GenAI4ELab/papercli-papers huggingface dataset:
Projection-Free Online Convex Optimization via Efficient Newton Iterations
Authors: Khashayar Gatmiry; Zakaria Mhammedi
Venue: NeurIPS 2023 (NeurIPS 2023 poster)

Abstract: This paper presents new projection-free algorithms for Online Convex Optimization (OCO) over a convex domain $\mathcal{K} \subset \mathbb{R}^d$. Classical OCO algorithms (such as Online Gradient Descent) typically need to perform Euclidean projections onto the convex set $\mathcal{K}$ to ensure feasibility of their iterates. Alternative algorithms, such as those based on the Frank-Wolfe method, swap potentially-expensive Euclidean projections onto $\mathcal{K}$ for linear optimization over $\mathcal{K}$. However, such algorithms have a sub-optimal regret in OCO compared to projection-based algorithms. In this paper, we look at a third type of algorithms that output approximate Newton iterates using a self-concordant barrier for the set of interest. The use of a self-concordant barrier automatically ensures feasibility without the need of projections. However, the computation of the Newton iterates requires a matrix inverse, which can still be expensive. As our main contribution, we show how the stability of the Newton iterates can be leveraged to only compute the inverse Hessian a vanishing fractions of the rounds, leading to a new efficient projection-free OCO algorithm with a state-of-the-art regret bound.
Addressing the speed-accuracy simulation trade-off for adaptive spiking neurons
Authors: Luke Taylor; Andrew J King; Nicol Spencer Harper
Venue: NeurIPS 2023 (NeurIPS 2023 poster)

Abstract: The adaptive leaky integrate-and-fire (ALIF) model is fundamental within computational neuroscience and has been instrumental in studying our brains $\textit{in silico}$. Due to the sequential nature of simulating these neural models, a commonly faced issue is the speed-accuracy trade-off: either accurately simulate a neuron using a small discretisation time-step (DT), which is slow, or more quickly simulate a neuron using a larger DT and incur a loss in simulation accuracy. Here we provide a solution to this dilemma, by algorithmically reinterpreting the ALIF model, reducing the sequential simulation complexity and permitting a more efficient parallelisation on GPUs. We computationally validate our implementation to obtain over a $50\times$ training speedup using small DTs on synthetic benchmarks. We also obtained a comparable performance to the standard ALIF implementation on different supervised classification tasks - yet in a fraction of the training time. Lastly, we showcase how our model makes it possible to quickly and accurately fit real electrophysiological recordings of cortical neurons, where very fine sub-millisecond DTs are crucial for capturing exact spike timing.
On the Size and Approximation Error of Distilled Datasets
Authors: Alaa Maalouf; Murad Tukan; Noel Loo; Ramin Hasani; Mathias Lechner; Daniela Rus
Venue: NeurIPS 2023 (NeurIPS 2023 poster)

Abstract: Dataset Distillation is the task of synthesizing small datasets from large ones while still retaining comparable predictive accuracy to the original uncompressed dataset. Despite significant empirical progress in recent years, there is little understanding of the theoretical limitations/guarantees of dataset distillation, specifically, what excess risk is achieved by distillation compared to the original dataset, and how large are distilled datasets? In this work, we take a theoretical view on kernel ridge regression (KRR) based methods of dataset distillation such as Kernel Inducing Points. By transforming ridge regression in random Fourier features (RFF) space, we provide the first proof of the existence of small (size) distilled datasets and their corresponding excess risk for shift-invariant kernels. We prove that a small set of instances exists in the original input space such that its solution in the RFF space coincides with the solution of the original data. We further show that a KRR solution can be generated using this distilled set of instances which gives an approximation towards the KRR solution optimized on the full input data. The size of this set is linear in the dimension of the RFF space of the input set or alternatively near linear in the number of effective degrees of freedom, which is a function of the kernel, number of data points, and the regularization parameter $\lambda$. The error bound of this distilled set is also a function of $\lambda$.  We verify our bounds analytically and empirically.
Cascading Bandits: Optimizing Recommendation Frequency in Delayed Feedback Environments
Authors: Dairui Wang; Junyu Cao; Yan Zhang; Wei Qi
Venue: NeurIPS 2023 (NeurIPS 2023 poster)

