mtybilly/Instruct2DS huggingface dataset:
Diffusion Rejection Sampling
Authors: Na, Byeonghu and Kim, Yeongmin and Park, Minsang and Shin, Donghyeok and Kang, Wanmo and Moon, Il-Chul
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: Recent advances in powerful pre-trained diffusion models encourage the development of methods to improve the sampling performance under well-trained diffusion models. This paper introduces Diffusion Rejection Sampling (DiffRS), which uses a rejection sampling scheme that aligns the sampling transition kernels with the true ones at each timestep. The proposed method can be viewed as a mechanism that evaluates the quality of samples at each intermediate timestep and refines them with varying effort depending on the sample. Theoretical analysis shows that DiffRS can achieve a tighter bound on sampling error compared to pre-trained models. Empirical results demonstrate the state-of-the-art performance of DiffRS on the benchmark datasets and the effectiveness of DiffRS for fast diffusion samplers and large-scale text-to-image diffusion models. Our code is available at https://github.com/aailabkaist/DiffRS.
LAGMA: LAtent Goal-guided Multi-Agent Reinforcement Learning
Authors: Na, Hyungho and Moon, Il-Chul
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: In cooperative multi-agent reinforcement learning (MARL), agents collaborate to achieve common goals, such as defeating enemies and scoring a goal. However, learning goal-reaching paths toward such a semantic goal takes a considerable amount of time in complex tasks and the trained model often fails to find such paths. To address this, we present LAtent Goal-guided Multi-Agent reinforcement learning (LAGMA), which generates a goal-reaching trajectory in latent space and provides a latent goal-guided incentive to transitions toward this reference trajectory. LAGMA consists of three major components: (a) quantized latent space constructed via a modified VQ-VAE for efficient sample utilization, (b) goal-reaching trajectory generation via extended VQ codebook, and (c) latent goal-guided intrinsic reward generation to encourage transitions towards the sampled goal-reaching path. The proposed method is evaluated by StarCraft II with both dense and sparse reward settings and Google Research Football. Empirical results show further performance improvement over state-of-the-art baselines.
Learning in Deep Factor Graphs with Gaussian Belief Propagation
Authors: Nabarro, Seth and Van Der Wilk, Mark and Davison, Andrew
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: We propose an approach to do learning in Gaussian factor graphs. We treat all relevant quantities (inputs, outputs, parameters, activations) as random variables in a graphical model, and view training and prediction as inference problems with different observed nodes. Our experiments show that these problems can be efficiently solved with belief propagation (BP), whose updates are inherently local, presenting exciting opportunities for distributed and asynchronous training. Our approach can be scaled to deep networks and provides a natural means to do continual learning: use the BP-estimated posterior of the current task as a prior for the next. On a video denoising task we demonstrate the benefit of learnable parameters over a classical factor graph approach and we show encouraging performance of deep factor graphs for continual image classification.
Don’t be so Negative! Score-based Generative Modeling with Oracle-assisted Guidance
Authors: Naderiparizi, Saeid and Liang, Xiaoxuan and Cohan, Setareh and Zwartsenberg, Berend and Wood, Frank
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: Score-based diffusion models are a powerful class of generative models, widely utilized across diverse domains. Despite significant advancements in large-scale tasks such as text-to-image generation, their application to constrained domains has received considerably less attention. This work addresses model learning in a setting where, in addition to the training dataset, there further exists side-information in the form of an oracle that can label samples as being outside the support of the true data generating distribution. Specifically we develop a new denoising diffusion probabilistic modeling methodology, Gen-neG, that leverages this additional side-information. Gen-neG builds on classifier guidance in diffusion models to guide the generation process towards the positive support region indicated by the oracle. We empirically establish the utility of Gen-neG in applications including collision avoidance in self-driving simulators and safety-guarded human motion generation.
Conditionally-Conjugate Gaussian Process Factor Analysis for Spike Count Data via Data Augmentation
Authors: Nadew, Yididiya Y. and Fan, Xuhui and Quinn, Christopher John
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: Gaussian process factor analysis (GPFA) is a latent variable modeling technique commonly used to identify smooth, low-dimensional latent trajectories underlying high-dimensional neural recordings. Specifically, researchers model spiking rates as Gaussian observations, resulting in tractable inference. Recently, GPFA has been extended to model spike count data. However, due to the non-conjugacy of the likelihood, the inference becomes intractable. Prior works rely on either black-box inference techniques, numerical integration or polynomial approximations of the likelihood to handle intractability. To overcome this challenge, we propose a conditionally-conjugate Gaussian process factor analysis (ccGPFA) resulting in both analytically and computationally tractable inference for modeling neural activity from spike count data. In particular, we develop a novel data augmentation based method that renders the model conditionally conjugate. Consequently, our model enjoys the advantage of simple closed-form updates using a variational EM algorithm. Furthermore, due to its conditional conjugacy, we show our model can be readily scaled using sparse Gaussian Processes and accelerated inference via natural gradients. To validate our method, we empirically demonstrate its efficacy through experiments.
