mtybilly/Instruct2DS huggingface dataset:
Reflected Diffusion Models
Authors: Lou, Aaron and Ermon, Stefano
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Score-based diffusion models learn to reverse a stochastic differential equation that maps data to noise. However, for complex tasks, numerical error can compound and result in highly unnatural samples. Previous work mitigates this drift with thresholding, which projects to the natural data domain (such as pixel space for images) after each diffusion step, but this leads to a mismatch between the training and generative processes. To incorporate data constraints in a principled manner, we present Reflected Diffusion Models, which instead reverse a reflected stochastic differential equation evolving on the support of the data. Our approach learns the perturbed score function through a generalized score matching loss and extends key components of standard diffusion models including diffusion guidance, likelihood-based training, and ODE sampling. We also bridge the theoretical gap with thresholding: such schemes are just discretizations of reflected SDEs. On standard image benchmarks, our method is competitive with or surpasses the state of the art without architectural modifications and, for classifier-free guidance, our approach enables fast exact sampling with ODEs and produces more faithful samples under high guidance weight.
Never mind the metrics---what about the uncertainty? Visualising binary confusion matrix metric distributions to put performance in perspective
Authors: Lovell, David and Miller, Dimity and Capra, Jaiden and Bradley, Andrew P.
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: There are strong incentives to build classification systems that show outstanding performance on various datasets and benchmarks. This can encourage a narrow focus on models and the performance metrics used to evaluate and compare them—resulting in a growing body of literature to evaluate and compare <em>metrics</em>. This paper strives for a more balanced perspective on binary classifier performance metrics by showing how uncertainty in these metrics can easily eclipse differences in empirical performance. We emphasise the discrete nature of confusion matrices and show how they can be well represented in a 3D lattice whose cross-sections form the space of receiver operating characteristic (ROC) curves. We develop novel interactive visualisations of performance metric contours within (and beyond) ROC space, showing the discrete probability mass functions of true and false positive rates and how these relate to performance metric distributions. We aim to raise awareness of the substantial uncertainty in performance metric estimates that can arise when classifiers are evaluated on empirical datasets and benchmarks, and that performance claims should be tempered by this understanding.
Bilevel Optimization with Coupled Decision-Dependent Distributions
Authors: Lu, Songtao
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Bilevel optimization has gained significant popularity in recent years due to its ability to formulate various machine learning problems. For instance, in meta-learning, the upper-level (UL) problem offers a good initialization for the lower-level (LL) model to facilitate adaptation. However, the decision variables can impact data features and outcomes, leading to the phenomenon known as performativity. In this work, we investigate the inclusion of decision-dependent distributions in bilevel optimization. Specifically, we consider the scenarios where the UL data distribution depends on the LL optimization variable, and the LL data distribution also depends on the UL decision variable. We first establish sufficient conditions for the existence of performatively stable (PS) solutions in this class of bilevel problems. Also, we propose efficient stochastic algorithms to find the PS point with theoretical convergence rate analysis and discuss the theoretical optimality of the obtained solution. Our theoretical analysis is corroborated through a series of numerical experiments, wherein we evaluate the performance of the bilevel performative prediction algorithms alongside non-performative counterparts in the context of meta strategic learning problems.
Two-Scale Gradient Descent Ascent Dynamics Finds Mixed Nash Equilibria of Continuous Games: A Mean-Field Perspective
Authors: Lu, Yulong
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Finding the mixed Nash equilibria (MNE) of a two-player zero sum continuous game is an important and challenging problem in machine learning. A canonical algorithm to finding the MNE is the noisy gradient descent ascent method which in the infinite particle limit gives rise to the Mean-Field Gradient Descent Ascent (GDA) dynamics on the space of probability measures. In this paper, we first study the convergence of a two-scale Mean-Field GDA dynamics for finding the MNE of the entropy-regularized objective. More precisely we show that for each finite temperature (or regularization parameter), the two-scale Mean-Field GDA with a suitable finite scale ratio converges exponentially to the unique MNE without assuming the convexity or concavity of the interaction potential. The key ingredient of our proof lies in the construction of new Lyapunov functions that dissipate exponentially along the Mean-Field GDA. We further study the simulated annealing of the Mean-Field GDA dynamics. We show that with a temperature schedule that decays logarithmically in time the annealed Mean-Field GDA converges to the MNE of the original unregularized objective.