Abstract: Delayed feedback is a critical problem in dynamic recommender systems. In practice, the feedback result often depends on the frequency of recommendation. Most existing online learning literature fails to consider optimization of the recommendation frequency, and regards the reward from each successfully recommended message to be equal. In this paper, we consider a novel cascading bandits setting, where individual messages from a selected list are sent to a user periodically. Whenever a user does not like a message, she may abandon the system with a probability positively correlated with the recommendation frequency.  A learning agent needs to learn both the underlying message attraction probabilities and users' abandonment probabilities through the randomly delayed feedback. We first show a dynamic programming solution to finding the optimal message sequence in deterministic scenarios, in which the reward is allowed to vary with different messages. Then we propose a polynomial time UCB-based offline learning algorithm, and discuss its performance by characterizing its regret bound. For the online setting, we propose a learning algorithm which allows adaptive content for a given user. Numerical experiment on AmEx dataset confirms the effectiveness of our algorithms.
Structured Neural Networks for Density Estimation and Causal Inference
Authors: Asic Q Chen; Ruian Shi; Xiang Gao; Ricardo Baptista; Rahul G Krishnan
Venue: NeurIPS 2023 (NeurIPS 2023 poster)

Abstract: Injecting structure into neural networks enables learning functions that satisfy invariances with respect to subsets of inputs. For instance, when learning generative models using neural networks, it is advantageous to encode the conditional independence structure of observed variables, often in the form of Bayesian networks. We propose the Structured Neural Network (StrNN), which injects structure through masking pathways in a neural network. The masks are designed via a novel relationship we explore between neural network architectures and binary matrix factorization, to ensure that the desired independencies are respected. We devise and study practical algorithms for this otherwise NP-hard design problem based on novel objectives that control the model architecture. We demonstrate the utility of StrNN in three applications: (1) binary and Gaussian density estimation with StrNN, (2) real-valued density estimation with Structured Autoregressive Flows (StrAFs) and Structured Continuous Normalizing Flows (StrCNF), and (3) interventional and counterfactual analysis with StrAFs for causal inference. Our work opens up new avenues for learning neural networks that enable data-efficient generative modeling and the use of normalizing flows for causal effect estimation.
Reusable Slotwise Mechanisms
Authors: Trang Nguyen; Amin Mansouri; Kanika Madan; Nguyen Duy Khuong; Kartik Ahuja; Dianbo Liu; Yoshua Bengio
Venue: NeurIPS 2023 (NeurIPS 2023 poster)

Abstract: Agents with the ability to comprehend and reason about the dynamics of objects would be expected to exhibit improved robustness and generalization in novel scenarios. However, achieving this capability necessitates not only an effective scene representation but also an understanding of the mechanisms governing interactions among object subsets. Recent studies have made significant progress in representing scenes using object slots. In this work, we introduce Reusable Slotwise Mechanisms, or RSM, a framework that models object dynamics by leveraging communication among slots along with a modular architecture capable of dynamically selecting reusable mechanisms for predicting the future states of each object slot. Crucially, RSM leverages the Central Contextual Information (CCI), enabling selected mechanisms to access the remaining slots through a bottleneck, effectively allowing for modeling of higher order and complex interactions that might require a sparse subset of objects. Experimental results demonstrate the superior performance of RSM compared to state-of-the-art methods across various future prediction and related downstream tasks, including Visual Question Answering and action planning. Furthermore, we showcase RSM’s Out-of-Distribution generalization ability to handle scenes in intricate scenarios.
Posterior Sampling for Competitive RL: Function Approximation and Partial Observation
Authors: Shuang Qiu; Ziyu Dai; Han Zhong; Zhaoran Wang; Zhuoran Yang; Tong Zhang
Venue: NeurIPS 2023 (NeurIPS 2023 poster)

