mtybilly/Instruct2DS huggingface dataset:
PASHA: Efficient HPO and NAS with Progressive Resource Allocation
Authors: Lukas Balles, Martin Wistuba, Beyza Ermis, Cedric Archambeau, Giovanni Zappella Ondrej Bohdal
Published in: International Conference on Learning Representations 2023 (Main Conference Track), 2023

Abstract: Hyperparameter optimization (HPO) and neural architecture search (NAS) are methods of choice to obtain the best-in-class machine learning models, but in practice they can be costly to run. When models are trained on large datasets, tuning them with HPO or NAS rapidly becomes prohibitively expensive for practitioners, even when efficient multi-fidelity methods are employed. We propose an approach to tackle the challenge of tuning machine learning models trained on large datasets with limited computational resources. Our approach, named PASHA, extends ASHA and is able to dynamically allocate maximum resources for the tuning procedure depending on the need. The experimental comparison shows that PASHA identifies well-performing hyperparameter configurations and architectures while consuming significantly fewer computational resources than ASHA.
Feature selection and low test error in shallow low-rotation ReLU networks
Authors: Matus Telgarsky
Published in: International Conference on Learning Representations 2023 (Main Conference Track), 2023

Abstract: This work establishes low test error of gradient flow (GF) and stochastic gradient descent (SGD) on two-layer ReLU networks with standard initialization scale, in three regimes where key sets of weights rotate little (either naturally due to GF and SGD, or due to an artificial constraint), and making use of margins as the core analysis technique. The first regime is near initialization, specifically until the weights have moved by $\mathcal{O}(\sqrt m)$, where $m$ denotes the network width, which is in sharp contrast to the $\mathcal{O}(1)$ weight motion allowed by the Neural Tangent Kernel (NTK); here it is shown that GF and SGD only need a network width and number of samples inversely proportional to the NTK margin, and moreover that GF attains at least the NTK margin itself and in particular escapes bad KKT points of the margin objective, whereas prior work could only establish nondecreasing but arbitrarily small margins. The second regime is the Neural Collapse (NC) setting, where data lies in well-separated groups, and the sample complexity scales with the number of groups; here the contribution over prior work is an analysis of the entire GF trajectory from initialization. Lastly, if the inner layer weights are constrained to change in norm only and can not rotate, then GF with large widths achieves globally maximal margins, and its sample complexity scales with their inverse; this is in contrast to prior work, which required infinite width and a tricky dual convergence assumption.
Why (and When) does Local SGD Generalize Better than SGD?
Authors: Kaifeng Lyu, Longbo Huang, Sanjeev Arora Xinran Gu
Published in: International Conference on Learning Representations 2023 (Main Conference Track), 2023

Abstract: Local SGD is a communication-efficient variant of SGD for large-scale training, where multiple GPUs perform SGD independently and average the model parameters periodically. It has been recently observed that Local SGD can not only achieve the design goal of reducing the communication overhead but also lead to higher test accuracy than the corresponding SGD baseline (Lin et al., 2020b), though the training regimes for this to happen are still in debate (Ortiz et al., 2021). This paper aims to understand why (and when) Local SGD generalizes better based on Stochastic Differential Equation (SDE) approximation. The main contributions of this paper include (i) the derivation of an SDE that captures the long-term behavior of Local SGD in the small learning rate regime, showing how noise drives the iterate to drift and diffuse after it has reached close to the manifold of local minima, (ii) a comparison between the SDEs of Local SGD and SGD, showing that Local SGD induces a stronger drift term that can result in a stronger effect of regularization, e.g., a faster reduction of sharpness, and (iii) empirical evidence validating that having a small learning rate and long enough training time enables the generalization improvement over SGD but removing either of the two conditions leads to no improvement.
Anisotropic Message Passing: Graph Neural Networks with Directional and Long-Range Interactions
Authors: Sereina Riniker Moritz Thürlemann
Published in: International Conference on Learning Representations 2023 (Main Conference Track), 2023

Abstract: Graph neural networks have shown great potential for the description of a variety of chemical systems.
However, standard message passing does not explicitly account for long-range and directional interactions, for instance due to electrostatics.
In this work, an anisotropic state based on Cartesian multipoles is proposed as an addition to the existing hidden features.
With the anisotropic state, message passing can be modified to explicitly account for directional interactions.
Compared to existing models, this modification results in relatively little additional computational cost. 
Most importantly, the proposed formalism offers as a distinct advantage the seamless integration of (1) anisotropic long-range interactions, (2) interactions with surrounding fields and particles that are not part of the graph, and (3) the fast multipole method.
As an exemplary use case, the application to quantum mechanics/molecular mechanics (QM/MM) systems is demonstrated.
FaiREE: fair classification with finite-sample and distribution-free guarantee
Authors: James Zou, Linjun Zhang Puheng Li
Published in: International Conference on Learning Representations 2023 (Main Conference Track), 2023