STEP: Learning N:M Structured Sparsity Masks from Scratch with Precondition
Authors: Lu, Yucheng and Agrawal, Shivani and Subramanian, Suvinay and Rybakov, Oleg and De Sa, Christopher and Yazdanbakhsh, Amir
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Recent innovations on hardware (e.g. Nvidia A100) have motivated learning N:M structured sparsity masks from scratch for fast model inference. However, state-of-the-art learning recipes in this regime (e.g. SR-STE) are proposed for non-adaptive optimizers like momentum SGD, while incurring non-trivial accuracy drop for Adam-trained models like attention-based LLMs. In this paper, we first demonstrate such gap origins from poorly estimated second moment (i.e. variance) in Adam states given by the masked weights. We conjecture that learning N:M masks with Adam should take the critical regime of variance estimation into account. In light of this, we propose STEP, an Adam-aware recipe that learns N:M masks with two phases: first, STEP calculates a reliable variance estimate (<em>precondition phase</em>) and subsequently, the variance remains fixed and is used as a precondition to learn N:M masks (<em>mask-learning phase</em>). STEP automatically identifies the switching point of two phases by dynamically sampling variance changes over the training trajectory and testing the sample concentration. Empirically, we evaluate STEP and other baselines such as ASP and SR-STE on multiple tasks including CIFAR classification, machine translation and LLM fine-tuning (BERT-Base, GPT-2). We show STEP mitigates the accuracy drop of baseline recipes and is robust to aggressive structured sparsity ratios.
Contrastive Energy Prediction for Exact Energy-Guided Diffusion Sampling in Offline Reinforcement Learning
Authors: Lu, Cheng and Chen, Huayu and Chen, Jianfei and Su, Hang and Li, Chongxuan and Zhu, Jun
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Guided sampling is a vital approach for applying diffusion models in real-world tasks that embeds human-defined guidance during the sampling procedure. This paper considers a general setting where the guidance is defined by an (unnormalized) energy function. The main challenge for this setting is that the intermediate guidance during the diffusion sampling procedure, which is jointly defined by the sampling distribution and the energy function, is unknown and is hard to estimate. To address this challenge, we propose an exact formulation of the intermediate guidance as well as a novel training objective named contrastive energy prediction (CEP) to learn the exact guidance. Our method is guaranteed to converge to the exact guidance under unlimited model capacity and data samples, while previous methods can not. We demonstrate the effectiveness of our method by applying it to offline reinforcement learning (RL). Extensive experiments on D4RL benchmarks demonstrate that our method outperforms existing state-of-the-art algorithms. We also provide some examples of applying CEP for image synthesis to demonstrate the scalability of CEP on high-dimensional data.
Exploring the Limits of Model-Targeted Indiscriminate Data Poisoning Attacks
Authors: Lu, Yiwei and Kamath, Gautam and Yu, Yaoliang
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Indiscriminate data poisoning attacks aim to decrease a model’s test accuracy by injecting a small amount of corrupted training data. Despite significant interest, existing attacks remain relatively ineffective against modern machine learning (ML) architectures. In this work, we introduce the notion of model poisoning reachability as a technical tool to explore the intrinsic limits of data poisoning attacks towards target parameters (i.e., model-targeted attacks). We derive an easily computable threshold to establish and quantify a surprising phase transition phenomenon among popular ML models: data poisoning attacks can achieve certain target parameters only when the poisoning ratio exceeds our threshold. Building on existing parameter corruption attacks and refining the Gradient Canceling attack, we perform extensive experiments to confirm our theoretical findings, test the predictability of our transition threshold, and significantly improve existing indiscriminate data poisoning baselines over a range of datasets and models. Our work highlights the critical role played by the poisoning ratio, and sheds new insights on existing empirical results, attacks and mitigation strategies in data poisoning.
QAS-Bench: Rethinking Quantum Architecture Search and A Benchmark
Authors: Lu, Xudong and Pan, Kaisen and Yan, Ge and Shan, Jiaming and Wu, Wenjie and Yan, Junchi
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Automatic quantum architecture search (QAS) has been widely studied across disciplines with different implications. In this paper, beyond a particular domain, we formulate the QAS problem into two basic (and relatively even ideal) tasks: i) arbitrary quantum circuit (QC) regeneration given a target QC; ii) approximating an arbitrary unitary (oracle). The latter can be connected to the setting of various quantum machine learning tasks and other QAS applications. Based on these two tasks, we generate a public QAS benchmark including 900 random QCs and 400 random unitary matrices which is still missing in the literature. We evaluate six baseline algorithms including brute force search, simulated annealing, genetic algorithm, reinforcement learning, hybrid algorithm, and differentiable algorithm as part of our benchmark. One characteristic of our proposed evaluation protocol on the basic tasks is that it deprives the domain-specific designs and techniques as used in existing QAS literature, making a unified evaluation possible and focusing on the vanilla search methods themselves without coupling with domain prior. In fact, the unitary approximation task could be algorithmically more difficult than the specific problems as it needs to explore the whole matrix space to fit the unitary. While specific tasks often only need to fit a partial observation of the unitary as the objective for search. Data and code are available at https://github.com/Lucky-Lance/QAS-Bench.
