depends on external resources, such as program inputs or file contents, and so the program cannot be run in isolation. Nevertheless, software developers benefit from fast iteration loops where automated tools identify errors as early as possible, even before programs can be compiled and run. This presents an interesting machine learning challenge: can we predict runtime errors in a "static" setting, where program execution is not possible? Here, we introduce a competitive programming dataset and task for predicting runtime errors, which we show is difficult for generic models like Transformers. We approach this task by developing an interpreter-inspired architecture with an inductive bias towards mimicking program executions, which models exception handling and "learns to execute" descriptions of external resources. Surprisingly, we show that the model can also predict the locations of errors, despite being trained only on labels indicating error presence or absence and kind. In total, we present a practical and difficult-yet-approachable challenge problem related to learning program execution behavior and we demonstrate promising new capabilities of interpreter-inspired machine learning models for code.
Matching receptor to odorant with protein language and graph neural networks
Authors: Matej Hladiš,Maxence Lalis,Sebastien Fiorucci,Jérémie Topin

Odor perception in mammals is triggered by interactions between volatile organic compounds and a subset of hundreds of proteins called olfactory receptors (ORs). Molecules activate these receptors in a complex combinatorial coding allowing mammals to discriminate a vast number of chemical stimuli. Recently, ORs have gained attention as new therapeutic targets following the discovery of their involvement in other physiological processes and diseases. To date, predicting molecule-induced activation for ORs is highly challenging since $43\%$ of ORs have no identified active compound. In this work, we combine [CLS] token from protBERT with a molecular graph and propose a tailored GNN architecture incorporating inductive biases from the protein-molecule binding. We abstract the biological process of protein-molecule activation as the injection of a molecule into a protein-specific environment. On a newly gathered dataset of $46$ $700$ OR-molecule pairs, this model outperforms state-of-the-art models on drug-target interaction prediction as well as standard GNN baselines. Moreover, by incorporating non-bonded interactions the model is able to work with mixtures of compounds. Finally, our predictions reveal a similar activation pattern for molecules within a given odor family, which is in agreement with the theory of combinatorial coding in olfaction.
SGDA with shuffling: faster convergence for nonconvex-PŁ minimax optimization
Authors: Hanseul Cho,Chulhee Yun

Stochastic gradient descent-ascent (SGDA) is one of the main workhorses for solving finite-sum minimax optimization problems. Most practical implementations of SGDA randomly reshuffle components and sequentially use them (i.e., without-replacement sampling); however, there are few theoretical results on this approach for minimax algorithms, especially outside the easier-to-analyze (strongly-)monotone setups. To narrow this gap, we study the convergence bounds of SGDA with random reshuffling (SGDA-RR) for smooth nonconvex-nonconcave objectives with Polyak-{\L}ojasiewicz (P{\L}) geometry. We analyze both simultaneous and alternating SGDA-RR for nonconvex-P{\L} and primal-P{\L}-P{\L} objectives, and obtain convergence rates faster than with-replacement SGDA. Our rates extend to mini-batch SGDA-RR, recovering known rates for full-batch gradient descent-ascent (GDA). Lastly, we present a comprehensive lower bound for GDA with an arbitrary step-size ratio, which matches the full-batch upper bound for the primal-P{\L}-P{\L} case.
MOAT: Alternating Mobile Convolution and Attention Brings Strong Vision Models
Authors: Chenglin Yang,Siyuan Qiao,Qihang Yu,Xiaoding Yuan,Yukun Zhu,Alan Yuille,Hartwig Adam,Liang-Chieh Chen

