mtybilly/Instruct2DS huggingface dataset:
DatasetDM: Synthesizing Data with Perception Annotations Using Diffusion Models
Authors: Yuzhong Zhao, Hao Chen, Yuchao Gu, Rui Zhao, Yefei He, Hong Zhou, Mike Zheng Shou, Chunhua Shen Weijia Wu
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Current deep networks are very data-hungry and benefit from training on large-scale datasets, which are often time-consuming to collect and annotate. By contrast, synthetic data can be generated infinitely using generative models such as DALL-E and diffusion models, with minimal effort and cost. In this paper, we present DatasetDM, a generic dataset generation model that can produce diverse syntheticimages and the corresponding high-quality perception annotations (e.g., segmentation masks, and depth). Our method builds upon the pre-trained diffusion model and extends text-guided image synthesis to perception data generation. We show that the rich latent code of the diffusion model can be effectively decoded as accurate perception annotations using a decoder module. Training the decoder only needs less than 1% (around 100 images) of manually labeled images, enabling the generation of an infinitely large annotated dataset. Then these synthetic data can be used for training various perception models on downstream tasks. To showcase the power of the proposed approach, we generate datasets with rich dense pixel-wise labels for a wide range of downstream tasks, including semantic15segmentation, instance segmentation, and depth estimation. Notably, it achieves 1) state-of-the-art results on semantic segmentation and instance segmentation; 2) significantly more efficient and robust in domain generalization than the real data; 3) state-of-the-art results in zero-shot segmentation setting; and 4) flexibility for efficient application and novel task composition (e.g., image editing)
No-Regret Online Prediction with Strategic Experts
Authors: Maryam Fazel Omid Sadeghi
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: We study a generalization of the online binary prediction with expert advice framework where at each round, the learner is allowed to pick $m\geq 1$ experts from a pool of $K$ experts and the overall utility is a modular or submodular function of the chosen experts. We focus on the setting in which experts act strategically and aim to maximize their influence on the algorithm's predictions by potentially misreporting their beliefs about the events. Among others, this setting finds applications in forecasting competitions where the learner seeks not only to make predictions by aggregating different forecasters but also to rank them according to their relative performance. Our goal is to design algorithms that satisfy the following two requirements: 1) \emph{Incentive-compatible}: Incentivize the experts to report their beliefs truthfully, and 2) \emph{No-regret}: Achieve sublinear regret with respect to the true beliefs of the best fixed set of $m$ experts in hindsight. Prior works have studied this framework when $m=1$ and provided incentive-compatible no-regret algorithms for the problem. We first show that a simple reduction of our problem to the $m=1$ setting is neither efficient nor effective. Then, we provide algorithms that utilize the specific structure of the utility functions to achieve the two desired goals.
Learning Unseen Modality Interaction
Authors: Hazel Doughty, Cees Snoek Yunhua Zhang
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Multimodal learning assumes all modality combinations of interest are available during training to learn cross-modal correspondences. In this paper, we challenge this modality-complete assumption for multimodal learning and instead strive for generalization to unseen modality combinations during inference. We pose the problem of unseen modality interaction and introduce a first solution. It exploits a module that projects the multidimensional features of different modalities into a common space with rich information preserved. This allows the information to be accumulated with a simple summation operation across available modalities. To reduce overfitting to less discriminative modality combinations during training, we further improve the model learning with pseudo-supervision indicating the reliability of a modality’s prediction. We demonstrate that our approach is effective for diverse tasks and modalities by evaluating it for multimodal video classification, robot state regression, and multimedia retrieval. Project website: https://xiaobai1217.github.io/Unseen-Modality-Interaction/.
Autonomous Capability Assessment of Sequential Decision-Making Systems in Stochastic Settings
Authors: Rushang Karia, Siddharth Srivastava Pulkit Verma
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: It is essential for users to understand what their AI systems can and can't do in order to use them safely. However, the problem of enabling users to assess AI systems with sequential decision-making (SDM) capabilities is relatively understudied. This paper presents a new approach for modeling the capabilities of black-box AI systems that can plan and act, along with the possible effects and requirements for executing those capabilities in stochastic settings. We present an active-learning approach that can effectively interact with a black-box SDM system and learn an interpretable probabilistic model describing its capabilities. Theoretical analysis of the approach identifies the conditions under which the learning process is guaranteed to converge to the correct model of the agent; empirical evaluations on different agents and simulated scenarios show that this approach is few-shot generalizable and can effectively describe the capabilities of arbitrary black-box SDM agents in a sample-efficient manner.