Learning Dense Correspondences between Photos and Sketches
Authors: Lu, Xuanchen and Wang, Xiaolong and Fan, Judith E
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Humans effortlessly grasp the connection between sketches and real-world objects, even when these sketches are far from realistic. Moreover, human sketch understanding goes beyond categorization – critically, it also entails understanding how individual elements within a sketch correspond to parts of the physical world it represents. What are the computational ingredients needed to support this ability? Towards answering this question, we make two contributions: first, we introduce a new sketch-photo correspondence benchmark, PSC6k, containing 150K annotations of 6250 sketch-photo pairs across 125 object categories, augmenting the existing Sketchy dataset with fine-grained correspondence metadata. Second, we propose a self-supervised method for learning dense correspondences between sketch-photo pairs, building upon recent advances in correspondence learning for pairs of photos. Our model uses a spatial transformer network to estimate the warp flow between latent representations of a sketch and photo extracted by a contrastive learning-based ConvNet backbone. We found that this approach outperformed several strong baselines and produced predictions that were quantitatively consistent with other warp-based methods. However, our benchmark also revealed systematic differences between predictions of the suite of models we tested and those of humans. Taken together, our work suggests a promising path towards developing artificial systems that achieve more human-like understanding of visual images at different levels of abstraction. Project page: https://photo-sketch-correspondence.github.io
Adversarial Cheap Talk
Authors: Lu, Chris and Willi, Timon and Letcher, Alistair and Foerster, Jakob Nicolaus
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Adversarial attacks in reinforcement learning (RL) often assume highly-privileged access to the victim’s parameters, environment, or data. Instead, this paper proposes a novel adversarial setting called a Cheap Talk MDP in which an Adversary can merely append deterministic messages to the Victim’s observation, resulting in a minimal range of influence. The Adversary cannot occlude ground truth, influence underlying environment dynamics or reward signals, introduce non-stationarity, add stochasticity, see the Victim’s actions, or access their parameters. Additionally, we present a simple meta-learning algorithm called Adversarial Cheap Talk (ACT) to train Adversaries in this setting. We demonstrate that an Adversary trained with ACT can still significantly influence the Victim’s training and testing performance, despite the highly constrained setting. Affecting train-time performance reveals a new attack vector and provides insight into the success and failure modes of existing RL algorithms. More specifically, we show that an ACT Adversary is capable of harming performance by interfering with the learner’s function approximation, or instead helping the Victim’s performance by outputting useful features. Finally, we show that an ACT Adversary can manipulate messages during train-time to directly and arbitrarily control the Victim at test-time.
Federated Conformal Predictors for Distributed Uncertainty Quantification
Authors: Lu, Charles and Yu, Yaodong and Karimireddy, Sai Praneeth and Jordan, Michael and Raskar, Ramesh
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Conformal prediction is emerging as a popular paradigm for providing rigorous uncertainty quantification in machine learning since it can be easily applied as a post-processing step to already trained models. In this paper, we extend conformal prediction to the federated learning setting. The main challenge we face is data heterogeneity across the clients — this violates the fundamental tenet of <em>exchangeability</em> required for conformal prediction. We propose a weaker notion of <em>partial exchangeability</em>, better suited to the FL setting, and use it to develop the Federated Conformal Prediction (FCP) framework. We show FCP enjoys rigorous theoretical guarantees and excellent empirical performance on several computer vision and medical imaging datasets. Our results demonstrate a practical approach to incorporating meaningful uncertainty quantification in distributed and heterogeneous environments. We provide code used in our experiments https://github.com/clu5/federated-conformal.
Mechanistic Mode Connectivity
Authors: Lubana, Ekdeep Singh and Bigelow, Eric J and Dick, Robert P. and Krueger, David and Tanaka, Hidenori
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: We study neural network loss landscapes through the lens of mode connectivity, the observation that minimizers of neural networks retrieved via training on a dataset are connected via simple paths of low loss. Specifically, we ask the following question: are minimizers that rely on different mechanisms for making their predictions connected via simple paths of low loss? We provide a definition of mechanistic similarity as shared invariances to input transformations and demonstrate that lack of linear connectivity between two models implies they use dissimilar mechanisms for making their predictions. Relevant to practice, this result helps us demonstrate that naive fine-tuning on a downstream dataset can fail to alter a model’s mechanisms, e.g., fine-tuning can fail to eliminate a model’s reliance on spurious attributes. Our analysis also motivates a method for targeted alteration of a model’s mechanisms, named connectivity-based fine-tuning (CBFT), which we analyze using several synthetic datasets for the task of reducing a model’s reliance on spurious attributes.