This paper presents MOAT, a family of neural networks that build on top of MObile convolution (i.e., inverted residual blocks) and ATtention. Unlike the current works that stack separate mobile convolution and transformer blocks, we effectively merge them into a MOAT block. Starting with a standard Transformer block, we replace its multi-layer perceptron with a mobile convolution block, and further reorder it before the self-attention operation. The mobile convolution block not only enhances the network representation capacity, but also produces better downsampled features. Our conceptually simple MOAT networks are surprisingly effective, achieving 89.1% / 81.5% top-1 accuracy on ImageNet-1K / ImageNet-1K-V2 with ImageNet-22K pretraining. Additionally, MOAT can be seamlessly applied to downstream tasks that require large resolution inputs by simply converting the global attention to window attention. Thanks to the mobile convolution that effectively exchanges local information between pixels (and thus cross-windows), MOAT does not need the extra window-shifting mechanism. As a result, on COCO object detection, MOAT achieves 59.2% AP$^{\text{box}}$ with 227M model parameters (single-scale inference, and hard NMS), and on ADE20K semantic segmentation, MOAT attains 57.6% mIoU with 496M model parameters (single-scale inference). Finally, the tiny-MOAT family, obtained by simply reducing the channel sizes, also surprisingly outperforms several mobile-specific transformer-based models on ImageNet. The tiny-MOAT family is also benchmarked on downstream tasks, serving as a baseline for the community. We hope our simple yet effective MOAT will inspire more seamless integration of convolution and self-attention. Code is publicly available.
Part-Based Models Improve Adversarial Robustness
Authors: Chawin Sitawarin,Kornrapat Pongmala,Yizheng Chen,Nicholas Carlini,David Wagner

We show that combining human prior knowledge with end-to-end learning can improve the robustness of deep neural networks by introducing a part-based model for object classification. We believe that the richer form of annotation helps guide neural networks to learn more robust features without requiring more samples or larger models. Our model combines a part segmentation model with a tiny classifier and is trained end-to-end to simultaneously segment objects into parts and then classify the segmented object. Empirically, our part-based models achieve both higher accuracy and higher adversarial robustness than a ResNet-50 baseline on all three datasets. For instance, the clean accuracy of our part models is up to 15 percentage points higher than the baseline's, given the same level of robustness. Our experiments indicate that these models also reduce texture bias and yield better robustness against common corruptions and spurious correlations. The code is publicly available at https://github.com/chawins/adv-part-model.
PGrad: Learning Principal Gradients For Domain Generalization
Authors: Zhe Wang,Jake Grigsby,Yanjun Qi

Machine learning models fail to perform when facing out-of-distribution (OOD) domains, a challenging task known as domain generalization (DG). In this work, we develop a novel DG training strategy, we call PGrad, to learn a robust gradient direction, improving models' generalization ability on unseen domains.  The proposed gradient aggregates the principal directions of a sampled roll-out optimization trajectory that measures the training dynamics across all training domains. PGrad gradient design forces the DG training to ignore domain-dependent noise signals and updates all training domains with a robust direction covering main components of parameter dynamics.  We further improve PGrad via bijection-based computational refinement and directional plus length-based calibrations. Our theoretical proof connects PGrad to the spectral analysis of Hessian in training neural networks. Experiments on DomainBed and WILDS benchmarks demonstrate that our approach effectively enables robust DG optimization and leads to smoothly decreased loss curves.  Empirically, PGrad achieves competitive results across seven datasets, demonstrating its efficacy across both synthetic and real-world distributional shifts.
Extremely Simple Activation Shaping for Out-of-Distribution Detection
Authors: Andrija Djurisic,Nebojsa Bozanic,Arjun Ashok,Rosanne Liu

The separation between training and deployment of machine learning models implies that not all scenarios encountered in deployment can be anticipated during training, and therefore relying solely on advancements in training has its limits. Out-of-distribution (OOD) detection is an important area that stress-tests a model’s ability to handle unseen situations: Do models know when they don’t know? Existing OOD detection methods either incur extra training steps, additional data or make nontrivial modifications to the trained network. In contrast, in this work, we propose an extremely simple, post-hoc, on-the-fly activation shaping method, ASH, where a large portion (e.g. 90%) of a sample’s activation at a late layer is removed, and the rest (e.g. 10%) simplified or lightly adjusted. The shaping is applied at inference time, and does not require any statistics calculated from training data. Experiments show that such a simple treatment enhances in-distribution and out- of-distribution sample distinction so as to allow state-of-the-art OOD detection on ImageNet, and does not noticeably deteriorate the in-distribution accuracy. Video, animation and code can be found at: https://andrijazz.github.io/ash.
Statistical Guarantees for Consensus Clustering
Authors: Zhixin Zhou,Gautam Dudeja,Arash A Amini