Model-Free Active Exploration in Reinforcement Learning
Authors: Alexandre Proutiere Alessio Russo
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: We study the problem of exploration in Reinforcement Learning and present a novel model-free solution. We adopt an information-theoretical viewpoint and start from the  instance-specific lower bound of the number of samples that have to be collected to identify a nearly-optimal policy. Deriving this lower bound along with the optimal exploration strategy entails solving an intricate optimization problem and requires a model of the system. In turn, most existing sample optimal exploration algorithms rely on estimating the model. We derive an approximation of the instance-specific lower bound that only involves quantities that can be inferred using model-free approaches. Leveraging this approximation, we devise an ensemble-based model-free exploration strategy  applicable to both tabular and continuous Markov decision processes. Numerical results demonstrate that our strategy is able to identify efficient policies faster than state-of-the-art exploration approaches.
Universality laws for Gaussian mixtures in generalized linear models
Authors: Ludovic Stephan, Florent Krzakala, Bruno Loureiro, Lenka Zdeborová Yatin Dandi
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: A recent line of work in high-dimensional statistics working under the Gaussian mixture hypothesis has led to a number of results in the context of empirical risk minimization, Bayesian uncertainty quantification, separation of kernel methods and neural networks, ensembling and fluctuation of random features. We provide rigorous proofs for the applicability of these results to a general class of datasets $(\mathbf{x_i},y_i, {i=1,\dots,n})$ containing independent samples from a mixture distribution $\sum_{c\in\mathcal{C}} \rho_{c}P_{c}^{\mathbf{x}}$. Specifically, we consider the hypothesis class of generalized linear models $\hat{y} = F(\mathbf{\Theta}^{\top}\mathbf{x})$ and investigate the asymptotic joint statistics of a family of generalized linear estimators $(\mathbf{\Theta}^{(1)}, \dots, \mathbf{\Theta}^{(M)})$, obtained either from (a) minimizing an empirical risk $\hat{R_n}^{(m)}(\mathbf{\Theta}^{(m)};\mathbf{X},\mathbf{y})$ or (b) sampling from the associated Gibbs measure $\exp(-\beta n \hat{R_n}^{(m)}(\mathbf{\Theta}^{(m)};\mathbf{X},\mathbf{y}))$. Our main contribution is to characterize under which conditions the asymptotic joint statistics of this family depends (on a weak sense) only on the means and covariances of the class conditional features distribution $P_{c}^{\mathbf{x}}$. This allows us to prove the universality of different quantities of interest, including training, generalization errors, as well as the geometrical properties and correlations of the estimators.
ALGO: Synthesizing Algorithmic Programs with Generated Oracle Verifiers
Authors: Danqing Wang, Jingtao Xia, William Yang Wang, Lei Li Kexun Zhang
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Large language models (LLMs) excel at implementing code from functionality descriptions but struggle with algorithmic problems that require not only implementation but also identification of the suitable algorithm. Moreover, LLM-generated programs lack guaranteed correctness and require human verification. To address these challenges, we propose ALGO, a framework that synthesizes Algorithmic programs with LLM-Generated Oracles to guide the generation and verify their correctness. ALGO first generates a reference oracle by prompting an LLM to exhaustively enumerate all the combinations of relevant variables. This oracle is then utilized to guide an arbitrary search strategy in exploring the algorithm space and to verify the synthesized algorithms. Our study shows that the LLM-generatedoracles are correct for 88% of the cases. With the oracles as verifiers, ALGO can be integrated with any existing code generation model in a model-agnostic manner to enhance its performance. Experiments show that when equipped with ALGO, we achieve an 8× better one-submission pass rate over the Codex model and a 2.6× better one-submission pass rate over CodeT, the current state-of-the-art model on CodeContests. We can also get 1.3× better pass rate over the ChatGPT Code Interpreter on unseen problems. The problem set we used for testing, the prompts we used, the verifier and solution programs, and the test cases generated by ALGOare available at https://github.com/zkx06111/ALGO.
Private Everlasting Prediction
Authors: Kobbi Nissim, Uri Stemmer, Chao Yan Moni Naor
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: A private learner is trained on a sample of labeled points and generates a hypothesis that can be used for predicting the labels of newly sampled points while protecting the privacy of the training set [Kasiviswannathan et al., FOCS 2008]. Past research uncovered that private learners may need to exhibit significantly higher sample complexity than non-private learners as is the case of learning of one-dimensional threshold functions [Bun et al., FOCS 2015, Alon et al., STOC 2019].We explore prediction as an alternative to learning. A predictor answers a stream of classification queries instead of outputting a hypothesis. Earlier work has considered a private prediction model with a single classification query [Dwork and Feldman, COLT 2018]. We observe that when answering a stream of queries, a predictor must modify the hypothesis it uses over time, and in a manner that  cannot rely solely on the training set.We introduce {\em private everlasting prediction} taking into account the privacy of both the training set {\em and} the (adaptively chosen) queries made to the predictor. We then present a generic construction of private everlasting predictors in the PAC model.The sample complexity of the initial training sample in our construction is quadratic (up to polylog factors) in the VC dimension of the concept class. Our construction allows prediction for all concept classes with finite VC dimension, and in particular threshold functions over infinite domains, for which (traditional) private learning is known to be impossible.