A Unifying Framework to the Analysis of Interaction Methods using Synergy Functions
Authors: Lundstrom, Daniel and Razaviyayn, Meisam
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Deep learning has revolutionized many areas of machine learning, from computer vision to natural language processing, but these high-performance models are generally “black box." Explaining such models would improve transparency and trust in AI-powered decision making and is necessary for understanding other practical needs such as robustness and fairness. A popular means of enhancing model transparency is to quantify how individual inputs contribute to model outputs (called attributions) and the magnitude of interactions between groups of inputs. A growing number of these methods import concepts and results from game theory to produce attributions and interactions. This work presents a unifying framework for game-theory-inspired attribution and $k^\textth$-order interaction methods. We show that, given modest assumptions, a unique full account of interactions between features, called synergies, is possible in the continuous input setting. We identify how various methods are characterized by their policy of distributing synergies. We establish that gradient-based methods are characterized by their actions on monomials, a type of synergy function, and introduce unique gradient-based methods. We show that the combination of various criteria uniquely defines the attribution/interaction methods. Thus, the community needs to identify goals and contexts when developing and employing attribution and interaction methods.
SegCLIP: Patch Aggregation with Learnable Centers for Open-Vocabulary Semantic Segmentation
Authors: Luo, Huaishao and Bao, Junwei and Wu, Youzheng and He, Xiaodong and Li, Tianrui
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Recently, the contrastive language-image pre-training, e.g., CLIP, has demonstrated promising results on various downstream tasks. The pre-trained model can capture enriched visual concepts for images by learning from a large scale of text-image data. However, transferring the learned visual knowledge to open-vocabulary semantic segmentation is still under-explored. In this paper, we propose a CLIP-based model named SegCLIP for the topic of open-vocabulary segmentation in an annotation-free manner. The SegCLIP achieves segmentation based on ViT and the main idea is to gather patches with learnable centers to semantic regions through training on text-image pairs. The gathering operation can dynamically capture the semantic groups, which can be used to generate the final segmentation results. We further propose a reconstruction loss on masked patches and a superpixel-based KL loss with pseudo-labels to enhance the visual representation. Experimental results show that our model achieves comparable or superior segmentation accuracy on the PASCAL VOC 2012 (+0.3% mIoU), PASCAL Context (+2.3% mIoU), and COCO (+2.2% mIoU) compared with baselines. We release the code at https://github.com/ArrowLuo/SegCLIP.
Image Restoration with Mean-Reverting Stochastic Differential Equations
Authors: Luo, Ziwei and Gustafsson, Fredrik K. and Zhao, Zheng and Sjölund, Jens and Schön, Thomas B.
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: This paper presents a stochastic differential equation (SDE) approach for general-purpose image restoration. The key construction consists in a mean-reverting SDE that transforms a high-quality image into a degraded counterpart as a mean state with fixed Gaussian noise. Then, by simulating the corresponding reverse-time SDE, we are able to restore the origin of the low-quality image without relying on any task-specific prior knowledge. Crucially, the proposed mean-reverting SDE has a closed-form solution, allowing us to compute the ground truth time-dependent score and learn it with a neural network. Moreover, we propose a maximum likelihood objective to learn an optimal reverse trajectory that stabilizes the training and improves the restoration results. The experiments show that our proposed method achieves highly competitive performance in quantitative comparisons on image deraining, deblurring, and denoising, setting a new state-of-the-art on two deraining datasets. Finally, the general applicability of our approach is further demonstrated via qualitative results on image super-resolution, inpainting, and dehazing. Code is available at https://github.com/Algolzw/image-restoration-sde.