Slicing Mutual Information Generalization Bounds for Neural Networks
Authors: Nadjahi, Kimia and Greenewald, Kristjan and Gabrielsson, Rickard Brüel and Solomon, Justin
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: The ability of machine learning (ML) algorithms to generalize well to unseen data has been studied through the lens of information theory, by bounding the generalization error with the input-output mutual information (MI), i.e., the MI between the training data and the learned hypothesis. Yet, these bounds have limited practicality for modern ML applications (e.g., deep learning), due to the difficulty of evaluating MI in high dimensions. Motivated by recent findings on the compressibility of neural networks, we consider algorithms that operate by <em>slicing</em> the parameter space, i.e., trained on random lower-dimensional subspaces. We introduce new, tighter information-theoretic generalization bounds tailored for such algorithms, demonstrating that slicing improves generalization. Our bounds offer significant computational and statistical advantages over standard MI bounds, as they rely on scalable alternative measures of dependence, i.e., disintegrated mutual information and $k$-sliced mutual information. Then, we extend our analysis to algorithms whose parameters do not need to exactly lie on random subspaces, by leveraging rate-distortion theory. This strategy yields generalization bounds that incorporate a distortion term measuring model compressibility under slicing, thereby tightening existing bounds without compromising performance or requiring model compression. Building on this, we propose a regularization scheme enabling practitioners to control generalization through compressibility. Finally, we empirically validate our results and achieve the computation of non-vacuous information-theoretic generalization bounds for neural networks, a task that was previously out of reach.
PairNet: Training with Observed Pairs to Estimate Individual Treatment Effect
Authors: Nagalapatti, Lokesh and Singhal, Pranava and Ghosh, Avishek and Sarawagi, Sunita
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: Given a dataset of individuals each described by a covariate vector, a treatment, and an observed outcome on the treatment, the goal of the individual treatment effect (ITE) estimation task is to predict outcome changes resulting from a change in treatment. A fundamental challenge is that in the observational data, a covariate’s outcome is observed only under one treatment, whereas we need to infer the difference in outcomes under two different treatments. Several existing approaches address this issue through training with inferred pseudo-outcomes, but their success relies on the quality of these pseudo-outcomes. We propose PairNet, a novel ITE estimation training strategy that minimizes losses over pairs of examples based on their factual observed outcomes. Theoretical analysis for binary treatments reveals that PairNet is a consistent estimator of ITE risk, and achieves smaller generalization error than baseline models. Empirical comparison with thirteen existing methods across eight benchmarks, covering both discrete and continuous treatments, shows that PairNet achieves significantly lower ITE error compared to the baselines. Also, it is model-agnostic and easy to implement.
Density Ratio Estimation with Doubly Strong Robustness
Authors: Nagumo, Ryosuke and Fujisawa, Hironori
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: We develop two density ratio estimation (DRE) methods with robustness to outliers. These are based on the divergence with a weight function to weaken the adverse effects of outliers. One is based on the Unnormalized Kullback-Leibler divergence, called Weighted DRE, and its optimization is a convex problem. The other is based on the γ-divergence, called γ-DRE, which improves a normalizing term problem of Weighted DRE. Its optimization is a DC (Difference of Convex functions) problem and needs more computation than a convex problem. These methods have doubly strong robustness, which means robustness to the heavy contamination of both the reference and target distributions. Numerical experiments show that our proposals are more robust than the previous methods.
Solving Poisson Equations using Neural Walk-on-Spheres
Authors: Nam, Hong Chul and Berner, Julius and Anandkumar, Anima
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: We propose Neural Walk-on-Spheres (NWoS), a novel neural PDE solver for the efficient solution of high-dimensional Poisson equations. Leveraging stochastic representations and Walk-on-Spheres methods, we develop novel losses for neural networks based on the recursive solution of Poisson equations on spheres inside the domain. The resulting method is highly parallelizable and does not require spatial gradients for the loss. We provide a comprehensive comparison against competing methods based on PINNs, the Deep Ritz method, and (backward) stochastic differential equations. In several challenging, high-dimensional numerical examples, we demonstrate the superiority of NWoS in accuracy, speed, and computational costs. Compared to commonly used PINNs, our approach can reduce memory usage and errors by orders of magnitude. Furthermore, we apply NWoS to problems in PDE-constrained optimization and molecular dynamics to show its efficiency in practical applications.