A Holistic Approach to Unifying Automatic Concept Extraction and Concept Importance Estimation
Authors: Victor Boutin, Louis Béthune, Remi Cadene, Mazda Moayeri, Léo Andéol, Mathieu Chalvidal, Thomas Serre Thomas FEL
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: In recent years, concept-based approaches have emerged as some of the most promising explainability methods to help us interpret the decisions of Artificial Neural Networks (ANNs). These methods seek to discover intelligible visual ``concepts'' buried within the complex patterns of ANN activations in two key steps: (1) concept extraction followed by (2) importance estimation. While these two steps are shared across methods, they all differ in their specific implementations. Here, we introduce a unifying theoretical framework that recast the first step -- concept extraction problem -- as a special case of dictionary learning, and we formalize the second step -- concept importance estimation -- as a more general form of attribution method.This framework offers several advantages as it allows us: (i) to propose new evaluation metrics for comparing different concept extraction approaches; (ii) to leverage modern attribution methods and evaluation metrics to extend and systematically evaluate state-of-the-art concept-based approaches and importance estimation techniques; (iii)  to derive theoretical guarantees regarding the optimality of such methods. We further leverage our framework to try to tackle a crucial question in explainability: how to efficiently identify clusters of data points that are classified based on a similar shared strategy.To illustrate these findings and to highlight the main strategies of a model, we introduce a visual representation called the strategic cluster graph. Finally, we present Lens, a dedicated website that offers a complete compilation of these visualizations for all classes of the ImageNet dataset.
Lung250M-4B: A Combined 3D Dataset for CT- and Point Cloud-Based Intra-Patient Lung Registration
Authors: Christoph Großbröhmer, Alessa Hering, Alexander Bigalke, Mattias Heinrich Fenja Falta
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Datasets and Benchmarks Track), 2023

Abstract: A popular benchmark for intra-patient lung registration is provided by the DIR-LAB COPDgene dataset consisting of large-motion in- and expiratory breath-hold CT pairs. This dataset alone, however, does not provide enough samples to properly train state-of-the-art deep learning methods. Other public datasets often also provide only small sample sizes or include primarily small motions between scans that do not translate well to larger deformations. For point-based geometric registration, the PVT1010 dataset provides a large number of vessel point clouds without any correspondences and a labeled test set corresponding to the COPDgene cases. However, the absence of correspondences for supervision complicates training, and a fair comparison with image-based algorithms is infeasible, since CT scans for the training data are not publicly available.We here provide a combined benchmark for image- and point-based registration approaches. We curated a total of 248 public multi-centric in- and expiratory lung CT scans from 124 patients, which show large motion between scans, processed them to ensure sufficient homogeneity between the data and generated vessel point clouds that are well distributed even deeper inside the lungs. For supervised training, we provide vein and artery segmentations of the vessels and multiple thousand image-derived keypoint correspondences for each pair. For validation, we provide multiple scan pairs with manual landmark annotations. Finally, as first baselines on our new benchmark, we evaluate several image and point cloud registration methods on the dataset.
An Iterative Self-Learning Framework for Medical Domain Generalization
Authors: Huaxiu Yao, David Liebovitz, Jimeng Sun Zhenbang Wu
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Deep learning models have been widely used to assist doctors with clinical decision-making. However, these models often encounter a significant performance drop when applied to data that differs from the distribution they were trained on. This challenge is known as the domain shift problem. Existing domain generalization algorithms attempt to address this problem by assuming the availability of domain IDs and training a single model to handle all domains. However, in healthcare settings, patients can be classified into numerous latent domains, where the actual domain categorizations are unknown. Furthermore, each patient domain exhibits distinct clinical characteristics, making it sub-optimal to train a single model for all domains. To overcome these limitations, we propose SLGD, a self-learning framework that iteratively discovers decoupled domains and trains personalized classifiers for each decoupled domain. We evaluate the generalizability of SLGD across spatial and temporal data distribution shifts on two real-world public EHR datasets: eICU and MIMIC-IV. Our results show that SLGD achieves up to 11% improvement in the AUPRC score over the best baseline.