Dimensionality Reduction for General KDE Mode Finding
Authors: Luo, Xinyu and Musco, Christopher and Widdershoven, Cas
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Finding the mode of a high dimensional probability distribution $\mathcalD$ is a fundamental algorithmic problem in statistics and data analysis. There has been particular interest in efficient methods for solving the problem when $\mathcalD$ is represented as a mixture model or kernel density estimate, although few algorithmic results with worst-case approximation and runtime guarantees are known. In this work, we significantly generalize a result of (LeeLiMusco:2021) on mode approximation for Gaussian mixture models. We develop randomized dimensionality reduction methods for mixtures involving a broader class of kernels, including the popular logistic, sigmoid, and generalized Gaussian kernels. As in Lee et al.’s work, our dimensionality reduction results yield quasi-polynomial algorithms for mode finding with multiplicative accuracy $(1-ε)$ for any $ε > 0$. Moreover, when combined with gradient descent, they yield efficient practical heuristics for the problem. In addition to our positive results, we prove a hardness result for box kernels, showing that there is no polynomial time algorithm for finding the mode of a kernel density estimate, unless $\mathitP = \mathitNP$. Obtaining similar hardness results for kernels used in practice (like Gaussian or logistic kernels) is an interesting future direction.
Iterative Approximate Cross-Validation
Authors: Luo, Yuetian and Ren, Zhimei and Barber, Rina
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Cross-validation (CV) is one of the most popular tools for assessing and selecting predictive models. However, standard CV suffers from high computational cost when the number of folds is large. Recently, under the empirical risk minimization (ERM) framework, a line of works proposed efficient methods to approximate CV based on the solution of the ERM problem trained on the full dataset. However, in large-scale problems, it can be hard to obtain the exact solution of the ERM problem, either due to limited computational resources or due to early stopping as a way of preventing overfitting. In this paper, we propose a new paradigm to efficiently approximate CV when the ERM problem is solved via an iterative first-order algorithm, without running until convergence. Our new method extends existing guarantees for CV approximation to hold along the whole trajectory of the algorithm, including at convergence, thus generalizing existing CV approximation methods. Finally, we illustrate the accuracy and computational efficiency of our method through a range of empirical studies.
A Closer Look at Few-shot Classification Again
Authors: Luo, Xu and Wu, Hao and Zhang, Ji and Gao, Lianli and Xu, Jing and Song, Jingkuan
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Few-shot classification consists of a training phase where a model is learned on a relatively large dataset and an adaptation phase where the learned model is adapted to previously-unseen tasks with limited labeled samples. In this paper, we empirically prove that the training algorithm and the adaptation algorithm can be completely disentangled, which allows algorithm analysis and design to be done individually for each phase. Our meta-analysis for each phase reveals several interesting insights that may help better understand key aspects of few-shot classification and connections with other fields such as visual representation learning and transfer learning. We hope the insights and research challenges revealed in this paper can inspire future work in related directions. Code and pre-trained models (in PyTorch) are available at https://github.com/Frankluox/CloserLookAgainFewShot.
HOPE: High-order Graph ODE For Modeling Interacting Dynamics
Authors: Luo, Xiao and Yuan, Jingyang and Huang, Zijie and Jiang, Huiyu and Qin, Yifang and Ju, Wei and Zhang, Ming and Sun, Yizhou
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Leading graph ordinary differential equation (ODE) models have offered generalized strategies to model interacting multi-agent dynamical systems in a data-driven approach. They typically consist of a temporal graph encoder to get the initial states and a neural ODE-based generative model to model the evolution of dynamical systems. However, existing methods have severe deficiencies in capacity and efficiency due to the failure to model high-order correlations in long-term temporal trends. To tackle this, in this paper, we propose a novel model named High-order graph ODE (HOPE) for learning from dynamic interaction data, which can be naturally represented as a graph. It first adopts a twin graph encoder to initialize the latent state representations of nodes and edges, which consists of two branches to capture spatio-temporal correlations in complementary manners. More importantly, our HOPE utilizes a second-order graph ODE function which models the dynamics for both nodes and edges in the latent space respectively, which enables efficient learning of long-term dependencies from complex dynamical systems. Experiment results on a variety of datasets demonstrate both the effectiveness and efficiency of our proposed method.
Stabilizing GANs’ Training with Brownian Motion Controller
Authors: Luo, Tianjiao and Zhu, Ziyu and Chen, Jianfei and Zhu, Jun
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: The training process of generative adversarial networks (GANs) is unstable and does not converge globally. In this paper, we examine the stability of GANs from the perspective of control theory and propose a universal higher-order noise-based controller called Brownian Motion Controller (BMC). Starting with the prototypical case of Dirac-GANs, we design a BMC to retrieve precisely the same but reachable optimal equilibrium. We theoretically prove that the training process of DiracGANs-BMC is globally exponential stable and derive bounds on the rate of convergence. Then we extend our BMC to normal GANs and provide implementation instructions on GANs-BMC. Our experiments show that our GANs-BMC effectively stabilizes GANs’ training under StyleGANv2-ada frameworks with a faster rate of convergence, a smaller range of oscillation, and better performance in terms of FID score.