Abstract: Algorithmic fairness plays an increasingly critical role in machine learning research. Several group fairness notions and algorithms have been proposed. However, the fairness guarantee of existing fair classification methods mainly depend on specific data distributional assumptions, often requiring large sample sizes, and fairness could be violated when there is a modest number of samples, which is often the case in practice. In this paper, we propose FaiREE, a fair classification algorithm which can satisfy group fairness constraints with finite-sample and distribution-free theoretical guarantees. FaiREE can be adapted to satisfying various group fairness notions (e.g., Equality of Opportunity, Equalized Odds, Demographic Parity, etc.) and achieve the optimal accuracy. These theoretical guarantees are further supported by experiments on both synthetic and real data. FaiREE is shown to have favorable performance over state-of-the-art algorithms.
MMVAE+: Enhancing the Generative Quality of Multimodal VAEs without Compromises
Authors: Imant Daunhawer, Julia E Vogt Emanuele Palumbo
Published in: International Conference on Learning Representations 2023 (Main Conference Track), 2023

Abstract: Multimodal VAEs have recently gained attention as efficient models for weakly-supervised generative learning with multiple modalities. However, all existing variants of multimodal VAEs are affected by a non-trivial trade-off between generative quality and generative coherence. In particular mixture-based models achieve good coherence only at the expense of sample diversity and a resulting lack of generative quality. We present a novel variant of the mixture-of-experts multimodal variational autoencoder that improves its generative quality, while maintaining high semantic coherence. We model shared and modality-specific information in separate latent subspaces, proposing an objective that overcomes certain dependencies on hyperparameters that arise for existing approaches with the same latent space structure. Compared to these existing approaches, we show increased robustness with respect to changes in the design of the latent space, in terms of the capacity allocated to modality-specific subspaces. We show that our model achieves both good generative coherence and high generative quality in challenging experiments, including more complex multimodal datasets than those used in previous works.
Semi-Implicit Variational Inference via Score Matching
Authors: Cheng Zhang Longlin Yu
Published in: International Conference on Learning Representations 2023 (Main Conference Track), 2023

Abstract: Semi-implicit variational inference (SIVI) greatly enriches the expressiveness of variational families by considering implicit variational distributions defined in a hierarchical manner. However, due to the intractable densities of variational distributions, current SIVI approaches often use surrogate evidence lower bounds (ELBOs) or employ expensive inner-loop MCMC runs for unbiased ELBOs for training. In this paper, we propose SIVI-SM, a new method for SIVI based on an alternative training objective via score matching. Leveraging the hierarchical structure of semi-implicit variational families, the score matching objective allows a minimax formulation where the intractable variational densities can be naturally handled with denoising score matching.  We show that SIVI-SM closely matches the accuracy of MCMC and outperforms ELBO-based SIVI methods in a variety of Bayesian inference tasks.
Broken Neural Scaling Laws
Authors: Kshitij Gupta, Irina Rish, David Krueger Ethan Caballero
Published in: International Conference on Learning Representations 2023 (Main Conference Track), 2023

Abstract: We present a smoothly broken power law functional form (referred to by us as a broken neural scaling law (BNSL)) that accurately models and extrapolates the scaling behaviors of deep neural networks (i.e. how the evaluation metric of interest varies as the amount of compute used for training, number of model parameters, training dataset size, or upstream performance varies) for various architectures and for each of various tasks within a large and diverse set of upstream and downstream tasks, in zero-shot, prompted, and fine-tuned settings. This set includes large-scale vision, language, audio, video, diffusion, generative modeling, multimodal learning, contrastive learning, AI alignment, robotics, out-of-distribution (OOD) generalization, continual learning, uncertainty estimation / calibration, out-of-distribution detection, adversarial robustness, molecules, computer programming/coding, math word problems, arithmetic, unsupervised/self-supervised learning, and reinforcement learning (single agent and multi-agent). When compared to other functional forms for neural scaling behavior, this functional form yields extrapolations of scaling behavior that are considerably more accurate on this set. Moreover, this functional form accurately models and extrapolates scaling behavior that other functional forms are incapable of expressing such as the non-monotonic transitions present in the scaling behavior of phenomena such as double descent and the delayed, sharp inflection points present in the scaling behavior of tasks such as arithmetic. Lastly, we use this functional form to glean insights about the limit of the predictability of scaling behavior. See arXiv for longer version of this paper. Code is available at https://github.com/ethancaballero/broken_neural_scaling_laws
Impossibly Good Experts and How to Follow Them
Authors: Muru Zhang, Sanjiban Choudhury, Dieter Fox, Ali Farhadi Aaron Walsman
Published in: International Conference on Learning Representations 2023 (Main Conference Track), 2023