A benchmark of categorical encoders for binary classification
Authors: Vadim Arzamasov, Klemens Böhm Federico Matteucci
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Datasets and Benchmarks Track), 2023

Abstract: Categorical encoders transform categorical features into numerical representations that are indispensable for a wide range of machine learning models.Existing encoder benchmark studies lack generalizability because of their limited choice of (1) encoders, (2) experimental factors, and (3) datasets. Additionally, inconsistencies arise from the adoption of varying aggregation strategies.This paper is the most comprehensive benchmark of categorical encoders to date, including an extensive evaluation of 32 configurations of encoders from diverse families, with 36 combinations of experimental factors, and on 50 datasets.The study shows the profound influence of dataset selection, experimental factors, and aggregation strategies on the benchmark's conclusions~---~aspects disregarded in previous encoder benchmarks.Our code is available at \url{https://github.com/DrCohomology/EncoderBenchmarking}.
Structure of universal formulas
Authors: Dmitry Yarotsky
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: By universal formulas we understand parameterized analytic expressions that have a fixed complexity, but nevertheless can approximate any continuous function on a compact set. There exist various examples of such formulas, including some in the form of neural networks. In this paper we analyze the essential structural elements of these highly expressive models. We introduce a hierarchy of expressiveness classes connecting the global approximability property to the weaker property of infinite VC dimension, and prove a series of classification results for several increasingly complex functional families. In particular, we introduce a general family of polynomially-exponentially-algebraic functions that, as we prove, is subject to polynomial constraints. As a consequence, we show that fixed-size neural networks with not more than one layer of neurons having transcendental activations (e.g., sine or standard sigmoid) cannot in general approximate functions on arbitrary finite sets. On the other hand, we give examples of functional families, including two-hidden-layer neural networks, that approximate functions on arbitrary finite sets, but fail to do that  on the whole domain of definition.
Model-enhanced Vector Index
Authors: Yujing Wang, Qi Chen, Ruiheng Chang, Ting Zhang, Ziming Miao, Yingyan Hou, Yang Ding, Xupeng Miao, Haonan Wang, Bochen Pang, Yuefeng Zhan, Hao Sun, Weiwei Deng, Qi Zhang, Fan Yang, Xing Xie, Mao Yang, Bin CUI Hailin Zhang
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Embedding-based retrieval methods construct vector indices to search for document representations that are most similar to the query representations. They are widely used in document retrieval due to low latency and decent recall performance. Recent research indicates that deep retrieval solutions offer better model quality, but are hindered by unacceptable serving latency and the inability to support document updates. In this paper, we aim to enhance the vector index with end-to-end deep generative models, leveraging the differentiable advantages of deep retrieval models while maintaining desirable serving efficiency. We propose Model-enhanced Vector Index (MEVI), a differentiable model-enhanced index empowered by a twin-tower representation model. MEVI leverages a Residual Quantization (RQ) codebook to bridge the sequence-to-sequence deep retrieval and embedding-based models. To substantially reduce the inference time, instead of decoding the unique document ids in long sequential steps, we first generate some semantic virtual cluster ids of candidate documents in a small number of steps, and then leverage the well-adapted embedding vectors to further perform a fine-grained search for the relevant documents in the candidate virtual clusters. We empirically show that our model achieves better performance on the commonly used academic benchmarks MSMARCO Passage and Natural Questions, with comparable serving latency to dense retrieval solutions.
Wide Neural Networks as Gaussian Processes: Lessons from Deep Equilibrium Models
Authors: Xiaokai Huo, Hailiang Liu, Hongyang Gao Tianxiang Gao
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Neural networks with wide layers have attracted significant attention due to their equivalence to Gaussian processes, enabling perfect fitting of training data while maintaining generalization performance, known as benign overfitting. However, existing results mainly focus on shallow or finite-depth networks, necessitating a comprehensive analysis of wide neural networks with infinite-depth layers, such as neural ordinary differential equations (ODEs) and deep equilibrium models (DEQs). In this paper, we specifically investigate the deep equilibrium model (DEQ), an infinite-depth neural network with shared weight matrices across layers. Our analysis reveals that as the width of DEQ layers approaches infinity, it converges to a Gaussian process, establishing what is known as the Neural Network and Gaussian Process (NNGP) correspondence. Remarkably, this convergence holds even when the limits of depth and width are interchanged, which is not observed in typical infinite-depth Multilayer Perceptron (MLP) networks. Furthermore, we demonstrate that the associated Gaussian vector remains non-degenerate for any pairwise distinct input data, ensuring a strictly positive smallest eigenvalue of the corresponding kernel matrix using the NNGP kernel. These findings serve as fundamental elements for studying the training and generalization of DEQs, laying the groundwork for future research in this area.
