mtybilly/Instruct2DS huggingface dataset:
FELM: Benchmarking Factuality Evaluation of Large Language Models
Authors: Yiran Zhao, Jinghan Zhang, I-Chun Chern, Siyang Gao, Pengfei Liu, Junxian He shiqi chen
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Datasets and Benchmarks Track), 2023

Abstract: Assessing factuality of text generated by large language models (LLMs) is an emerging yet crucial research area, aimed at alerting users to potential errors and guiding the development of more reliable LLMs. Nonetheless, the evaluators assessing factuality necessitate suitable evaluation themselves to gauge progress and foster advancements. This direction remains under-explored, resulting in substantial impediments to the progress of factuality evaluators. To mitigate this issue, we introduce a benchmark for Factuality Evaluation of large Language Models, referred to as FELM. In this benchmark, we collect responses generated from LLMs and annotate factuality labels in a fine-grained manner. Contrary to previous studies that primarily concentrate on the factuality of world knowledge (e.g. information from Wikipedia), FELM focuses on factuality across diverse domains, spanning from world knowledge to math and reasoning. Our annotation is based on text segments, which can help pinpoint specific factual errors. The factuality annotations are further supplemented by predefined error types and reference links that either support or contradict the statement. In our experiments, we investigate the performance of several LLM-based factuality evaluators on FELM, including both vanilla LLMs and those augmented with retrieval mechanisms and chain-of-thought processes. Our findings reveal that while retrieval aids factuality evaluation, current LLMs are far from satisfactory to faithfully detect factual errors.
AircraftVerse: A Large-Scale Multimodal Dataset of Aerial Vehicle Designs
Authors: Anirban Roy, Daniel Elenius, Frederick Heim, Brian Swenson, Sydney Whittington, James Walker, Theodore Bapty, Joseph Hite, Karthik Ramani, Christopher McComb, Susmit Jha Adam Cobb
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Datasets and Benchmarks Track), 2023

Abstract: We present AircraftVerse, a publicly available aerial vehicle design dataset. Aircraft design encompasses different physics domains and, hence, multiple modalities of representation. The evaluation of these designs requires the use of scientific analytical and simulation models ranging from computer-aided design tools for structural and manufacturing analysis, computational fluid dynamics tools for drag and lift computation, battery models for energy estimation, and simulation models for flight control and dynamics. AircraftVerse contains $27{,}714$  diverse air vehicle designs - the largest corpus of designs with this level of complexity. Each design comprises the following artifacts: a symbolic design tree describing topology, propulsion subsystem, battery subsystem, and other design details; a STandard for the Exchange of Product (STEP) model data; a 3D CAD design using a stereolithography (STL) file format; a 3D point cloud for the shape of the design; and evaluation results from high fidelity state-of-the-art physics models that characterize performance metrics such as maximum flight distance and hover-time. We also present baseline surrogate models that use different modalities of design representation to predict design performance metrics, which we provide as part of our dataset release. Finally, we discuss the potential impact of this dataset on the use of learning in aircraft design, and more generally, in the emerging field of deep learning for scientific design. AircraftVerse is accompanied by a datasheet as suggested in the recent literature, and it is released under Creative Commons Attribution-ShareAlike (CC BY-SA) license. The dataset with baseline models are hosted at http://doi.org/10.5281/zenodo.6525446, code at https://github.com/SRI-CSL/AircraftVerse, and the dataset description at  https://uavdesignverse.onrender.com/.
On Separate Normalization in Self-supervised Transformers
Authors: Yinkai Wang, Yuanqi Du, Soha Hassoun, Liping Liu Xiaohui Chen
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Self-supervised training methods for transformers have demonstrated remarkable performance across various domains. Previous transformer-based models, such as masked autoencoders (MAE), typically utilize a single normalization layer for both the [CLS] symbol and the tokens. We propose in this paper a simple modification that employs separate normalization layers for the tokens and the [CLS] symbol to better capture their distinct characteristics and enhance downstream task performance. Our method aims to alleviate the potential negative effects of using the same normalization statistics for both token types, which may not be optimally aligned with their individual roles. We empirically show that by utilizing a separate normalization layer, the [CLS] embeddings can better encode the global contextual information and are distributed more uniformly in its anisotropic space. When replacing the conventional normalization layer with the two separate layers, we observe an average  2.7% performance improvement over the image, natural language, and graph domains.