Time Weaver: A Conditional Time Series Generation Model
Authors: Narasimhan, Sai Shankar and Agarwal, Shubhankar and Akcin, Oguzhan and Sanghavi, Sujay and Chinchali, Sandeep P.
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: Imagine generating a city’s electricity demand pattern based on weather, the presence of an electric vehicle, and location, which could be used for capacity planning during a winter freeze. Such real-world time series are often enriched with paired heterogeneous contextual metadata (e.g., weather and location). Current approaches to time series generation often ignore this paired metadata. Additionally, the heterogeneity in metadata poses several practical challenges in adapting existing conditional generation approaches from the image, audio, and video domains to the time series domain. To address this gap, we introduce TIME WEAVER, a novel diffusion-based model that leverages the heterogeneous metadata in the form of categorical, continuous, and even time-variant variables to significantly improve time series generation. Additionally, we show that naive extensions of standard evaluation metrics from the image to the time series domain are insufficient. These metrics do not penalize conditional generation approaches for their poor specificity in reproducing the metadata-specific features in the generated time series. Thus, we innovate a novel evaluation metric that accurately captures the specificity of conditional generation and the realism of the generated time series. We show that TIME WEAVER outperforms state-of-the-art benchmarks, such as Generative Adversarial Networks (GANs), by up to 30% in downstream classification tasks on real-world energy, medical, air quality, and traffic datasets.
PIVOT: Iterative Visual Prompting Elicits Actionable Knowledge for VLMs
Authors: Nasiriany, Soroush and Xia, Fei and Yu, Wenhao and Xiao, Ted and Liang, Jacky and Dasgupta, Ishita and Xie, Annie and Driess, Danny and Wahid, Ayzaan and Xu, Zhuo and Vuong, Quan and Zhang, Tingnan and Lee, Tsang-Wei Edward and Lee, Kuang-Huei and Xu, Peng and Kirmani, Sean and Zhu, Yuke and Zeng, Andy and Hausman, Karol and Heess, Nicolas and Finn, Chelsea and Levine, Sergey and Ichter, Brian
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: Vision language models (VLMs) have shown impressive capabilities across a variety of tasks, from logical reasoning to visual understanding. This opens the door to richer interaction with the world, for example robotic control. However, VLMs produce only textual outputs, while robotic control and other spatial tasks require outputting continuous coordinates, actions, or trajectories. How can we enable VLMs to handle such settings without fine-tuning on task-specific data? In this paper, we propose a novel visual prompting approach for VLMs that we call Prompting with Iterative Visual Optimization (PIVOT), which casts tasks as iterative visual question answering. In each iteration, the image is annotated with a visual representation of proposals that the VLM can refer to (e.g., candidate robot actions, localizations, or trajectories). The VLM then selects the best ones for the task. These proposals are iteratively refined, allowing the VLM to eventually zero in on the best available answer. We investigate PIVOT on real-world robotic navigation, real-world manipulation from images, instruction following in simulation, and additional spatial inference tasks such as localization. We find, perhaps surprisingly, that our approach enables zero-shot control of robotic systems without any robot training data, navigation in a variety of environments, and other capabilities. Although current performance is far from perfect, our work highlights potentials and limitations of this new regime and shows a promising approach for Internet-Scale VLMs in robotic and spatial reasoning domains.
Overestimation, Overfitting, and Plasticity in Actor-Critic: the Bitter Lesson of Reinforcement Learning
Authors: Nauman, Michal and Bortkiewicz, Michał and Miłoś, Piotr and Trzcinski, Tomasz and Ostaszewski, Mateusz and Cygan, Marek
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: Recent advancements in off-policy Reinforcement Learning (RL) have significantly improved sample efficiency, primarily due to the incorporation of various forms of regularization that enable more gradient update steps than traditional agents. However, many of these techniques have been tested in limited settings, often on tasks from single simulation benchmarks and against well-known algorithms rather than a range of regularization approaches. This limits our understanding of the specific mechanisms driving RL improvements. To address this, we implemented over 60 different off-policy agents, each integrating established regularization techniques from recent state-of-the-art algorithms. We tested these agents across 14 diverse tasks from 2 simulation benchmarks, measuring training metrics related to overestimation, overfitting, and plasticity loss — issues that motivate the examined regularization techniques. Our findings reveal that while the effectiveness of a specific regularization setup varies with the task, certain combinations consistently demonstrate robust and superior performance. Notably, a simple Soft Actor-Critic agent, appropriately regularized, reliably finds a better-performing policy within the training regime, which previously was achieved mainly through model-based approaches.