Consider the problem of clustering $n$ objects. One can apply multiple algorithms to produce $N$ potentially different clustersings of the same objects, that is, partitions of the $n$ objects into $K$ groups. Even a single randomized algorithm can output different clusterings. This often happens when one samples from the posterior of a Bayesian model, or runs multiple MCMC chains from random initializations. A natural task is then to form a consensus among these different clusterings. The challenge in an unsupervised setting is that the optimal matching between clusters of different inputs is unknown. We model this problem as finding a barycenter (also known as Fr\'{e}chet mean) relative to the misclassification rate. We show that by lifting the problem to the space of association matrices, one can derive aggregation algorithms that circumvent the knowledge of the optimal matchings. We analyze the statistical performance of aggregation algorithms under a stochastic label perturbation model, and show that a $K$-means type algorithm followed by a local refinement step can achieve near optimal performance, with a rate that decays exponentially fast in $N$. Numerical experiments show the effectiveness of the proposed methods.
Expressive Monotonic Neural Networks
Authors: Niklas Nolte,Ouail Kitouni,Mike Williams

The monotonic dependence of the outputs of a neural network on some of its inputs is a crucial inductive bias in many scenarios where domain knowledge dictates such behavior. This is especially important for interpretability and fairness considerations. In a broader context, scenarios in which monotonicity is important can be found in finance, medicine, physics, and other disciplines. It is thus desirable to build neural network architectures that implement this inductive bias provably. In this work, we propose a weight-constrained architecture with a single residual connection to achieve exact monotonic dependence in any subset of the inputs. The weight constraint scheme directly controls the Lipschitz constant of the neural network and thus provides the additional benefit of robustness. Compared to currently existing techniques used for monotonicity, our method is simpler in implementation and in theory foundations, has negligible computational overhead, is guaranteed to produce monotonic dependence, and is highly expressive. We show how the algorithm is used to train powerful, robust, and interpretable discriminators that achieve competitive performance compared to current state-of-the-art methods across various benchmarks, from social applications to the classification of the decays of subatomic particles produced at the CERN Large Hadron Collider.
Active Image Indexing
Authors: Pierre Fernandez,Matthijs Douze,Herve Jegou,Teddy Furon

Image copy detection and retrieval from large databases leverage two components. First, a neural network maps an image to a vector representation, that is relatively robust to various transformations of the image. Second, an efficient but approximate similarity search algorithm trades scalability (size and speed) against quality of the search, thereby introducing a source of error. 
This paper improves the robustness of image copy detection with active indexing, that optimizes the interplay of these two components.  We reduce the quantization loss of a given image representation by making imperceptible changes to the image before its release. The loss is back-propagated through the deep neural network back to the image, under perceptual constraints. These modifications make the image more retrievable. 
Our experiments show that the retrieval and copy detection of activated images is significantly improved. For instance, activation improves by $+40\%$ the Recall1@1 on various image transformations, and for several popular indexing structures based on product quantization and locality sensitivity hashing.
Learning Simultaneous Navigation and Construction in Grid Worlds 
Authors: Wenyu Han,Haoran Wu,Eisuke Hirota,Alexander Gao,Lerrel Pinto,Ludovic Righetti,Chen Feng

We propose to study a new learning task, mobile construction, to enable an agent to build designed structures in 1/2/3D grid worlds while navigating in the same evolving environments. Unlike existing robot learning tasks such as visual navigation and object manipulation, this task is challenging because of the interdependence between accurate localization and strategic construction planning. In pursuit of generic and adaptive solutions to this partially observable Markov decision process (POMDP) based on deep reinforcement learning (RL), we design
a Deep Recurrent Q-Network (DRQN) with explicit recurrent position estimation in this dynamic grid world. Our extensive experiments show that pre-training this position estimation module before Q-learning can significantly improve the construction performance measured by the intersection-over-union score, achieving the best results in our benchmark of various baselines including model-free and model-based RL, a handcrafted SLAM-based policy, and human players. Our code is available at: https://ai4ce.github.io/SNAC/.
Learning to CROSS exchange to solve min-max vehicle routing problems
Authors: Minjun Kim,Junyoung Park,Jinkyoo Park