Abstract: This paper investigates posterior sampling algorithms for competitive reinforcement learning (RL) in the context of general function approximations. Focusing on zero-sum Markov games (MGs) under two critical settings, namely self-play and adversarial learning, we first propose the self-play and adversarial generalized eluder coefficient (GEC) as complexity measures for function approximation, capturing the exploration-exploitation trade-off in MGs. Based on self-play GEC, we propose a model-based self-play posterior sampling method to control both players to learn Nash equilibrium, which can successfully handle the partial observability of states. Furthermore, we identify a set of partially observable MG models fitting MG learning with the adversarial policies of the opponent. Incorporating the adversarial GEC, we propose a model-based posterior sampling method for learning adversarial MG with potential partial observability. We further provide low regret bounds for proposed algorithms that can scale sublinearly with the proposed GEC and the number of episodes $T$. To the best of our knowledge, we for the first time develop generic model-based posterior sampling algorithms for competitive RL that can be applied to a majority of tractable zero-sum MG classes in both fully observable and partially observable MGs with self-play and adversarial learning.
A generative model of the hippocampal formation trained with theta driven local learning rules
Authors: Tom George; Kim Stachenfeld; Caswell Barry; Claudia Clopath; Tomoki Fukai
Venue: NeurIPS 2023 (NeurIPS 2023 poster)

Abstract: Advances in generative models have recently revolutionised machine learning. Meanwhile, in neuroscience, generative models have long been thought fundamental to animal intelligence. Understanding the biological mechanisms that support these processes promises to shed light on the relationship between biological and artificial intelligence. In animals, the hippocampal formation is thought to learn and use a generative model to support its role in spatial and non-spatial memory. Here we introduce a biologically plausible model of the hippocampal formation tantamount to a Helmholtz machine that we apply to a temporal stream of inputs. A novel component of our model is that fast theta-band oscillations (5-10 Hz) gate the direction of information flow throughout the network, training it akin to a high-frequency wake-sleep algorithm. Our model accurately infers the latent state of high-dimensional sensory environments and generates realistic sensory predictions. Furthermore, it can learn to path integrate by developing a ring attractor connectivity structure matching previous theoretical proposals and flexibly transfer this structure between environments. Whereas many models trade-off biological plausibility with generality, our model captures a variety of hippocampal cognitive functions under one biologically plausible local learning rule.
The Bayesian Stability Zoo
Authors: Shay Moran; Hilla Schefler; Jonathan Shafer
Venue: NeurIPS 2023 (NeurIPS 2023 poster)

Abstract: We show that many definitions of stability found in the learning theory literature are equivalent to one another. 
We distinguish between two families of definitions of stability: distribution-dependent and distribution-independent Bayesian stability. Within each family, we establish equivalences between various definitions, encompassing approximate differential privacy, pure differential privacy, replicability, global stability, perfect generalization, TV stability, mutual information stability, KL-divergence stability, and Rényi-divergence stability. Along the way, we prove boosting results that enable the amplification of the stability of a learning rule. This work is a step towards a more systematic taxonomy of stability notions in learning theory,  which can promote clarity and an improved understanding of an array of stability concepts that have emerged in recent years.
Ignorance is Bliss: Robust Control via Information Gating
Authors: Manan Tomar; Riashat Islam; Matthew E. Taylor; Sergey Levine; Philip Bachman
Venue: NeurIPS 2023 (NeurIPS 2023 poster)

Abstract: Informational parsimony provides a useful inductive bias for learning representations that achieve better generalization by being robust to noise and spurious correlations. We propose *information gating* as a way to learn parsimonious representations that identify the minimal information required for a task. When gating information, we can learn to reveal as little information as possible so that a task remains solvable, or hide as little information as possible so that a task becomes unsolvable. We gate information using a differentiable parameterization of the signal-to-noise ratio, which can be applied to arbitrary values in a network, e.g., erasing pixels at the input layer or activations in some intermediate layer. When gating at the input layer, our models learn which visual cues matter for a given task. When gating intermediate layers, our models learn which activations are needed for subsequent stages of computation. We call our approach *InfoGating*. We apply InfoGating to various objectives such as multi-step forward and inverse dynamics models, Q-learning, and behavior cloning, highlighting how InfoGating can naturally help in discarding information not relevant for control. Results show that learning to identify and use minimal information can improve generalization in downstream tasks. Policies based on InfoGating are considerably more robust to irrelevant visual features, leading to improved pretraining and finetuning of RL models.
Double Gumbel Q-Learning
Authors: David Yu-Tung Hui; Aaron Courville; Pierre-Luc Bacon
Venue: NeurIPS 2023 (NeurIPS 2023 spotlight)