Tree Variational Autoencoders
Authors: Moritz Vandenhirtz, Alain Ryser, Julia Vogt Laura Manduchi
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: We propose Tree Variational Autoencoder (TreeVAE), a new generative hierarchical clustering model  that learns a flexible tree-based posterior distribution over latent variables. TreeVAE hierarchically divides samples according to their intrinsic characteristics, shedding light on hidden structures in the data. It adapts its architecture to discover the optimal tree for encoding dependencies between latent variables. The proposed tree-based generative architecture enables lightweight conditional inference and improves generative performance by utilizing specialized leaf decoders.   We show that TreeVAE uncovers underlying clusters in the data and finds meaningful hierarchical relations between the different groups on a variety of datasets, including real-world imaging data.   We present empirically that TreeVAE provides a more competitive log-likelihood lower bound than the sequential counterparts.   Finally, due to its generative nature, TreeVAE is able to generate new samples from the discovered clusters via conditional sampling.
Dynamo-Depth: Fixing Unsupervised Depth Estimation for Dynamical Scenes
Authors: Bharath Hariharan Yihong Sun
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Unsupervised monocular depth estimation techniques have demonstrated encouraging results but typically assume that the scene is static. These techniques suffer when trained on dynamical scenes, where apparent object motion can equally be explained by hypothesizing the object's independent motion, or by altering its depth. This ambiguity causes depth estimators to predict erroneous depth for moving objects. To resolve this issue, we introduce Dynamo-Depth, an unifying approach that disambiguates dynamical motion by jointly learning monocular depth, 3D independent flow field, and motion segmentation from unlabeled monocular videos. Specifically, we offer our key insight that a good initial estimation of motion segmentation is sufficient for jointly learning depth and independent motion despite the fundamental underlying ambiguity. Our proposed method achieves state-of-the-art performance on monocular depth estimation on Waymo Open and nuScenes Dataset with significant improvement in the depth of moving objects. Code and additional results are available at https://dynamo-depth.github.io.
LIMA: Less Is More for Alignment
Authors: Pengfei Liu, Puxin Xu, Srinivasan Iyer, Jiao Sun, Yuning Mao, Xuezhe Ma, Avia Efrat, Ping Yu, LILI YU, Susan Zhang, Gargi Ghosh, Mike Lewis, Luke Zettlemoyer, Omer Levy Chunting Zhou
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Large language models are trained in two stages: (1) unsupervised pretraining from raw text, to learn general-purpose representations, and (2) large scale instruction tuning and reinforcement learning, to better align to end tasks and user preferences. We measure the relative importance of these two stages by training LIMA, a 65B parameter LLaMa language model fine-tuned with the standard supervised loss on only 1,000 carefully curated prompts and responses, without any reinforcement learning or human preference modeling.LIMA demonstrates remarkably strong performance, learning to follow specific response formats from only a handful of examples in the training data, including complex queries that range from planning trip itineraries to speculating about alternate history.Moreover, the model tends to generalize well to unseen tasks that did not appear in the training data.In a controlled human study, responses from LIMA are either equivalent or strictly preferred to GPT-4 in 43\% of cases; this statistic is as high as 58\% when compared to Bard and 65\% versus DaVinci003, which was trained with human feedback.Taken together, these results strongly suggest that almost all knowledge in large language models is learned during pretraining, and only limited instruction tuning data is necessary to teach models to produce high quality output.
Bi-Level Offline Policy Optimization with Limited Exploration
Authors: Wenzhuo Zhou
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: We study offline reinforcement learning (RL) which seeks to learn a good policy based on a fixed, pre-collected dataset. A fundamental challenge behind this task is the distributional shift due to the dataset lacking sufficient exploration, especially under function approximation. To tackle this issue, we propose a bi-level structured policy optimization algorithm that models a hierarchical interaction between the policy (upper-level) and the value function (lower-level). The lower level focuses on constructing a confidence set of value estimates that maintain sufficiently small weighted average Bellman errors, while controlling uncertainty arising from distribution mismatch. Subsequently, at the upper level, the policy aims to maximize a conservative value estimate from the confidence set formed at the lower level. This novel formulation preserves the maximum flexibility of the implicitly induced exploratory data distribution, enabling the power of model extrapolation. In practice, it can be solved through a computationally efficient, penalized adversarial estimation procedure. Our theoretical regret guarantees do not rely on any data-coverage and completeness-type assumptions, only requiring realizability. These guarantees also demonstrate that the learned policy represents the ``best effort'' among all policies, as no other policies can outperform it. We evaluate our model using a blend of synthetic, benchmark, and real-world datasets for offline RL, showing that it performs competitively with state-of-the-art methods.