Abstract: We consider the sequential decision making problem of learning from an expert that has access to more information than the learner.  For many problems this extra information will enable the expert to achieve greater long term reward than any policy without this privileged information access.  We call these experts ``Impossibly Good'' because no learning algorithm will be able to reproduce their behavior.  However, in these settings it is reasonable to attempt to recover the best policy possible given the agent's restricted access to information.  We provide a set of necessary criteria on the expert that will allow a learner to recover the optimal policy in the reduced information space from the expert's advice alone.  We also provide a new approach called Elf Distillation (Explorer Learning from Follower) that can be used in cases where these criteria are not met and environmental rewards must be taken into account.  We show that this algorithm performs better than a variety of strong baselines on a challenging suite of Minigrid and Vizdoom environments.
Can discrete information extraction prompts generalize across language models?
Authors: Roberto Dessi, Fabio Petroni, Sebastian Riedel, Marco Baroni Nathanaël Carraz Rakotonirina
Published in: International Conference on Learning Representations 2023 (Main Conference Track), 2023

Abstract: We study whether automatically-induced prompts that effectively extract information from a language model can also be used, out-of-the-box, to probe other language models for the same information. After confirming that discrete prompts induced with the AutoPrompt algorithm outperform manual and semi-manual prompts on the slot-filling task, we demonstrate a drop in performance for AutoPrompt prompts learned on a model and tested on another. We introduce a way to induce prompts by mixing language models at training time that results in prompts that generalize well across models. We conduct an extensive analysis of the induced prompts, finding that the more general prompts include a larger proportion of existing English words and have a less order-dependent and more uniform distribution of information across their component tokens. Our work provides preliminary evidence that it's possible to generate discrete prompts that can be induced once and used with a number of different models, and gives insights on the properties characterizing such prompts.
Gromov-Wasserstein Autoencoders
Authors: Ren Togo, Takahiro Ogawa, Miki Haseyama Nao Nakagawa
Published in: International Conference on Learning Representations 2023 (Main Conference Track), 2023

Abstract: Variational Autoencoder (VAE)-based generative models offer flexible representation learning by incorporating meta-priors, general premises considered beneficial for downstream tasks. However, the incorporated meta-priors often involve ad-hoc model deviations from the original likelihood architecture, causing undesirable changes in their training. In this paper, we propose a novel representation learning method, Gromov-Wasserstein Autoencoders (GWAE), which directly matches the latent and data distributions using the variational autoencoding scheme. Instead of likelihood-based objectives, GWAE models minimize the Gromov-Wasserstein (GW) metric between the trainable prior and given data distributions. The GW metric measures the distance structure-oriented discrepancy between distributions even with different dimensionalities, which provides a direct measure between the latent and data spaces. By restricting the prior family, we can introduce meta-priors into the latent space without changing their objective. The empirical comparisons with VAE-based models show that GWAE models work in two prominent meta-priors, disentanglement and clustering, with their GW objective unchanged.
Accurate Bayesian Meta-Learning by Accurate Task Posterior Inference
Authors: Philipp Dahlinger, Philipp Becker, Christian Daniel, Gerhard Neumann Michael Volpp
Published in: International Conference on Learning Representations 2023 (Main Conference Track), 2023

Abstract: Bayesian meta-learning (BML) enables fitting expressive generative models to small datasets by incorporating inductive priors learned from a set of related tasks. The Neural Process (NP) is a prominent deep neural network-based BML architecture, which has shown remarkable results in recent years. In its standard formulation, the NP encodes epistemic uncertainty in an amortized, factorized, Gaussian variational (VI) approximation to the BML task posterior (TP), using reparametrized gradients. Prior work studies a range of architectural modifications to boost performance, such as attentive computation paths or improved context aggregation schemes, while the influence of the VI scheme remains under-explored. We aim to bridge this gap by introducing GMM-NP, a novel BML model, which builds on recent work that enables highly accurate, full-covariance Gaussian mixture (GMM) TP approximations by combining VI with natural gradients and trust regions. We show that GMM-NP yields tighter evidence lower bounds, which increases the efficiency of marginal likelihood optimization, leading to improved epistemic uncertainty estimation and accuracy. GMM-NP does not require complex architectural modifications, resulting in a powerful, yet conceptually simple BML model, which outperforms the state of the art on a range of challenging experiments, highlighting its applicability to settings where data is scarce.
TVSPrune - Pruning Non-discriminative filters via Total Variation separability of intermediate representations without fine tuning
Authors: Tanay Narshana, Chiranjib Bhattacharyya Chaitanya Murti
Published in: International Conference on Learning Representations 2023 (Main Conference Track), 2023