PAD: A Dataset and Benchmark for Pose-agnostic Anomaly Detection
Authors: Weize Li, Lihan Jiang, Guoliang Wang, Guyue Zhou, Shanghang Zhang, Hao Zhao Qiang Zhou
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Datasets and Benchmarks Track), 2023

Abstract: Object anomaly detection is an important problem in the field of machine vision and has seen remarkable progress recently. However, two significant challenges hinder its research and application. First, existing datasets lack comprehensive visual information from various pose angles. They usually have an unrealistic assumption that the anomaly-free training dataset is pose-aligned, and the testing samples have the same pose as the training data. However, in practice, anomaly may exist in any regions on a object, the training and query samples may have different poses, calling for the study on pose-agnostic anomaly detection. Second, the absence of a consensus on experimental protocols for pose-agnostic anomaly detection leads to unfair comparisons of different methods, hindering the research on pose-agnostic anomaly detection. To address these issues, we develop Multi-pose Anomaly Detection (MAD) dataset and Pose-agnostic Anomaly Detection (PAD) benchmark, which takes the first step to address the pose-agnostic anomaly detection problem. Specifically, we build MAD using 20 complex-shaped LEGO toys including 4K views with various poses, and high-quality and diverse 3D anomalies in both simulated and real environments. Additionally, we propose a novel method OmniposeAD, trained using MAD, specifically designed for pose-agnostic anomaly detection. Through comprehensive evaluations, we demonstrate the relevance of our dataset and method. Furthermore, we provide an open-source benchmark library, including dataset and baseline methods that cover 8 anomaly detection paradigms, to facilitate future research and application in this domain. Code, data, and models are publicly available at https://github.com/EricLee0224/PAD.
Modulated Neural ODEs
Authors: Çağatay Yıldız, Sara Magliacane, Matthias Bethge, Efstratios Gavves Ilze Amanda Auzina
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Neural ordinary differential equations (NODEs) have been proven useful for learning non-linear dynamics of arbitrary trajectories. However, current NODE methods capture variations across trajectories only via the initial state value or by auto-regressive encoder updates. In this work, we introduce Modulated Neural ODEs (MoNODEs), a novel framework that sets apart dynamics states from underlying static factors of variation and improves the existing NODE methods.  In particular, we introduce *time-invariant modulator variables* that are learned from the data. We incorporate our proposed framework into four existing NODE variants. We test MoNODE on oscillating systems, videos and human walking trajectories, where each trajectory has trajectory-specific modulation. Our framework consistently improves the existing model ability to generalize to new dynamic parameterizations and to perform far-horizon forecasting. In addition, we verify that the proposed modulator variables are informative of the true unknown factors of variation as measured by $R^2$ scores.
DrugCLIP: Contrastive Protein-Molecule Representation Learning for Virtual Screening
Authors: Bo Qiang, Haichuan Tan, Yinjun Jia, Minsi Ren, Minsi Lu, Jingjing Liu, Wei-Ying Ma, Yanyan Lan Bowen Gao
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Virtual screening, which identifies potential drugs from vast compound databases to bind with a particular protein pocket, is a critical step in AI-assisted drug discovery. Traditional docking methods are highly time-consuming, and can only work with a restricted search library in real-life applications. Recent supervised learning approaches using scoring functions for binding-affinity prediction, although promising, have not yet surpassed docking methods due to their strong dependency on limited data with reliable binding-affinity labels. In this paper, we propose a novel contrastive learning framework, DrugCLIP, by reformulating virtual screening as a dense retrieval task and employing contrastive learning to align representations of binding protein pockets and molecules from a large quantity of pairwise data without explicit binding-affinity scores. We also introduce a biological-knowledge inspired data augmentation strategy to learn better protein-molecule representations. Extensive experiments show that DrugCLIP significantly outperforms traditional docking and supervised learning methods on diverse virtual screening benchmarks with highly reduced computation time, especially in zero-shot setting.
On the Convergence of Black-Box Variational Inference
Authors: Jisu Oh, Kaiwen Wu, Yian Ma, Jacob Gardner Kyurae Kim
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: We provide the first convergence guarantee for black-box variational inference (BBVI) with the reparameterization gradient.  While preliminary investigations worked on simplified versions of BBVI (e.g., bounded domain, bounded support, only optimizing for the scale, and such), our setup does not need any such algorithmic modifications.  Our results hold for log-smooth posterior densities with and without strong log-concavity and the location-scale variational family.  Notably, our analysis reveals that certain algorithm design choices commonly employed in practice, such as nonlinear parameterizations of the scale matrix, can result in suboptimal convergence rates.  Fortunately, running BBVI with proximal stochastic gradient descent fixes these limitations and thus achieves the strongest known convergence guarantees.  We evaluate this theoretical insight by comparing proximal SGD against other standard implementations of BBVI on large-scale Bayesian inference problems.