Generating QM1B with PySCF$_{\text{IPU}}$
Authors: Hatem Helal, Kerstin Klaser, Paul Balanca, Josef Dean, Carlo Luschi, Dominique Beaini, Andrew W. Fitzgibbon, Dominic Masters Alexander Mathiasen
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Datasets and Benchmarks Track), 2023

Abstract: The emergence of foundation models in Computer Vision and Natural Language Processing have resulted in immense progress on downstream tasks.  This progress was enabled by datasets with billions of training examples. Similar benefits are yet to be unlocked for quantum chemistry, where the potential of deep learning is constrained by comparatively small datasets with 100k to 20M training examples. These datasets are limited in size because the labels are computed using the accurate (but computationally demanding) predictions of Density Functional Theory (DFT). Notably, prior DFT datasets were created using CPU supercomputers without leveraging hardware acceleration.  In this paper, we take a first step towards utilising hardware accelerators by introducing the data generator PySCF$_{\text{IPU}}$ using Intelligence Processing Units (IPUs). This allows us to create the dataset QM1B with one billion training examples containing 9-11 heavy atoms. We demonstrate that a simple baseline neural network (SchNet 9M) improves its performance by simply increasing the amount of training data without additional inductive biases. To encourage future researchers to use QM1B responsibly, we highlight several limitations of QM1B and emphasise the low resolution of our DFT options, which also serves as motivation for even larger, more accurate datasets.
Unified Enhancement of Privacy Bounds for Mixture Mechanisms via $f$-Differential Privacy
Authors: Buxin Su, Jiayuan Ye, Reza Shokri, Weijie Su Chendi Wang
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Differentially private (DP) machine learning algorithms incur many sources of randomness, such as random initialization, random batch subsampling, and shuffling. However, such randomness is difficult to take into account when proving differential privacy bounds because it induces mixture distributions for the algorithm's output that are difficult to analyze. This paper focuses on improving privacy bounds for shuffling models and one-iteration  differentially private gradient descent (DP-GD) with random initializations using $f$-DP. We derive a closed-form expression of the trade-off function for shuffling models that outperforms the most up-to-date results based on $(\epsilon,\delta)$-DP.Moreover, we investigate the effects of random initialization on the privacy of one-iteration DP-GD. Our numerical computations of the trade-off function indicate that random initialization can enhance the privacy of DP-GD.Our analysis of $f$-DP guarantees for these mixture mechanisms relies on an inequality for trade-off functions introduced in this paper. This inequality implies the joint convexity of $F$-divergences. Finally, we study an $f$-DP analog of the advanced joint convexity of the hockey-stick divergence related to $(\epsilon,\delta)$-DP  and apply it to analyze the privacy of mixture mechanisms.
On the Role of Entanglement and Statistics in Learning
Authors: Vojtech Havlicek, Louis Schatzki Srinivasan Arunachalam
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: In this work we make progress in understanding the relationship between learning models when given access to entangled measurements, separable measurements and statistical measurements in the quantum statistical query ($\mathsf{QSQ}$) model. To this end, we show the following results.$\textbf{Entanglement versus separable measurements.}$ The goal here is to learn an unknown $f$ from the concept class $\mathcal{C} \subseteq \{f:\{0,1\}^n\rightarrow [k]\}$ given copies of  $\frac{1}{\sqrt{2^n}}\sum_x \ket{x,f(x)}$.  We show that, if $T$ copies suffice to learn $f$ using entangled measurements, then $O(nT^2)$ copies suffice to learn $f$ using just separable measurements. Additionally, we exhibit a concept class $\mathcal{C}$ for which, in order to learn some \emph{property} of $f$, the sample complexity of learning using entangled measurements is exponentially smaller than separable measurements.$\textbf{Entangled versus statistical measurements}$ The goal here is to learn a function $f \in \mathcal{C}$ given access to separable measurements and statistical measurements.   We exhibit a concept class $\mathcal{C}$ based on degree-$2$ functions that gives an exponential separation between $\mathsf{QSQ}$ learning and quantum learning with entangled measurements (even in the presence of noise). This proves the "quantum analogue" of the seminal result of (Blum, 2003) that separates classical $\mathsf{SQ}$ learning from classical $\mathsf{PAC}$ learning with classification~noise.$\textbf{$\mathsf{QSQ}$ lower bounds for learning states.}$ The main technical contribution is to introduce a quantum statistical query dimension ($\mathsf{QSDA}$), which we use to give lower bounds on the $\mathsf{QSQ}$ complexity of learning. Using this, we prove exponential $\mathsf{QSQ}$ lower bounds for testing purity of quantum states, learning CCHL states, coset states of Abelian groups, degree-$2$ functions, planted bi-clique states and learning output states of Clifford circuits of depth polylog($n$).$\textbf{Further applications.}$ Using our $\mathsf{QSQ}$ lower bounds give an $\textit{unconditional}$ separation between weak and strong error mitigation and prove lower bounds for learning distributions in the $\mathsf{QSQ}$ model. Prior works by (Quek et al., 2022), (Hinsche et al., 2022), and (Neitner et al., 23) proved the analogous results $\textit{assuming}$ diagonal measurements and our work removes this assumption.