Abstract: We show that Deep Neural Networks introduce two heteroscedastic Gumbel noise sources into Q-Learning.  To account for these noise sources, we propose Double Gumbel Q-Learning, a Deep Q-Learning algorithm applicable for both discrete and continuous control.  In discrete control, we derive a closed-form expression for the loss function of our algorithm.  In continuous control, this loss function is intractable and we therefore derive an approximation with a hyperparameter whose value regulates pessimism in Q-Learning.  We present a default value for our pessimism hyperparameter that enables DoubleGum to outperform DDPG, TD3, SAC, XQL, quantile regression, and Mixture-of-Gaussian Critics in aggregate over 33 tasks from DeepMind Control, MuJoCo, MetaWorld, and Box2D and show that tuning this hyperparameter may further improve sample efficiency.
Optimistic Meta-Gradients
Authors: Sebastian Flennerhag; Tom Zahavy; Brendan O'Donoghue; Hado van Hasselt; András György; Satinder Singh
Venue: NeurIPS 2023 (NeurIPS 2023 poster)

Abstract: We study the connection between gradient-based meta-learning and convex optimisation. We observe that gradient descent with momentum is a special case of meta-gradients, and building on recent results in optimisation, we prove convergence rates for meta learning in the single task setting. While a meta-learned update rule can yield faster convergence up to constant factor, it is not sufficient for acceleration. Instead, some form of optimism is required. We show that optimism in meta-learning can be captured through the recently proposed Bootstrapped Meta-Gradient (Flennerhag et. al., 2022) method, providing deeper insight into its underlying mechanics.
Recursion in Recursion: Two-Level Nested Recursion for Length Generalization with Scalability
Authors: Jishnu Ray Chowdhury; Cornelia Caragea
Venue: NeurIPS 2023 (NeurIPS 2023 poster)

Abstract: Binary Balanced Tree Recursive Neural Networks (BBT-RvNNs) enforce sequence composition according to a preset balanced binary tree structure. Thus, their non-linear recursion depth (which is the tree depth) is just $\log_2 n$ ($n$ being the sequence length). Such logarithmic scaling makes BBT-RvNNs efficient and scalable on long sequence tasks such as Long Range Arena (LRA). However, such computational efficiency comes at a cost because BBT-RvNNs cannot solve simple arithmetic tasks like ListOps. On the flip side, RvNN models (e.g., Beam Tree RvNN) that do succeed on ListOps (and other structure-sensitive tasks like formal logical inference) are generally several times more expensive (in time and space) than even Recurrent Neural Networks. In this paper, we introduce a novel framework --- Recursion in Recursion (RIR) to strike a balance between the two sides - getting some of the benefits from both worlds. In RIR, we use a form of two-level nested recursion - where the outer recursion is a $k$-ary balanced tree model with another recursive model (inner recursion) implementing its cell function. For the inner recursion, we choose Beam Tree RvNNs. To adjust Beam Tree RvNNs within RIR we also propose a novel strategy of beam alignment. Overall, this entails that the total recursive depth in RIR is upper-bounded by $k \log_k n$. Our best RIR-based model is the first model that demonstrates high ($\geq 90\%$) length-generalization performance on ListOps while at the same time being scalable enough to be trainable on long sequence inputs from LRA (it can reduce the memory usage of the original Beam Tree RvNN by hundreds of times). Moreover, in terms of accuracy in the LRA language tasks, it performs competitively with Structured State Space Models (SSMs) without any special initialization - outperforming Transformers by a large margin. On the other hand, while SSMs can marginally outperform RIR on LRA, they (SSMs) fail to length-generalize on ListOps. Our code is available at: https://github.com/JRC1995/BeamRecursionFamily/
Learning Mixtures of Gaussians Using the DDPM Objective
Authors: Kulin Shah; Sitan Chen; Adam Klivans
Venue: NeurIPS 2023 (NeurIPS 2023 poster)

Abstract: Recent works have shown that diffusion models can learn essentially any distribution provided one can perform score estimation.
Yet it remains poorly understood under what settings score estimation is possible, let alone when practical gradient-based algorithms for this task can provably succeed. 