OCD: Learning to Overfit with Conditional Diffusion Models
Authors: Lutati, Shahar and Wolf, Lior
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: We present a dynamic model in which the weights are conditioned on an input sample x and are learned to match those that would be obtained by finetuning a base model on x and its label y. This mapping between an input sample and network weights is approximated by a denoising diffusion model. The diffusion model we employ focuses on modifying a single layer of the base model and is conditioned on the input, activations, and output of this layer. Since the diffusion model is stochastic in nature, multiple initializations generate different networks, forming an ensemble, which leads to further improvements. Our experiments demonstrate the wide applicability of the method for image classification, 3D reconstruction, tabular data, speech separation, and natural language processing.
DiscoBAX: Discovery of optimal intervention sets in genomic experiment design
Authors: Lyle, Clare and Mehrjou, Arash and Notin, Pascal and Jesson, Andrew and Bauer, Stefan and Gal, Yarin and Schwab, Patrick
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: The discovery of therapeutics to treat genetically-driven pathologies relies on identifying genes involved in the underlying disease mechanism. Existing approaches search over the billions of potential interventions to maximize the expected influence on the target phenotype. However, to reduce the risk of failure in future stages of trials, practical experiment design aims to find a set of interventions that maximally change a target phenotype via diverse mechanisms. We propose DiscoBAX - a sample-efficient method for maximizing the rate of significant discoveries per experiment while simultaneously probing for a wide range of diverse mechanisms during a genomic experiment campaign. We provide theoretical guarantees of optimality under standard assumptions, and conduct a comprehensive experimental evaluation covering both synthetic as well as real-world experimental design tasks. DiscoBAX outperforms existing state-of-the-art methods for experimental design, selecting effective and diverse perturbations in biological systems.
Understanding Plasticity in Neural Networks
Authors: Lyle, Clare and Zheng, Zeyu and Nikishin, Evgenii and Avila Pires, Bernardo and Pascanu, Razvan and Dabney, Will
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Plasticity, the ability of a neural network to quickly change its predictions in response to new information, is essential for the adaptability and robustness of deep reinforcement learning systems. Deep neural networks are known to lose plasticity over the course of training even in relatively simple learning problems, but the mechanisms driving this phenomenon are still poorly understood. This paper conducts a systematic empirical analysis into plasticity loss, with the goal of understanding the phenomenon mechanistically in order to guide the future development of targeted solutions. We find that loss of plasticity is deeply connected to changes in the curvature of the loss landscape, but that it often occurs in the absence of saturated units. Based on this insight, we identify a number of parameterization and optimization design choices which enable networks to better preserve plasticity over the course of training. We validate the utility of these findings on larger-scale RL benchmarks in the Arcade Learning Environment.
Bandits with Knapsacks: Advice on Time-Varying Demands
Authors: Lyu, Lixing and Cheung, Wang Chi
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: We consider a non-stationary Bandits with Knapsack problem. The outcome distribution at each time is scaled by a non-stationary quantity that signifies changing demand volumes. Instead of studying settings with limited non-stationarity, we investigate how online predictions on the total demand volume $Q$ allows us to improve our performance guarantees. We show that, without any prediction, any online algorithm incurs a linear-in-$T$ regret. In contrast, with online predictions on $Q$, we propose an online algorithm that judiciously incorporates the predictions, and achieve regret bounds that depends on the accuracy of the predictions. These bounds are shown to be tight in settings when prediction accuracy improves across time. Our theoretical results are corroborated by our numerical findings.
Pairwise Ranking Losses of Click-Through Rates Prediction for Welfare Maximization in Ad Auctions
Authors: Lyu, Boxiang and Feng, Zhe and Robertson, Zachary and Koyejo, Sanmi
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: We study the design of loss functions for click-through rates (CTR) to optimize (social) welfare in advertising auctions. Existing works either only focus on CTR predictions without consideration of business objectives (e.g., welfare) in auctions or assume that the distribution over the participants’ expected cost-per-impression (eCPM) is known a priori, then use various additional assumptions on the parametric form of the distribution to derive loss functions for predicting CTRs. In this work, we bring back the welfare objectives of ad auctions into CTR predictions and propose a novel weighted rankloss to train the CTR model. Compared to existing literature, our approach provides a provable guarantee on welfare but without assumptions on the eCPMs’ distribution while also avoiding the intractability of naively applying existing learning-to-rank methods. Further, we propose a theoretically justifiable technique for calibrating the losses using labels generated from a teacher network, only assuming that the teacher network has bounded $\ell_2$ generalization error. Finally, we demonstrate the advantages of the proposed loss on synthetic and real-world data.