Abstract: Achieving structured, data-free sparsity of deep neural networks (DNNs) remains an open area of research.  In this work, we address the challenge of pruning filters without access to the original training set or loss function. We propose the discriminative filters hypothesis, that well-trained models possess discriminative filters, and any non-discriminative filters can be pruned without impacting the predictive performance of the classifier. Based on this hypothesis, we propose a new paradigm for pruning neural networks: distributional pruning, wherein we only require access to the distributions that generated the original datasets. Our approach to solving the problem of formalising and quantifying the discriminating ability of filters is through the total variation (TV) distance between the class-conditional distributions of the filter outputs. We present empirical results that, using this definition of discriminability, support our hypothesis on a variety of datasets and architectures. Next, we define the LDIFF score, a heuristic to quantify the extent to which a layer possesses a mixture of discriminative and non-discriminative filters. We empirically demonstrate that the LDIFF score is indicative of the performance of random pruning for a given layer, and thereby indicates the extent to which a layer may be pruned. Our main contribution is a novel one-shot pruning algorithm, called TVSPrune, that identifies non-discriminative filters for pruning. We extend this algorithm to IterTVSPrune, wherein we iteratively apply TVSPrune, thereby enabling us to achieve greater sparsity. Last, we demonstrate the efficacy of the TVSPrune on a variety of datasets, and show that in some cases, we can prune up to 60% of parameters with only a 2% loss of accuracy without any fine-tuning of the model, beating the nearest baseline by almost 10%.
Long-Tailed Partial Label Learning via Dynamic Rebalancing
Authors: Jiangchao Yao, Zhihan Zhou, Ya Zhang, Yanfeng Wang Feng Hong
Published in: International Conference on Learning Representations 2023 (Main Conference Track), 2023

Abstract: Real-world data usually couples the label ambiguity and heavy imbalance, challenging the algorithmic robustness of partial label learning (PLL) and long-tailed learning (LT). The straightforward combination of LT and PLL, i.e., LT-PLL, suffers from a fundamental dilemma: LT methods build upon a given class distribution that is unavailable in PLL, and the performance of PLL is severely influenced in long-tailed context. We show that even with the auxiliary of an oracle class prior, the state-of-the-art methods underperform due to an adverse fact that the constant rebalancing in LT is harsh to the label disambiguation in PLL. To overcome this challenge, we thus propose a dynamic rebalancing method, termed as RECORDS, without assuming any prior knowledge about the class distribution. Based on a parametric decomposition of the biased output, our method constructs a dynamic adjustment that is benign to the label disambiguation process and theoretically converges to the oracle class prior. Extensive experiments on three benchmark datasets demonstrate the significant gain of RECORDS compared with a range of baselines. The code is publicly available.
Temporal Domain Generalization with Drift-Aware Dynamic Neural Networks
Authors: Chen Ling, Liang Zhao Guangji Bai
Published in: International Conference on Learning Representations 2023 (Main Conference Track), 2023

Abstract: Temporal domain generalization is a promising yet extremely challenging area where the goal is to learn models under temporally changing data distributions and generalize to unseen data distributions following the trends of the change. The advancement of this area is challenged by: 1) characterizing data distribution drift and its impacts on models, 2) expressiveness in tracking the model dynamics, and 3) theoretical guarantee on the performance. To address them, we propose a Temporal Domain Generalization with Drift-Aware Dynamic Neural Network (DRAIN) framework. Specifically, we formulate the problem into a Bayesian framework that jointly models the relation between data and model dynamics. We then build a recurrent graph generation scenario to characterize the dynamic graph-structured neural networks learned across different time points. It captures the temporal drift of model parameters and data distributions and can predict models in the future without the presence of future data. In addition, we explore theoretical guarantees of the model performance under the challenging temporal DG setting and provide theoretical analysis, including uncertainty and generalization error. Finally, extensive experiments on several real-world benchmarks with temporal drift demonstrate the proposed method’s effectiveness and efficiency.
Budgeted Training for Vision Transformer
Authors: Xuran Pan, Xuan Jin, Yuan He, Hui Xue', Shiji Song, Gao Huang zhuofan xia
Published in: International Conference on Learning Representations 2023 (Main Conference Track), 2023

Abstract: The superior performances of Vision Transformers often come with higher training costs. Compared to their CNN counterpart, Transformer models are hungry for large-scale data and their training schedules are usually prolonged. This sets great restrictions on training Transformers with limited resources, where a proper trade-off between training cost and model performance is longed. In this paper, we address the problem by proposing a framework that enables the training process under \textit{any training budget} from the perspective of model structure, while achieving competitive model performances. Specifically, based on the observation that Transformer exhibits different levels of model redundancies at different training stages, we propose to dynamically control the activation rate of the model structure along the training process and meet the demand on the training budget by adjusting the duration on each level of model complexity. Extensive experiments demonstrate that our framework is applicable to various Vision Transformers, and achieves competitive performances on a wide range of training budgets.
Learning Adversarial Linear Mixture Markov Decision Processes with Bandit Feedback and Unknown Transition
Authors: Ruofeng Yang, Baoxiang Wang, Shuai Li Canzhe Zhao
Published in: International Conference on Learning Representations 2023 (Main Conference Track), 2023