In this work, we give the first provably efficient results for one of the most fundamental distribution families, Gaussian mixture models.
We prove that GD on the denoising diffusion probabilistic model (DDPM) objective can efficiently recover the ground truth parameters of the mixture model in the following two settings:
1. We show GD with random initialization learns mixtures of two spherical Gaussians in $d$ dimensions with $1/\text{poly}(d)$-separated centers.
2. We show GD with a warm start learns mixtures of $K$ spherical Gaussians with $\Omega(\sqrt{\log(\min(K,d))})$-separated centers.

A key ingredient in our proofs is a new connection between score-based methods and two other approaches to distribution learning, EM and spectral methods.
Scalable Transformer for PDE Surrogate Modeling
Authors: Zijie Li; Dule Shu; Amir Barati Farimani
Venue: NeurIPS 2023 (NeurIPS 2023 poster)

Abstract: Transformer has shown state-of-the-art performance on various applications and has recently emerged as a promising tool for surrogate modeling of partial differential equations (PDEs). Despite the introduction of linear-complexity attention, applying Transformer to problems with a large number of grid points can be numerically unstable and computationally expensive. In this work, we propose Factorized Transformer (FactFormer), which is based on an axial factorized kernel integral. Concretely, we introduce a learnable projection operator that decomposes the input function into multiple sub-functions with one-dimensional domain. These sub-functions are then evaluated and used to compute the instance-based kernel with an axial factorized scheme. We showcase that the proposed model is able to simulate 2D Kolmogorov flow on a $256\times 256$ grid and 3D smoke buoyancy on a $64\times64\times64$ grid with good accuracy and efficiency. The proposed factorized scheme can serve as a computationally efficient low-rank surrogate for the full attention scheme when dealing with multi-dimensional problems.
ProteinNPT: Improving Protein Property Prediction and Design with Non-Parametric Transformers
Authors: Pascal Notin; Ruben Weitzman; Debora Susan Marks; Yarin Gal
Venue: NeurIPS 2023 (NeurIPS 2023 poster)

Abstract: Protein design holds immense potential for optimizing naturally occurring proteins, with broad applications in drug discovery, material design, and sustainability. However, computational methods for protein engineering are  confronted with significant challenges, such as an expansive design space, sparse functional regions, and a scarcity of available labels. These issues are further exacerbated in practice by the fact most real-life design scenarios necessitate the simultaneous optimization of multiple properties. In this work, we introduce ProteinNPT, a non-parametric transformer variant tailored to protein sequences and particularly suited to label-scarce and multi-task learning settings. We first focus on the supervised fitness prediction setting and develop several cross-validation schemes which support robust performance assessment. We subsequently reimplement prior top-performing baselines, introduce several extensions of these baselines by integrating diverse branches of the protein engineering literature, and demonstrate that ProteinNPT consistently outperforms all of them across a diverse set of protein property prediction tasks. Finally, we demonstrate the value of our approach for iterative protein design across extensive in silico Bayesian optimization and conditional sampling experiments.
Spatio-Angular Convolutions for Super-resolution in Diffusion MRI
Authors: Matthew Lyon; Paul Armitage; Mauricio A Álvarez
Venue: NeurIPS 2023 (NeurIPS 2023 poster)

Abstract: Diffusion MRI (dMRI) is a widely used imaging modality, but requires long scanning times to acquire high resolution datasets. By leveraging the unique geometry present within this domain, we present a novel approach to dMRI angular super-resolution that extends upon the parametric continuous convolution (PCConv) framework. We introduce several additions to the operation including a Fourier feature mapping, 'global' co-ordinates, and domain specific context. Using this framework, we build a fully parametric continuous convolution network (PCCNN) and compare against existing models. We demonstrate the PCCNN performs competitively while using significantly fewer parameters. Moreover, we show that this formulation generalises well to clinically relevant downstream analyses such as fixel-based analysis, and neurite orientation dispersion and density imaging.