CROSS exchange (CE), a meta-heuristic that solves various vehicle routing problems (VRPs), improves the solutions of VRPs by swapping the sub-tours of the vehicles. Inspired by CE, we propose Neuro CE (NCE), a fundamental operator of \textit{learned} meta-heuristic, to solve various min-max VRPs while overcoming the limitations of CE, i.e., the expensive $\mathcal{O}(n^4)$ search cost. NCE employs graph neural network to predict the cost-decrements (i.e., results of CE searches) and utilizes the predicted cost-decrements to guide the selection of sub-tours for swapping, while reducing the search cost to $\mathcal{O}(n^2)$. As the learning objective of NCE is to predict the cost-decrement, the training can be simply done in a supervised fashion, whose training samples can be easily collected. Despite the simplicity of NCE, numerical results show that the NCE trained with min-max flexible multi-depot VRP (min-max FMDVRP) outperforms the meta-heuristic baselines. More importantly, it significantly outperforms the neural baselines when solving distinctive special cases of min-max FMDVRP (e.g., min-max MDVRP, min-max mTSP, min-max CVRP) without additional training.
PandA: Unsupervised Learning of Parts and Appearances in the Feature Maps of GANs
Authors: James Oldfield,Christos Tzelepis,Yannis Panagakis,Mihalis Nicolaou,Ioannis Patras

Recent advances in the understanding of Generative Adversarial Networks (GANs) have led to remarkable progress in visual editing and synthesis tasks, capitalizing on the rich semantics that are embedded in the latent spaces of pre-trained GANs. However, existing methods are often tailored to specific GAN architectures and are limited to either discovering global semantic directions that do not facilitate localized control, or require some form of supervision through manually provided regions or segmentation masks. In this light, we present an architecture-agnostic approach that jointly discovers factors representing spatial parts and their appearances in an entirely unsupervised fashion. These factors are obtained by applying a semi-nonnegative tensor factorization on the feature maps, which in turn enables context-aware local image editing with pixel-level control. In addition, we show that the discovered appearance factors correspond to saliency maps that localize concepts of interest, without using any labels. Experiments on a wide range of GAN architectures and datasets show that, in comparison to the state of the art, our method is far more efficient in terms of training time and, most importantly, provides much more accurate localized control. Our code is available at: https://github.com/james-oldfield/PandA.
Compositional Law Parsing with Latent Random Functions
Authors: Fan Shi,Bin Li,Xiangyang Xue

Human cognition has compositionality. We understand a scene by decomposing the scene into different concepts (e.g., shape and position of an object) and learning the respective laws of these concepts, which may be either natural (e.g., laws of motion) or man-made (e.g., laws of a game). The automatic parsing of these laws indicates the model's ability to understand the scene, which makes law parsing play a central role in many visual tasks. This paper proposes a deep latent variable model for Compositional LAw Parsing (CLAP), which achieves the human-like compositionality ability through an encoding-decoding architecture to represent concepts in the scene as latent variables. CLAP employs concept-specific latent random functions instantiated with Neural Processes to capture the law of concepts. Our experimental results demonstrate that CLAP outperforms the baseline methods in multiple visual tasks such as intuitive physics, abstract visual reasoning, and scene representation. The law manipulation experiments illustrate CLAP's interpretability by modifying specific latent random functions on samples. For example, CLAP learns the laws of position-changing and appearance constancy from the moving balls in a scene, making it possible to exchange laws between samples or compose existing laws into novel laws.
LilNetX: Lightweight Networks with EXtreme Model Compression and Structured Sparsification
Authors: Sharath Girish,Kamal Gupta,Saurabh Singh,Abhinav Shrivastava

We introduce LilNetX, an end-to-end trainable technique for neural networks that enables learning models with specified accuracy-rate-computation trade-off. Prior works approach these problems one at a time and often require post-processing or multistage training which become less practical and do not scale very well for large datasets or architectures. Our method constructs a joint training objective that penalizes the self information of network parameters in a latent representation space to encourage small model size while also introducing priors to increase structured sparsity in the parameter space to reduce computation. When compared with existing state-of-the-art model compression methods, we achieve up to 50% smaller model size and 98% model sparsity on ResNet-20 on the CIFAR-10 dataset as well as 37% smaller model size and 71% structured sparsity on ResNet-50 trained on ImageNet while retaining the same accuracy as those methods. We show that the resulting sparsity can improve the inference time of the models by almost 1.8 times the dense ResNet-50 baseline model. Code is available at https://github.com/Sharath-girish/LilNetX.