Abstract: We study reinforcement learning (RL) with linear function approximation, unknown transition, and adversarial losses in the bandit feedback setting. Specifically, the unknown transition probability function is a linear mixture model \citep{AyoubJSWY20,ZhouGS21,HeZG22} with a given feature mapping, and the learner only observes the losses of the experienced state-action pairs instead of the whole loss function. We propose an efficient algorithm LSUOB-REPS which achieves $\widetilde{O}(dS^2\sqrt{K}+\sqrt{HSAK})$ regret guarantee with high probability, where $d$ is the ambient dimension of the feature mapping, $S$ is the size of the state space, $A$ is the size of the action space, $H$ is the episode length and $K$ is the number of episodes. Furthermore, we also prove a lower bound of order $\Omega(dH\sqrt{K}+\sqrt{HSAK})$ for this setting. To the best of our knowledge, we make the first step to establish a provably efficient algorithm with a sublinear regret guarantee in this challenging setting and solve the open problem of \citet{HeZG22}.
Investigating Multi-task Pretraining and Generalization in Reinforcement Learning
Authors: Rishabh Agarwal, Jesse Farebrother, Aaron Courville, Marc G Bellemare Adrien Ali Taiga
Published in: International Conference on Learning Representations 2023 (Main Conference Track), 2023

Abstract: Deep reinforcement learning~(RL) has achieved remarkable successes in complex single-task settings. However, designing RL agents that can learn multiple tasks and leverage prior experience to quickly adapt to a related new task remains challenging. Despite previous attempts to improve on these areas, our understanding of multi-task training and generalization in RL remains limited. To fill this gap, we investigate the generalization capabilities of a popular actor-critic method, IMPALA. Specifically, we build on previous work that has advocated for the use of modes and difficulties of Atari 2600 games as a challenging benchmark for transfer learning in RL. We do so by pretraining an agent on multiple variants of the same Atari game before fine-tuning on the remaining never-before-seen variants. This protocol simplifies the multi-task pretraining phase by limiting negative interference between tasks and allows us to better understand the dynamics of multi-task training and generalization. We find that, given a fixed amount of pretraining data, agents trained with more variations are able to generalize better. Surprisingly, we also observe that this advantage can still be present after fine-tuning for 200M environment frames than when doing zero-shot transfer. This highlights the potential effect of a good learned representation. We also find that, even though small networks have remained popular to solve Atari 2600 games, increasing the capacity of the value and policy network is critical to achieve good performance as we increase the number of pretraining modes and difficulties. Overall, our findings emphasize key points that are essential for efficient multi-task training and generalization in reinforcement learning.
Temporal Disentanglement of Representations for Improved Generalisation in Reinforcement Learning
Authors: Trevor McInroe, Kevin Sebastian Luck, Josiah P. Hanna, Stefano V Albrecht Mhairi Dunion
Published in: International Conference on Learning Representations 2023 (Main Conference Track), 2023

Abstract: Reinforcement Learning (RL) agents are often unable to generalise well to environment variations in the state space that were not observed during training. This issue is especially problematic for image-based RL, where a change in just one variable, such as the background colour, can change many pixels in the image. The changed pixels can lead to drastic changes in the agent's latent representation of the image, causing the learned policy to fail. To learn more robust representations, we introduce TEmporal Disentanglement (TED), a self-supervised auxiliary task that leads to disentangled image representations exploiting the sequential nature of RL observations. We find empirically that RL algorithms utilising TED as an auxiliary task adapt more quickly to changes in environment variables with continued training compared to state-of-the-art representation learning methods. Since TED enforces a disentangled structure of the representation, our experiments also show that policies trained with TED generalise better to unseen values of variables irrelevant to the task (e.g. background colour) as well as unseen values of variables that affect the optimal policy (e.g. goal positions).
Ollivier-Ricci Curvature for Hypergraphs: A Unified Framework
Authors: Sebastian Dalleiger, Bastian Rieck Corinna Coupette
Published in: International Conference on Learning Representations 2023 (Main Conference Track), 2023

Abstract: Bridging geometry and topology, curvature is a powerful and expressive invariant. While the utility of curvature has been theoretically and empirically confirmed in the context of manifolds and graphs, its generalization to the emerging domain of hypergraphs has remained largely unexplored. On graphs, the Ollivier-Ricci curvature measures differences between random walks via Wasserstein distances, thus grounding a geometric concept in ideas from probability theory and optimal transport. We develop Orchid, a flexible framework generalizing Ollivier-Ricci curvature to hypergraphs, and prove that the resulting curvatures have favorable theoretical properties. Through extensive experiments on synthetic and real-world hypergraphs from different domains, we demonstrate that Orchid curvatures are both scalable and useful to perform a variety of hypergraph tasks in practice.
Is Conditional Generative Modeling all you need for Decision Making?
Authors: Yilun Du, Abhi Gupta, Joshua B. Tenenbaum, Tommi S. Jaakkola, Pulkit Agrawal Anurag Ajay
Published in: International Conference on Learning Representations 2023 (Main Conference Track), 2023