Box Facets and Cut Facets of Lifted Multicut Polytopes
Authors: Naumann, Lucas Fabian and Irmai, Jannik and Zhao, Shengxian and Andres, Bjoern
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: The lifted multicut problem has diverse applications in the field of computer vision. Exact algorithms based on linear programming require an understanding of lifted multicut polytopes. Despite recent progress, two fundamental questions about these polytopes have remained open: Which lower box inequalities define facets, and which cut inequalities define facets? In this article, we answer the first question by establishing conditions that are necessary, sufficient and efficiently decidable. Toward the second question, we show that deciding facet-definingness of cut inequalities is NP-hard. This completes the analysis of canonical facets of lifted multicut polytopes.
Equivariant Deep Weight Space Alignment
Authors: Navon, Aviv and Shamsian, Aviv and Fetaya, Ethan and Chechik, Gal and Dym, Nadav and Maron, Haggai
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: Permutation symmetries of deep networks make basic operations like model merging and similarity estimation challenging. In many cases, aligning the weights of the networks, i.e., finding optimal permutations between their weights, is necessary. Unfortunately, weight alignment is an NP-hard problem. Prior research has mainly focused on solving relaxed versions of the alignment problem, leading to either time-consuming methods or sub-optimal solutions. To accelerate the alignment process and improve its quality, we propose a novel framework aimed at learning to solve the weight alignment problem, which we name Deep-Align. To that end, we first prove that weight alignment adheres to two fundamental symmetries and then, propose a deep architecture that respects these symmetries. Notably, our framework does not require any labeled data. We provide a theoretical analysis of our approach and evaluate Deep-Align on several types of network architectures and learning setups. Our experimental results indicate that a feed-forward pass with Deep-Align produces better or equivalent alignments compared to those produced by current optimization algorithms. Additionally, our alignments can be used as an effective initialization for other methods, leading to improved solutions with a significant speedup in convergence.
Dynamic Memory Compression: Retrofitting LLMs for Accelerated Inference
Authors: Nawrot, Piotr and Łańcucki, Adrian and Chochowski, Marcin and Tarjan, David and Ponti, Edoardo
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: Transformers have emerged as the backbone of large language models (LLMs). However, generation remains inefficient due to the need to store in memory a cache of key–value representations for past tokens, whose size scales linearly with the input sequence length and batch size. As a solution, we propose Dynamic Memory Compression (DMC), a method for on-line key–value cache compression at inference time. Most importantly, the model learns to apply different compression ratios in different heads and layers. We retrofit pre-trained LLMs such as Llama 2 (7B, 13B and 70B) into DMC Transformers, achieving up to $∼ 3.7 \times$ throughput increase during auto-regressive inference on an NVIDIA H100 GPU. DMC is applied via continued pre-training on a negligible percentage of the original data without adding any extra parameters. We find that DMC preserves the original downstream performance with up to 4$\times$ cache compression, outperforming up-trained grouped-query attention (GQA) and key–value eviction policies (H$_2$O, TOVA). GQA and DMC can be even combined to obtain compounded gains. As a result DMC fits longer contexts and larger batches within any given memory budget. We release the DMC code and models at https://github.com/NVIDIA/Megatron-LM/tree/DMC.
Stable Differentiable Causal Discovery
Authors: Nazaret, Achille and Hong, Justin and Azizi, Elham and Blei, David
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: Inferring causal relationships as directed acyclic graphs (DAGs) is an important but challenging problem. Differentiable Causal Discovery (DCD) is a promising approach to this problem, framing the search as a continuous optimization. But existing DCD methods are numerically unstable, with poor performance beyond tens of variables. In this paper, we propose Stable Differentiable Causal Discovery (SDCD), a new method that improves previous DCD methods in two ways: (1) It employs an alternative constraint for acyclicity; this constraint is more stable, both theoretically and empirically, and fast to compute. (2) It uses a training procedure tailored for sparse causal graphs, which are common in real-world scenarios. We first derive SDCD and prove its stability and correctness. We then evaluate it with both observational and interventional data and in both small-scale and large-scale settings. We find that SDCD outperforms existing methods in convergence speed and accuracy, and can scale to thousands of variables.
SelfVC: Voice Conversion With Iterative Refinement using Self Transformations
Authors: Neekhara, Paarth and Hussain, Shehzeen Samarah and Valle, Rafael and Ginsburg, Boris and Ranjan, Rishabh and Dubnov, Shlomo and Koushanfar, Farinaz and Mcauley, Julian
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: We propose SelfVC, a training strategy to iteratively improve a voice conversion model with self-synthesized examples. Previous efforts on voice conversion focus on factorizing speech into explicitly disentangled representations that separately encode speaker characteristics and linguistic content. However, disentangling speech representations to capture such attributes using task-specific loss terms can lead to information loss. In this work, instead of explicitly disentangling attributes with loss terms, we present a framework to train a controllable voice conversion model on entangled speech representations derived from self-supervised learning (SSL) and speaker verification models. First, we develop techniques to derive prosodic information from the audio signal and SSL representations to train predictive submodules in the synthesis model. Next, we propose a training strategy to iteratively improve the synthesis model for voice conversion, by creating a challenging training objective using self-synthesized examples. We demonstrate that incorporating such self-synthesized examples during training improves the speaker similarity of generated speech as compared to a baseline voice conversion model trained solely on heuristically perturbed inputs. Our framework is trained without any text and achieves state-of-the-art results in zero-shot voice conversion on metrics evaluating naturalness, speaker similarity, and intelligibility of synthesized audio.