Which Tricks are Important for Learning to Rank?
Authors: Lyzhin, Ivan and Ustimenko, Aleksei and Gulin, Andrey and Prokhorenkova, Liudmila
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Nowadays, state-of-the-art learning-to-rank methods are based on gradient-boosted decision trees (GBDT). The most well-known algorithm is LambdaMART which was proposed more than a decade ago. Recently, several other GBDT-based ranking algorithms were proposed. In this paper, we thoroughly analyze these methods in a unified setup. In particular, we address the following questions. Is direct optimization of a smoothed ranking loss preferable over optimizing a convex surrogate? How to properly construct and smooth surrogate ranking losses? To address these questions, we compare LambdaMART with YetiRank and StochasticRank methods and their modifications. We also propose a simple improvement of the YetiRank approach that allows for optimizing specific ranking loss functions. As a result, we gain insights into learning-to-rank techniques and obtain a new state-of-the-art algorithm.
Learning Neural Constitutive Laws from Motion Observations for Generalizable PDE Dynamics
Authors: Ma, Pingchuan and Chen, Peter Yichen and Deng, Bolei and Tenenbaum, Joshua B. and Du, Tao and Gan, Chuang and Matusik, Wojciech
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: We propose a hybrid neural network (NN) and PDE approach for learning generalizable PDE dynamics from motion observations. Many NN approaches learn an end-to-end model that implicitly models both the governing PDE and constitutive models (or material models). Without explicit PDE knowledge, these approaches cannot guarantee physical correctness and have limited generalizability. We argue that the governing PDEs are often well-known and should be explicitly enforced rather than learned. Instead, constitutive models are particularly suitable for learning due to their data-fitting nature. To this end, we introduce a new framework termed "Neural Constitutive Laws" (NCLaw), which utilizes a network architecture that strictly guarantees standard constitutive priors, including rotation equivariance and undeformed state equilibrium. We embed this network inside a differentiable simulation and train the model by minimizing a loss function based on the difference between the simulation and the motion observation. We validate NCLaw on various large-deformation dynamical systems, ranging from solids to fluids. After training on a single motion trajectory, our method generalizes to new geometries, initial/boundary conditions, temporal ranges, and even multi-physics systems. On these extremely out-of-distribution generalization tasks, NCLaw is orders-of-magnitude more accurate than previous NN approaches. Real-world experiments demonstrate our method’s ability to learn constitutive laws from videos.
LIV: Language-Image Representations and Rewards for Robotic Control
Authors: Ma, Yecheng Jason and Kumar, Vikash and Zhang, Amy and Bastani, Osbert and Jayaraman, Dinesh
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: We present Language-Image Value learning (LIV), a unified objective for vision-language representation and reward learning from action-free videos with text annotations. Exploiting a novel connection between dual reinforcement learning and mutual information contrastive learning, the LIV objective trains a multi-modal representation that implicitly encodes a universal value function for tasks specified as language or image goals. We use LIV to pre-train the first control-centric vision-language representation from large human video datasets such as EpicKitchen. Given only a language or image goal, the pre-trained LIV model can assign dense rewards to each frame in videos of unseen robots or humans attempting that task in unseen environments. Further, when some target domain-specific data is available, the same objective can be used to fine-tune and improve LIV and even other pre-trained representations for robotic control and reward specification in that domain. In our experiments on several simulated and real-world robot environments, LIV models consistently outperform the best prior input state representations for imitation learning, as well as reward specification methods for policy synthesis. Our results validate the advantages of joint vision-language representation and reward learning within the unified, compact LIV framework.
Graph Inductive Biases in Transformers without Message Passing
Authors: Ma, Liheng and Lin, Chen and Lim, Derek and Romero-Soriano, Adriana and Dokania, Puneet K. and Coates, Mark and Torr, Philip and Lim, Ser-Nam
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Transformers for graph data are increasingly widely studied and successful in numerous learning tasks. Graph inductive biases are crucial for Graph Transformers, and previous works incorporate them using message-passing modules and/or positional encodings. However, Graph Transformers that use message-passing inherit known issues of message-passing, and differ significantly from Transformers used in other domains, thus making transfer of research advances more difficult. On the other hand, Graph Transformers without message-passing often perform poorly on smaller datasets, where inductive biases are more crucial. To bridge this gap, we propose the Graph Inductive bias Transformer (GRIT) — a new Graph Transformer that incorporates graph inductive biases without using message passing. GRIT is based on several architectural changes that are each theoretically and empirically justified, including: learned relative positional encodings initialized with random walk probabilities, a flexible attention mechanism that updates node and node-pair representations, and injection of degree information in each layer. We prove that GRIT is expressive — it can express shortest path distances and various graph propagation matrices. GRIT achieves state-of-the-art empirical performance across a variety of graph datasets, thus showing the power that Graph Transformers without message-passing can deliver.