Abstract: Recent improvements in conditional generative modeling have made it possible to generate high-quality images from language descriptions alone. We investigate whether these methods can directly address the problem of sequential decision-making. We view decision-making not through the lens of reinforcement learning (RL), but rather through conditional generative modeling. To our surprise, we find that our formulation leads to policies that can outperform existing offline RL approaches across standard benchmarks. By modeling a policy as a return-conditional generative model, we avoid the need for dynamic programming and subsequently eliminate many of the complexities that come with traditional offline RL. We further demonstrate the advantages of modeling policies as conditional generative models by considering two other conditioning variables: constraints and skills. Conditioning on a single constraint or skill during training leads to behaviors at test-time that can satisfy several constraints together or demonstrate a composition of skills. Our results illustrate that conditional generative modeling is a powerful tool for decision-making.
Confidence Estimation Using Unlabeled Data
Authors: Xiaoling Hu, Chao Chen Chen Li
Published in: International Conference on Learning Representations 2023 (Main Conference Track), 2023

Abstract: Overconfidence is a common issue for deep neural networks, limiting their deployment in real-world applications. To better estimate confidence, existing methods mostly focus on fully-supervised scenarios and rely on training labels. In this paper, we propose the first confidence estimation method for a semi-supervised setting, when most training labels are unavailable. We stipulate that even with limited training labels, we can still reasonably approximate the confidence of model on unlabeled samples by inspecting the prediction consistency through the training process.  We use training consistency as a surrogate function and propose a consistency ranking loss for confidence estimation. On both image classification and segmentation tasks, our method achieves state-of-the-art performances in confidence estimation. Furthermore, we show the benefit of the proposed method through a downstream active learning task.
E3Bind: An End-to-End Equivariant Network for Protein-Ligand Docking
Authors: Huiyu Cai, Chence Shi, Jian Tang Yangtian Zhang
Published in: International Conference on Learning Representations 2023 (Main Conference Track), 2023

Abstract: In silico prediction of the ligand binding pose to a given protein target is a crucial but challenging task in drug discovery.
This work focuses on blind flexible self-docking, where we aim to predict the positions, orientations and conformations of docked molecules. Traditional physics-based methods usually suffer from inaccurate scoring functions and high inference cost. Recently, data-driven methods based on deep learning techniques are attracting growing interest thanks to their efficiency during inference and promising performance. These methods usually either adopt a two-stage approach by first predicting the distances between proteins and ligands and then generating the final coordinates based on the predicted distances, or directly predicting the global roto-translation of ligands. In this paper, we take a different route. Inspired by the resounding success of AlphaFold2 for protein structure prediction, we propose E3Bind, an end-to-end equivariant network that iteratively updates the ligand pose. E3Bind models the protein-ligand interaction through careful consideration of the geometric constraints in docking and the local context of the binding site. Experiments on standard benchmark datasets demonstrate the superior performance of our end-to-end trainable model compared to traditional and recently-proposed deep learning methods.
Learning About Progress From Experts
Authors: Ankit Anand, Bogdan Mazoure, Rob Fergus Jake Bruce
Published in: International Conference on Learning Representations 2023 (Main Conference Track), 2023

Abstract: Many important tasks involve some notion of long-term progress in multiple phases: e.g. to clean a shelf it must be cleared of items, cleaning products applied, and then the items placed back on the shelf. In this work, we explore the use of expert demonstrations in long-horizon tasks to learn a monotonically increasing function that summarizes progress. This function can then be used to aid agent exploration in environments with sparse rewards. As a case study we consider the NetHack environment, which requires long-term progress at a variety of scales and is far from being solved by existing approaches. In this environment, we demonstrate that by learning a model of long-term progress from expert data containing only observations, we can achieve efficient exploration in challenging sparse tasks, well beyond what is possible with current state-of-the-art approaches. We have made the curated gameplay dataset used in this work available at https://github.com/deepmind/nao_top10.
MAESTRO: Open-Ended Environment Design for Multi-Agent Reinforcement Learning
Authors: Akbir Khan, Michael D Dennis, Minqi Jiang, Jack Parker-Holder, Jakob Nicolaus Foerster, Roberta Raileanu, Tim Rocktäschel Mikayel Samvelyan
Published in: International Conference on Learning Representations 2023 (Main Conference Track), 2023

Abstract: Open-ended learning methods that automatically generate a curriculum of increasingly challenging tasks serve as a promising avenue toward generally capable reinforcement learning agents. Existing methods adapt curricula independently over either environment parameters (in single-agent settings) or co-player policies (in multi-agent settings). However, the strengths and weaknesses of co-players can manifest themselves differently depending on environmental features. It is thus crucial to consider the dependency between the environment and co-player when shaping a curriculum in multi-agent domains. In this work, we use this insight and extend Unsupervised Environment Design (UED) to multi-agent environments. We then introduce Multi-Agent Environment Design Strategist for Open-Ended Learning (MAESTRO), the first multi-agent UED approach for two-player zero-sum settings. MAESTRO efficiently produces adversarial, joint curricula over both environments and co-players and attains minimax-regret guarantees at Nash equilibrium. Our experiments show that MAESTRO outperforms a number of strong baselines on competitive two-player games, spanning discrete and continuous control settings.
How Informative is the Approximation Error from Tensor Decomposition for Neural Network Compression?
Authors: kim batselier, Julian Kooij Jetze Schuurmans
Published in: International Conference on Learning Representations 2023 (Main Conference Track), 2023