Molecule Joint Auto-Encoding: Trajectory Pretraining with 2D and 3D Diffusion
Authors: Jiujiu Chen, Xuecang Zhang, Zhi-Ming Ma, Shengchao Liu weitao Du
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Recently, artificial intelligence for drug discovery has raised increasing interest in both machine learning and chemistry domains. The fundamental building block for drug discovery is molecule geometry and thus, the molecule's geometrical representation is the main bottleneck to better utilize machine learning techniques for drug discovery. In this work, we propose a pretraining method for molecule joint auto-encoding (MoleculeJAE). MoleculeJAE can learn both the 2D bond (topology) and 3D conformation (geometry) information, and a diffusion process model is applied to mimic the augmented trajectories of such two modalities, based on which, MoleculeJAE will learn the inherent chemical structure in a self-supervised manner. Thus, the pretrained geometrical representation in MoleculeJAE is expected to benefit downstream geometry-related tasks. Empirically, MoleculeJAE proves its effectiveness by reaching state-of-the-art performance on 15 out of 20 tasks by comparing it with 12 competitive baselines.
Federated Learning with Manifold Regularization and Normalized Update Reaggregation
Authors: Li Shen, Han Hu, Yong Luo Xuming An
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Federated Learning (FL) is an emerging collaborative machine learning framework where multiple clients train the global model without sharing their own datasets. In FL, the model inconsistency caused by the local data heterogeneity across clients results in the near-orthogonality of client updates, which leads to the global update norm reduction and slows down the convergence.  Most previous works focus on eliminating the difference of parameters (or gradients) between the local and global models, which may fail to reflect the model inconsistency due to the complex structure of the machine learning model and the Euclidean space's limitation in meaningful geometric representations.In this paper, we propose FedMRUR by adopting the manifold model fusion scheme and a new global optimizer to alleviate the negative impacts.Concretely, FedMRUR adopts a hyperbolic graph manifold regularizer enforcing the representations of the data in the local and global models are close to each other in a low-dimensional subspace. Because the machine learning model has the graph structure, the distance in hyperbolic space can reflect the model bias better than the Euclidean distance.In this way, FedMRUR exploits the manifold structures of the representations to significantly reduce the model inconsistency.FedMRUR also aggregates the client updates norms as the global update norm, which can appropriately enlarge each client's contribution to the global update, thereby mitigating the norm reduction introduced by the near-orthogonality of client updates.Furthermore, we theoretically prove that our algorithm can achieve a linear speedup property $\mathcal{O}(\frac{1}{\sqrt{SKT}})$ for non-convex setting under partial client participation, where $S$ is the participated clients number, $K$ is the local interval and $T$ is the total number of communication rounds.Experiments demonstrate that FedMRUR can achieve a new state-of-the-art (SOTA) accuracy with less communication.
Long-Term Fairness with Unknown Dynamics
Authors: Reilly Raab, Mingyan Liu, Yang Liu Tongxin Yin
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: While machine learning can myopically reinforce social inequalities, it may also be used to dynamically seek equitable outcomes. In this paper, we formalize long-term fairness as an online reinforcement learning problem for a policy affecting human populations. This formulation accommodates dynamical control objectives, such as achieving equitable population states, that cannot be incorporated into static formulations of fairness. We demonstrate that algorithmic solutions to the proposed fairness problem can adapt to unknown dynamics and, by sacrificing short-term incentives, drive the policy-population system towards more desirable equilibria. For the proposed setting, we develop an algorithm that adapts recent work in online learning and prove that this algorithm achieves simultaneous probabilistic bounds on cumulative loss and cumulative violations of fairness. In the classification setting subject to group fairness, we compare our proposed algorithm to several baselines, including the repeated retraining of myopic or distributionally robust classifiers, and to a deep reinforcement learning algorithm that lacks fairness guarantees. Our experiments model human populations according to evolutionary game theory and integrate real-world datasets.
YouTubePD: A Multimodal Benchmark for Parkinson’s Disease Analysis
Authors: Samuel Li, Pranav Sriram, Xiang Li, Jiahua Dong, Ansh Sharma, Yuanyi Zhong, Shirui Luo, Volodymyr Kindratenko, George Heintz, Christopher Zallek, Yu-Xiong Wang Andy Zhou
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Datasets and Benchmarks Track), 2023

Abstract: The healthcare and AI communities have witnessed a growing interest in the development of AI-assisted systems for automated diagnosis of Parkinson's Disease (PD), one of the most prevalent neurodegenerative disorders. However, the progress in this area has been significantly impeded by the absence of a unified, publicly available benchmark, which prevents comprehensive evaluation of existing PD analysis methods and the development of advanced models. This work overcomes these challenges by introducing YouTubePD -- the first publicly available multimodal benchmark designed for PD analysis. We crowd-source existing videos featured with PD from YouTube, exploit multimodal information including in-the-wild videos, audio data, and facial landmarks across 200+ subject videos, and provide dense and diverse annotations from clinical expert. Based on our benchmark, we propose three challenging and complementary tasks encompassing both discriminative and generative tasks, along with a comprehensive set of corresponding baselines. Experimental evaluation showcases the potential of modern deep learning and computer vision techniques, in particular the generalizability of the models developed on YouTubePD to real-world clinical settings, while revealing their limitations. We hope our work paves the way for future research in this direction.