A Computational Framework for Solving Wasserstein Lagrangian Flows
Authors: Neklyudov, Kirill and Brekelmans, Rob and Tong, Alexander and Atanackovic, Lazar and Liu, Qiang and Makhzani, Alireza
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: The dynamical formulation of the optimal transport can be extended through various choices of the underlying geometry (<em>kinetic energy</em>), and the regularization of density paths (<em>potential energy</em>). These combinations yield different variational problems (<em>Lagrangians</em>), encompassing many variations of the optimal transport problem such as the Schrödinger bridge, unbalanced optimal transport, and optimal transport with physical constraints, among others. In general, the optimal density path is unknown, and solving these variational problems can be computationally challenging. We propose a novel deep learning based framework approaching all of these problems from a unified perspective. Leveraging the dual formulation of the Lagrangians, our method does not require simulating or backpropagating through the trajectories of the learned dynamics, and does not need access to optimal couplings. We showcase the versatility of the proposed framework by outperforming previous approaches for the single-cell trajectory inference, where incorporating prior knowledge into the dynamics is crucial for correct predictions.
On The Fairness Impacts of Hardware Selection in Machine Learning
Authors: Nelaturu, Sree Harsha and Ravichandran, Nishaanth Kanna and Tran, Cuong and Hooker, Sara and Fioretto, Ferdinando
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: In the machine learning ecosystem, hardware selection is often regarded as a mere utility, overshadowed by the spotlight on algorithms and data. This is especially relevant in contexts like ML-as-a-service platforms, where users often lack control over the hardware used for model deployment. This paper investigates the influence of hardware on the delicate balance between model performance and fairness. We demonstrate that hardware choices can exacerbate existing disparities, attributing these discrepancies to variations in gradient flows and loss surfaces across different demographic groups. Through both theoretical and empirical analysis, the paper not only identifies the underlying factors but also proposes an effective strategy for mitigating hardware-induced performance imbalances.
Dealing With Unbounded Gradients in Stochastic Saddle-point Optimization
Authors: Neu, Gergely and Okolo, Nneka
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: We study the performance of stochastic first-order methods for finding saddle points of convex-concave functions. A notorious challenge faced by such methods is that the gradients can grow arbitrarily large during optimization, which may result in instability and divergence. In this paper, we propose a simple and effective regularization technique that stabilizes the iterates and yields meaningful performance guarantees even if the domain and the gradient noise scales linearly with the size of the iterates (and is thus potentially unbounded). Besides providing a set of general results, we also apply our algorithm to a specific problem in reinforcement learning, where it leads to performance guarantees for finding near-optimal policies in an average-reward MDP without prior knowledge of the bias span.
Score-Based Causal Discovery of Latent Variable Causal Models
Authors: Ng, Ignavier and Dong, Xinshuai and Dai, Haoyue and Huang, Biwei and Spirtes, Peter and Zhang, Kun
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: Identifying latent variables and the causal structure involving them is essential across various scientific fields. While many existing works fall under the category of constraint-based methods (with e.g. conditional independence or rank deficiency tests), they may face empirical challenges such as testing-order dependency, error propagation, and choosing an appropriate significance level. These issues can potentially be mitigated by properly designed score-based methods, such as Greedy Equivalence Search (GES) (Chickering, 2002) in the specific setting without latent variables. Yet, formulating score-based methods with latent variables is highly challenging. In this work, we develop score-based methods that are capable of identifying causal structures containing causally-related latent variables with identifiability guarantees. Specifically, we show that a properly formulated scoring function can achieve score equivalence and consistency for structure learning of latent variable causal models. We further provide a characterization of the degrees of freedom for the marginal over the observed variables under multiple structural assumptions considered in the literature, and accordingly develop both exact and continuous score-based methods. This offers a unified view of several existing constraint-based methods with different structural assumptions. Experimental results validate the effectiveness of the proposed methods.