Abstract: Tensor decompositions have been successfully applied to compress neural networks. The compression algorithms using tensor decompositions commonly minimize the approximation error on the weights. Recent work assumes the approximation error on the weights is a proxy for the performance of the model to compress multiple layers and fine-tune the compressed model. Surprisingly, little research has systematically evaluated which approximation errors can be used to make choices regarding the layer, tensor decomposition method, and level of compression. To close this gap, we perform an experimental study to test if this assumption holds across different layers and types of decompositions, and what the effect of fine-tuning is. We include the approximation error on the features resulting from a compressed layer in our analysis to test if this provides a better proxy, as it explicitly takes the data into account. We find the approximation error on the weights has a positive correlation with the performance error, before as well as after fine-tuning. Basing the approximation error on the features does not improve the correlation significantly. While scaling the approximation error commonly is used to account for the different sizes of layers, the average correlation across layers is smaller than across all choices (i.e. layers, decompositions, and level of compression) before fine-tuning. When calculating the correlation across the different decompositions, the average rank correlation is larger than across all choices. This means multiple decompositions can be considered for compression and the approximation error can be used to choose between them.
Massively Scaling Heteroscedastic Classifiers
Authors: Rodolphe Jenatton, Basil Mustafa, Neil Houlsby, Jesse Berent, Effrosyni Kokiopoulou Mark Collier
Published in: International Conference on Learning Representations 2023 (Main Conference Track), 2023

Abstract: Heteroscedastic classifiers, which learn a multivariate Gaussian distribution over prediction logits, have been shown to perform well on image classification problems with hundreds to thousands of classes. However, compared to standard classifiers, they introduce extra parameters that scale linearly with the number of classes. This makes them infeasible to apply to larger-scale problems. In addition heteroscedastic classifiers introduce a critical temperature hyperparameter which must be tuned. We propose HET-XL, a heteroscedastic classifier whose parameter count when compared to a standard classifier scales independently of the number of classes. In our large-scale settings, we show that we can remove the need to tune the temperature hyperparameter, by directly learning it on the training data. On large image classification datasets with up to 4B images and 30k classes our method requires 14X fewer additional parameters, does not require tuning the temperature on a held-out set and performs consistently better than the baseline heteroscedastic classifier. HET-XL improves ImageNet 0-shot classification in a multimodal contrastive learning setup which can be viewed as a 3.5 billion class classification problem.
DeBERTaV3: Improving DeBERTa using ELECTRA-Style Pre-Training with Gradient-Disentangled Embedding Sharing
Authors: Jianfeng Gao, Weizhu Chen Pengcheng He
Published in: International Conference on Learning Representations 2023 (Main Conference Track), 2023

Abstract: This paper presents a new pre-trained language model, NewModel, which improves the original DeBERTa model by replacing mask language modeling (MLM) with replaced token detection (RTD), a more sample-efficient pre-training task. Our analysis shows that vanilla embedding sharing in ELECTRA hurts training efficiency and model performance. This is because the training losses of the discriminator and the generator pull token embeddings in different directions, creating the “tug-of-war” dynamics. We thus propose a new gradient-disentangled embedding sharing method that avoids the tug-of-war dynamics, improving both training efficiency and the quality of the pre-trained model. We have pre-trained NewModel using the same settings as DeBERTa to demonstrate its exceptional performance on a wide range of downstream natural language understanding (NLU) tasks. Taking the GLUE benchmark with eight tasks as an example, the NewModel Large model achieves a 91.37% average score, which is 1.37% over DeBERTa and 1.91% over ELECTRA, setting a new state-of-the-art (SOTA) among the models with a similar structure. Furthermore, we have pre-trained a multi-lingual model mNew-Model and observed a larger improvement over strong baselines compared to English models. For example, the mNewModel Base achieves a 79.8% zero-shot cross-lingual accuracy on XNLI and a 3.6% improvement over XLM-R Base, creating a new SOTA on this benchmark. We will make our model and code publicly available.
Scaleformer: Iterative Multi-scale Refining Transformers for Time Series Forecasting
Authors: Amir H. Abdi, Lili Meng, Tristan Sylvain Mohammad Amin Shabani
Published in: International Conference on Learning Representations 2023 (Main Conference Track), 2023