Fantastic Weights and How to Find Them: Where to Prune in Dynamic Sparse Training
Authors: Bram Grooten, Decebal Constantin Mocanu, Jacek Tabor Aleksandra Nowak
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Dynamic Sparse Training (DST) is a rapidly evolving area of research that seeks to optimize the sparse initialization of a neural network by adapting its topology during training.  It has been shown that under specific conditions, DST is able to outperform dense models. The key components of this framework are the pruning and growing criteria, which are repeatedly applied during the training process to adjust the network’s sparse connectivity. While the growing criterion's impact on DST performance is relatively well studied, the influence of the pruning criterion remains overlooked. To address this issue, we design and perform an extensive empirical analysis of various pruning criteria to better understand their impact on the dynamics of DST solutions. Surprisingly, we find that most of the studied methods yield similar results. The differences become more significant in the low-density regime, where the best performance is predominantly given by the simplest technique: magnitude-based pruning.
Tree-Based Diffusion Schrödinger Bridge with Applications to Wasserstein Barycenters
Authors: Valentin De Bortoli, Arnaud Doucet, Alain Durmus Maxence Noble
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Multi-marginal Optimal Transport (mOT), a generalization of OT, aims at minimizing the integral of a cost function with respect to a distribution with some prescribed marginals. In this paper, we consider an entropic version of mOT  with a tree-structured quadratic cost, i.e., a function that can be written as  a sum of pairwise cost functions between the nodes of a tree. To address this  problem, we develop Tree-based Diffusion Schr\"odinger Bridge (TreeDSB), an  extension of the Diffusion Schr\"odinger Bridge (DSB) algorithm. TreeDSB  corresponds to a dynamic and continuous state-space counterpart of the  multimarginal Sinkhorn algorithm. A notable use case of our methodology is to  compute Wasserstein barycenters which can be recast as the solution of a mOT  problem on a star-shaped tree. We demonstrate that our methodology can be applied in high-dimensional settings such as image interpolation and  Bayesian fusion.
Bucks for Buckets (B4B): Active Defenses Against Stealing Encoders
Authors: Stanisław Pawlak, Franziska Boenisch, Tomasz Trzcinski, Adam Dziedzic Jan Dubiński
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Machine Learning as a Service (MLaaS) APIs provide ready-to-use and high-utility encoders that generate vector representations for given inputs. Since these encoders are very costly to train, they become lucrative targets for model stealing attacks during which an adversary leverages query access to the API to replicate the encoder locally at a fraction of the original training costs. We propose Bucks for Buckets (B4B), the first active defense that prevents stealing while the attack is happening without degrading representation quality for legitimate API users. Our defense relies on the observation that the representations returned to adversaries who try to steal the encoder's functionality cover a significantly larger fraction of the embedding space than representations of legitimate users who utilize the encoder to solve a particular downstream task. B4B leverages this to adaptively adjust the utility of the returned representations according to a user's coverage of the embedding space. To prevent adaptive adversaries from eluding our defense by simply creating multiple user accounts (sybils), B4B also individually transforms each user's representations. This prevents the adversary from directly aggregating representations over multiple accounts to create their stolen encoder copy. Our active defense opens a new path towards securely sharing and democratizing encoders over public APIs.
A General Framework for Equivariant Neural Networks on Reductive Lie Groups
Authors: Mario Geiger, Jose Munoz, Tess Smidt, Lior Silberman, Christoph Ortner Ilyes Batatia
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Reductive Lie Groups, such as the orthogonal groups, the Lorentz group, or the unitary groups, play essential roles across scientific fields as diverse as high energy physics, quantum mechanics, quantum chromodynamics, molecular dynamics, computer vision, and imaging. In this paper, we present a general Equivariant Neural Network architecture capable of respecting the symmetries of the finite-dimensional representations of any reductive Lie Group. Our approach generalizes the successful ACE and MACE architectures for atomistic point clouds to any data equivariant to a reductive Lie group action. We also introduce the lie-nn software library, which provides all the necessary tools to develop and implement such general G-equivariant neural networks. It implements routines for the reduction of generic tensor products of representations into irreducible representations, making it easy to apply our architecture to a wide range of problems and groups. The generality and performance of our approach are demonstrated by applying it to the tasks of top quark decay tagging (Lorentz group) and shape recognition (orthogonal group).