Measuring Stochastic Data Complexity with Boltzmann Influence Functions
Authors: Ng, Nathan Hoyen and Grosse, Roger Baker and Ghassemi, Marzyeh
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: Estimating the uncertainty of a model’s prediction on a test point is a crucial part of ensuring reliability and calibration under distribution shifts.A minimum description length approach to this problem uses the predictive normalized maximum likelihood (pNML) distribution, which considers every possible label for a data point, and decreases confidence in a prediction if other labels are also consistent with the model and training data. In this work we propose IF-COMP, a scalable and efficient approximation of the pNML distribution that linearizes the model with a temperature-scaled Boltzmann influence function. IF-COMP can be used to produce well-calibrated predictions on test points as well as measure complexity in both labelled and unlabelled settings. We experimentally validate IF-COMP on uncertainty calibration, mislabel detection, and OOD detection tasks, where it consistently matches or beats strong baseline methods.
Is Temperature Sample Efficient for Softmax Gaussian Mixture of Experts?
Authors: Nguyen, Huy and Akbarian, Pedram and Ho, Nhat
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: Dense-to-sparse gating mixture of experts (MoE) has recently become an effective alternative to a well-known sparse MoE. Rather than fixing the number of activated experts as in the latter model, which could limit the investigation of potential experts, the former model utilizes the temperature to control the softmax weight distribution and the sparsity of the MoE during training in order to stabilize the expert specialization. Nevertheless, while there are previous attempts to theoretically comprehend the sparse MoE, a comprehensive analysis of the dense-to-sparse gating MoE has remained elusive. Therefore, we aim to explore the impacts of the dense-to-sparse gate on the maximum likelihood estimation under the Gaussian MoE in this paper. We demonstrate that due to interactions between the temperature and other model parameters via some partial differential equations, the convergence rates of parameter estimations are slower than any polynomial rates, and could be as slow as $\mathcalO(1/łog(n))$, where $n$ denotes the sample size. To address this issue, we propose using a novel activation dense-to-sparse gate, which routes the output of a linear layer to an activation function before delivering them to the softmax function. By imposing linearly independence conditions on the activation function and its derivatives, we show that the parameter estimation rates are significantly improved to polynomial rates. Finally, we conduct a simulation study to empirically validate our theoretical results.
A General Theory for Softmax Gating Multinomial Logistic Mixture of Experts
Authors: Nguyen, Huy and Akbarian, Pedram and Nguyen, Trungtin and Ho, Nhat
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: Mixture-of-experts (MoE) model incorporates the power of multiple submodels via gating functions to achieve greater performance in numerous regression and classification applications. From a theoretical perspective, while there have been previous attempts to comprehend the behavior of that model under the regression settings through the convergence analysis of maximum likelihood estimation in the Gaussian MoE model, such analysis under the setting of a classification problem has remained missing in the literature. We close this gap by establishing the convergence rates of density estimation and parameter estimation in the softmax gating multinomial logistic MoE model. Notably, when part of the expert parameters vanish, these rates are shown to be slower than polynomial rates owing to an inherent interaction between the softmax gating and expert functions via partial differential equations. To address this issue, we propose using a novel class of modified softmax gating functions which transform the input before delivering them to the gating functions. As a result, the previous interaction disappears and the parameter estimation rates are significantly improved.
PARCv2: Physics-aware Recurrent Convolutional Neural Networks for Spatiotemporal Dynamics Modeling
Authors: Nguyen, Phong C.H. and Cheng, Xinlun and Azarfar, Shahab and Seshadri, Pradeep and Nguyen, Yen T. and Kim, Munho and Choi, Sanghun and Udaykumar, H.S. and Baek, Stephen
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: Modeling unsteady, fast transient, and advection-dominated physics problems is a pressing challenge for physics-aware deep learning (PADL). The physics of complex systems is governed by large systems of partial differential equations (PDEs) and ancillary constitutive models with nonlinear structures, as well as evolving state fields exhibiting sharp gradients and rapidly deforming material interfaces. Here, we investigate an inductive bias approach that is versatile and generalizable to model generic nonlinear field evolution problems. Our study focuses on the recent physics-aware recurrent convolutions (PARC), which incorporates a differentiator-integrator architecture that inductively models the spatiotemporal dynamics of generic physical systems. We extend the capabilities of PARC to simulate unsteady, transient, and advection-dominant systems. The extended model, referred to as PARCv2, is equipped with differential operators to model advection-reaction-diffusion equations, as well as a hybrid integral solver for stable, long-time predictions. PARCv2 is tested on both standard benchmark problems in fluid dynamics, namely Burgers and Navier-Stokes equations, and then applied to more complex shock-induced reaction problems in energetic materials. We evaluate the behavior of PARCv2 in comparison to other physics-informed and learning bias models and demonstrate its potential to model unsteady and advection-dominant dynamics regimes.