Learning Signed Distance Functions from Noisy 3D Point Clouds via Noise to Noise Mapping
Authors: Ma, Baorui and Liu, Yu-Shen and Han, Zhizhong
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Learning signed distance functions (SDFs) from 3D point clouds is an important task in 3D computer vision. However, without ground truth signed distances, point normals or clean point clouds, current methods still struggle from learning SDFs from noisy point clouds. To overcome this challenge, we propose to learn SDFs via a noise to noise mapping, which does not require any clean point cloud or ground truth supervision for training. Our novelty lies in the noise to noise mapping which can infer a highly accurate SDF of a single object or scene from its multiple or even single noisy point cloud observations. Our novel learning manner is supported by modern Lidar systems which capture multiple noisy observations per second. We achieve this by a novel loss which enables statistical reasoning on point clouds and maintains geometric consistency although point clouds are irregular, unordered and have no point correspondence among noisy observations. Our evaluation under the widely used benchmarks demonstrates our superiority over the state-of-the-art methods in surface reconstruction, point cloud denoising and upsampling. Our code, data, and pre-trained models are available at https://github.com/mabaorui/Noise2NoiseMapping/ .
Learning Intuitive Policies Using Action Features
Authors: Ma, Mingwei and Liu, Jizhou and Sokota, Samuel and Kleiman-Weiner, Max and Foerster, Jakob Nicolaus
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: An unaddressed challenge in multi-agent coordination is to enable AI agents to exploit the semantic relationships between the features of actions and the features of observations. Humans take advantage of these relationships in highly intuitive ways. For instance, in the absence of a shared language, we might point to the object we desire or hold up our fingers to indicate how many objects we want. To address this challenge, we investigate the effect of network architecture on the propensity of learning algorithms to exploit these semantic relationships. Across a procedurally generated coordination task, we find that attention-based architectures that jointly process a featurized representation of observations and actions have a better inductive bias for learning intuitive policies. Through fine-grained evaluation and scenario analysis, we show that the resulting policies are human-interpretable. Moreover, such agents coordinate with people without training on any human data.
Over-parametrization via Lifting for Low-rank Matrix Sensing: Conversion of Spurious Solutions to Strict Saddle Points
Authors: Ma, Ziye and Molybog, Igor and Lavaei, Javad and Sojoudi, Somayeh
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: This paper studies the role of over-parametrization in solving non-convex optimization problems. The focus is on the important class of low-rank matrix sensing, where we propose an infinite hierarchy of non-convex problems via the lifting technique and the Burer-Monteiro factorization. This contrasts with the existing over-parametrization technique where the search rank is limited by the dimension of the matrix and it does not allow a rich over-parametrization of an arbitrary degree. We show that although the spurious solutions of the problem remain stationary points through the hierarchy, they will be transformed into strict saddle points (under some technical conditions) and can be escaped via local search methods. This is the first result in the literature showing that over-parametrization creates a negative curvature for escaping spurious solutions. We also derive a bound on how much over-parametrization is requited to enable the elimination of spurious solutions.
Buying Information for Stochastic Optimization
Authors: Ma, Mingchen and Tzamos, Christos
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Stochastic optimization is one of the central problems in Machine Learning and Theoretical Computer Science. In the standard model, the algorithm is given a fixed distribution known in advance. In practice though, one may acquire at a cost extra information to make better decisions. In this paper, we study how to buy information for stochastic optimization and formulate this question as an online learning problem. Assuming the learner has an oracle for the original optimization problem, we design a $2$-competitive deterministic algorithm and a $e/(e-1)$-competitive randomized algorithm for buying information. We show that this ratio is tight as the problem is equivalent to a robust generalization of the ski-rental problem, which we call super-martingale stopping. We also consider an adaptive setting where the learner can choose to buy information after taking some actions for the underlying optimization problem. We focus on the classic optimization problem, Min-Sum Set Cover, where the goal is to quickly find an action that covers a given request drawn from a known distribution. We provide an $8$-competitive algorithm running in polynomial time that chooses actions and decides when to buy information about the underlying request.