Abstract: The performance of time series forecasting has recently been greatly improved by the introduction of transformers. In this paper, we propose a general multi-scale framework that can be applied to state-of-the-art transformer-based time series forecasting models
(FEDformer, Autoformer, etc.). Using iteratively refining a forecasted time series at multiple scales with shared weights, architecture adaptations and a specially-designed normalization scheme, we are able to achieve significant performance improvements with minimal additional computational overhead. Via detailed ablation studies, we demonstrate the effectiveness of our proposed architectural and methodological innovations. Furthermore, our experiments on various public datasets demonstrate that the proposed method outperforms the corresponding baselines. Depending on the choice of transformer architecture, our mutli-scale framework results in mean squared error reductions ranging from 5.5% to 38.5%. Our code is publicly available in https://github.com/BorealisAI/scaleformer.
Few-shot Cross-domain Image Generation via Inference-time Latent-code Learning
Authors: Piyush Tiwary, Parag Singla, Prathosh AP Arnab Kumar Mondal
Published in: International Conference on Learning Representations 2023 (Main Conference Track), 2023

Abstract: In this work, our objective is to adapt a Deep generative model trained on a large-scale source dataset to multiple target domains with scarce data. Specifically, we focus on adapting a pre-trained Generative Adversarial Network (GAN) to a target domain without re-training the generator. Our method draws the motivation from the fact that out-of-distribution samples can be `embedded' onto the latent space of a pre-trained source-GAN. We propose to train a small latent-generation network during the inference stage, each time a  batch of target samples is to be generated. These target latent codes are fed to the source-generator to obtain  novel target samples. Despite using the same small set of target samples and the source generator, multiple independent training episodes of the latent-generation network results in the diversity of the generated target samples. Our method, albeit simple, can be used to generate data from multiple target distributions using a generator trained on a single source distribution. We demonstrate the efficacy of our surprisingly simple method in generating multiple target datasets with only a single source generator and a few target samples.
Probabilistically Robust Recourse: Navigating the Trade-offs between Costs and Robustness in Algorithmic Recourse
Authors: Teresa Datta, Johan Van den Heuvel, Gjergji Kasneci, Himabindu Lakkaraju Martin Pawelczyk
Published in: International Conference on Learning Representations 2023 (Main Conference Track), 2023

Abstract: As machine learning models are increasingly being employed to make consequential decisions in real-world settings, it becomes critical to ensure that individuals who are adversely impacted (e.g., loan denied) by the predictions of these models are provided with a means for recourse. While several approaches have been proposed to construct recourses for affected individuals, the recourses output by these methods either achieve low costs (i.e., ease-of-implementation) or robustness to small perturbations (i.e., noisy implementations of recourses), but not both due to the inherent trade-offs between the recourse costs and robustness. Furthermore, prior approaches do not provide end users with any agency over navigating the aforementioned trade-offs. In this work, we address the above challenges by proposing the first algorithmic framework which enables users to effectively manage the recourse cost vs. robustness trade-offs. More specifically, our framework Probabilistically ROBust rEcourse (PROBE) lets users choose the probability with which a recourse could get invalidated (recourse invalidation rate) if small changes are made to the recourse i.e., the recourse is implemented somewhat noisily. To this end, we propose a novel objective function which simultaneously minimizes the gap between the achieved (resulting) and desired recourse invalidation rates, minimizes recourse costs, and also ensures that the resulting recourse achieves a positive model prediction. We develop novel theoretical results to characterize the recourse invalidation rates corresponding to any given instance w.r.t. different classes of underlying models (e.g., linear models, tree based models etc.), and leverage these results to efficiently optimize the proposed objective. Experimental evaluation with multiple real world datasets demonstrates the efficacy of the proposed framework.
Characterizing intrinsic compositionality in transformers with Tree Projections
Authors: Pratyusha Sharma, Jacob Andreas, Christopher D Manning Shikhar Murty
Published in: International Conference on Learning Representations 2023 (Main Conference Track), 2023

Abstract: When trained on language data, do transformers learn some arbitrary computation that utilizes the full capacity of the architecture or do they learn a simpler, tree-like computation, hypothesized to underlie compositional meaning systems like human languages? There is an apparent tension between compositional accounts of human language understanding, which are based on a restricted bottom-up computational process, and the enormous success of neural models like transformers, which can route information arbitrarily between different parts of their input. One possibility is that these models, while extremely flexible in principle, in practice learn to interpret language hierarchically, ultimately building sentence representations close to those predictable by a bottom-up, tree-structured model. To evaluate this possibility, we describe an unsupervised and parameter-free method to \emph{functionally project} the behavior of any transformer into the space of tree-structured networks. Given an input sentence, we produce a binary tree that approximates the transformer's representation-building process and a score that captures how ``tree-like'' the transformer's behavior is on the input. While calculation of this score does not require training any additional models, it provably upper-bounds the fit between a transformer and any tree-structured approximation. Using this method, we show that transformers for three different tasks become more tree-like over the course of training, in some cases unsupervisedly recovering the same trees as supervised parsers. These trees, in turn, are predictive of model behavior, with more tree-like models generalizing better on tests of compositional generalization.