Quality-Weighted Vendi Scores And Their Application To Diverse Experimental Design
Authors: Nguyen, Quan and Dieng, Adji Bousso
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: Experimental design techniques such as active search and Bayesian optimization are widely used in the natural sciences for data collection and discovery. However, existing techniques tend to favor exploitation over exploration of the search space, which causes them to get stuck in local optima. This <em>collapse</em> problem prevents experimental design algorithms from yielding diverse high-quality data. In this paper, we extend the Vendi scores—a family of interpretable similarity-based diversity metrics—to account for quality. We then leverage these <em>quality-weighted Vendi scores</em> to tackle experimental design problems across various applications, including drug discovery, materials discovery, and reinforcement learning. We found that quality-weighted Vendi scores allow us to construct policies for experimental design that flexibly balance quality and diversity, and ultimately assemble rich and diverse sets of high-performing data points. Our algorithms led to a 70%–170% increase in the number of effective discoveries compared to baselines.
Multiplicative Weights Update, Area Convexity and Random Coordinate Descent for Densest Subgraph Problems
Authors: Nguyen, Ta Duy and Ene, Alina
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: We study the densest subgraph problem and give algorithms via multiplicative weights update and area convexity that converge in $Ołeft(\fracłog mε^2i̊ght)$ and $Ołeft(\fracłog mε\g̊ht)$ iterations, respectively, both with nearly-linear time per iteration. Compared with the work by Bahmani et al. (2014), our MWU algorithm uses a very different and much simpler procedure for recovering the dense subgraph from the fractional solution and does not employ a binary search. Compared with the work by Boob et al. (2019), our algorithm via area convexity improves the iteration complexity by a factor $Δ$—the maximum degree in the graph, and matches the fastest theoretical runtime currently known via flows (Chekuri et al., 2022) in total time. Next, we study the dense subgraph decomposition problem and give the first practical iterative algorithm with linear convergence rate $Ołeft(mnłog\frac1ε\rh̊t)$ via accelerated random coordinate descent. This significantly improves over $Ołeft(\fracm\sqrtmnΔε\rit̊)$ time of the FISTA-based algorithm by Harb et al. (2022). In the high precision regime $εłl\frac1n$ where we can even recover the exact solution, our algorithm has a total runtime of $Ołeft(mnłog n\rig)̊$, matching the state of the art exact algorithm via parametric flows (Gallo et al., 1989). Empirically, we show that this algorithm is very practical and scales to very large graphs, and its performance is competitive with widely used methods that have significantly weaker theoretical guarantees.
On Least Square Estimation in Softmax Gating Mixture of Experts
Authors: Nguyen, Huy and Ho, Nhat and Rinaldo, Alessandro
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: Mixture of experts (MoE) model is a statistical machine learning design that aggregates multiple expert networks using a softmax gating function in order to form a more intricate and expressive model. Despite being commonly used in several applications owing to their scalability, the mathematical and statistical properties of MoE models are complex and difficult to analyze. As a result, previous theoretical works have primarily focused on probabilistic MoE models by imposing the impractical assumption that the data are generated from a Gaussian MoE model. In this work, we investigate the performance of the least squares estimators (LSE) under a deterministic MoE model where the data are sampled according to a regression model, a setting that has remained largely unexplored. We establish a condition called strong identifiability to characterize the convergence behavior of various types of expert functions. We demonstrate that the rates for estimating strongly identifiable experts, namely the widely used feed forward networks with activation functions $\mathrmsigmoid(·)$ and $\tanh(·)$, are substantially faster than those of polynomial experts, which we show to exhibit a surprising slow estimation rate. Our findings have important practical implications for expert selection.
Structure-Aware E(3)-Invariant Molecular Conformer Aggregation Networks
Authors: Nguyen, Duy Minh Ho and Lukashina, Nina and Nguyen, Tai and Le, An Thai and Nguyen, Trungtin and Ho, Nhat and Peters, Jan and Sonntag, Daniel and Zaverkin, Viktor and Niepert, Mathias
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: A molecule’s 2D representation consists of its atoms, their attributes, and the molecule’s covalent bonds. A 3D (geometric) representation of a molecule is called a conformer and consists of its atom types and Cartesian coordinates. Every conformer has a potential energy, and the lower this energy, the more likely it occurs in nature. Most existing machine learning methods for molecular property prediction consider either 2D molecular graphs or 3D conformer structure representations in isolation. Inspired by recent work on using ensembles of conformers in conjunction with 2D graph representations, we propose E(3)-invariant molecular conformer aggregation networks. The method integrates a molecule’s 2D representation with that of multiple of its conformers. Contrary to prior work, we propose a novel 2D–3D aggregation mechanism based on a differentiable solver for the Fused Gromov-Wasserstein Barycenter problem and the use of an efficient conformer generation method based on distance geometry. We show that the proposed aggregation mechanism is E(3) invariant and propose an efficient GPU implementation. Moreover, we demonstrate that the aggregation mechanism helps to significantly outperform state-of-the-art molecule property prediction methods on established datasets.
Generative Conditional Distributions by Neural (Entropic) Optimal Transport
Authors: Nguyen, Bao and Nguyen, Binh and Nguyen, Hieu Trung and Nguyen, Viet Anh
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: Learning conditional distributions is challenging because the desired outcome is not a single distribution but multiple distributions that correspond to multiple instances of the covariates. We introduce a novel neural entropic optimal transport method designed to effectively learn generative models of conditional distributions, particularly in scenarios characterized by limited sample sizes. Our method relies on the minimax training of two neural networks: a generative network parametrizing the inverse cumulative distribution functions of the conditional distributions and another network parametrizing the conditional Kantorovich potential. To prevent overfitting, we regularize the objective function by penalizing the Lipschitz constant of the network output. Our experiments on real-world datasets show the effectiveness of our algorithm compared to state-of-the-art conditional distribution learning techniques. Our implementation can be found at https://github.com/nguyenngocbaocmt02/GENTLE.
PIDformer: Transformer Meets Control Theory
Authors: Nguyen, Tam Minh and Uribe, Cesar A and Nguyen, Tan Minh and Baraniuk, Richard
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: In this work, we address two main shortcomings of transformer architectures: input corruption and rank collapse in their output representation. We unveil self-attention as an autonomous state-space model that inherently promotes smoothness in its solutions, leading to lower-rank outputs and diminished representation capacity. Moreover, the steady-state solution of the model is sensitive to input perturbations. We incorporate a Proportional-Integral-Derivative (PID) closed-loop feedback control system with a reference point into the model to improve robustness and representation capacity. This integration aims to preserve high-frequency details while bolstering model stability, rendering it more noise-resilient. The resulting controlled state-space model is theoretically proven robust and adept at addressing the rank collapse. Motivated by this control framework, we derive a novel class of transformers, PID-controlled Transformer (PIDformer), aimed at improving robustness and mitigating the rank-collapse issue inherent in softmax transformers. We empirically evaluate the model for advantages and robustness against baseline transformers across various practical tasks, including object classification, image segmentation, and language modeling.
Differentially private exact recovery for stochastic block models
Authors: Nguyen, Dung and Vullikanti, Anil Kumar
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: Stochastic block models (SBMs) are a very commonly studied network model for community detection algorithms. In the standard form of an SBM, the $n$ vertices (or nodes) of a graph are generally divided into multiple pre-determined communities (or clusters). Connections between pairs of vertices are generated randomly and independently with pre-defined probabilities, which depend on the communities containing the two nodes. A fundamental problem in SBMs is the recovery of the community structure, and sharp information-theoretic bounds are known for recoverability for many versions of SBMs. Our focus here is the recoverability problem in SBMs when the network is private. Under the edge differential privacy model, we derive conditions for exact recoverability in three different versions of SBMs, namely Asymmetric SBM (when communities have non-uniform sizes), General Structure SBM (with outliers), and Censored SBM (with edge features). Our private algorithms have polynomial running time w.r.t. the input graph’s size, and match the recovery thresholds of the non-private setting when $εi̊ghtarrowınfty$. In contrast, the previous best results for recoverability in SBMs only hold for the symmetric case (equal size communities), and run in quasi-polynomial time, or in polynomial time with recovery thresholds being tight up to some constants from the non-private settings.
Novel Spectral Algorithms for the Partial Credit Model
Authors: Nguyen, Duc and Zhang, Anderson Ye
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: The Partial Credit Model (PCM) of Andrich (1978) and Masters (1982) is a fundamental model within the psychometric literature with wide-ranging modern applications. It models the integer-valued response that a subject gives to an item where there is a natural notion of monotonic progress between consecutive response values, such as partial scores on a test and customer ratings of a product. In this paper, we introduce a novel, time-efficient and accurate statistical spectral algorithm for inference under the PCM model. We complement our algorithmic contribution with in-depth non-asymptotic statistical analysis, the first of its kind in the literature. We show that the spectral algorithm enjoys the optimal error guarantee under three different metrics, all under reasonable sampling assumptions. We leverage the efficiency of the spectral algorithm to propose a novel EM-based algorithm for learning mixtures of PCMs. We perform comprehensive experiments on synthetic and real-life datasets covering education testing, recommendation systems, and financial investment applications. We show that the proposed spectral algorithm is competitive with previously introduced algorithms in terms of accuracy while being orders of magnitude faster.