DRAUC: An Instance-wise Distributionally Robust AUC Optimization Framework
Authors: Qianqian Xu, Zhiyong Yang, Xiaochun Cao, Qingming Huang Siran Dai
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: The Area Under the ROC Curve (AUC) is a widely employed metric in long-tailed classification scenarios. Nevertheless, most existing methods primarily assume that training and testing examples are drawn i.i.d. from the same distribution, which is often unachievable in practice. Distributionally Robust Optimization (DRO) enhances model performance by optimizing it for the local worst-case scenario, but directly integrating AUC optimization with DRO results in an intractable optimization problem. To tackle this challenge, methodically we propose an instance-wise surrogate loss of Distributionally Robust AUC (DRAUC) and build our optimization framework on top of it. Moreover, we highlight that conventional DRAUC may induce label bias, hence introducing distribution-aware DRAUC as a more suitable metric for robust AUC learning. Theoretically, we affirm that the generalization gap between the training loss and testing error diminishes if the training set is sufficiently large. Empirically, experiments on corrupted benchmark datasets demonstrate the effectiveness of our proposed method. Code is available at: https://github.com/EldercatSAM/DRAUC.
iSCAN: Identifying Causal Mechanism Shifts among Nonlinear Additive Noise Models
Authors: Kevin Bello, Bryon Aragam, Pradeep K. Ravikumar Tianyu Chen
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Structural causal models (SCMs) are widely used in various disciplines to represent causal relationships among variables in complex systems.Unfortunately, the underlying causal structure is often unknown, and estimating it from data remains a challenging task. In many situations, however, the end goal is to localize the changes (shifts) in the causal mechanisms between related datasets instead of learning the full causal structure of the individual datasets. Some applications include root cause analysis, analyzing gene regulatory network structure changes between healthy and cancerous individuals, or explaining distribution shifts. This paper focuses on identifying the causal mechanism shifts in two or more related datasets over the same set of variables---without estimating the entire DAG structure of each SCM.Prior work under this setting assumed linear models with Gaussian noises; instead, in this work we assume that each SCM belongs to the more general class of nonlinear additive noise models (ANMs).A key technical contribution of this work is to show that the Jacobian of the score function for the mixture distribution allows for the identification of shifts under general non-parametric functional mechanisms.Once the shifted variables are identified, we leverage recent work to estimate the structural differences, if any, for the shifted variables.Experiments on synthetic and real-world data are provided to showcase the applicability of this approach.Code implementing the proposed method is open-source and publicly available at  https://github.com/kevinsbello/iSCAN.
Optimal Learners for Realizable Regression: PAC Learning and Online Learning
Authors: Steve Hanneke, Alkis Kalavasis, Amin Karbasi, Grigoris Velegkas Idan Attias
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: In this work, we aim to characterize the statistical complexity of realizable regression both in the PAC learning setting and the online learning setting. Previous work had established the sufficiency of finiteness of the fat shattering dimension for PAC learnability and the necessity of finiteness of the scaled Natarajan dimension, but little progress had been made towards a more complete characterization since  the work of Simon 1997 (SICOMP '97). To this end,  we first introduce a minimax instance optimal learner for realizable regression and propose a novel dimension that both qualitatively and quantitatively characterizes which classes of real-valued predictors are learnable.  We then identify a combinatorial dimension related to the graph dimension that characterizes ERM learnability in the realizable setting. Finally, we establish a necessary condition for learnability based on a combinatorial dimension related to the DS dimension, and conjecture that it may also be sufficient in this context. Additionally, in the context of online learning we provide a dimension that characterizes the minimax instance optimal cumulative loss up to a constant factor and design an optimal online learner for realizable regression, thus resolving an open question raised by Daskalakis and Golowich in STOC '22.
Sounding Bodies: Modeling 3D Spatial Sound of Humans Using Body Pose and Audio
Authors: Dejan Markovic, Jacob Sandakly, Todd Keebler, Steven Krenn, Alexander Richard Xudong XU
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: While 3D human body modeling has received much attention in computer vision, modeling the acoustic equivalent, i.e. modeling 3D spatial audio produced by body motion and speech, has fallen short in the community. To close this gap, we present a model that can generate accurate 3D spatial audio for full human bodies. The system consumes, as input, audio signals from headset microphones and body pose, and produces, as output, a 3D sound field surrounding the transmitter's body, from which spatial audio can be rendered at any arbitrary position in the 3D space. We collect a first-of-its-kind multimodal dataset of human bodies, recorded with multiple cameras and a spherical array of 345 microphones. In an empirical evaluation, we demonstrate that our model can produce accurate body-induced sound fields when trained with a suitable loss. Dataset and code are available online.
Large Language Models for Automated Data Science: Introducing CAAFE for Context-Aware Automated Feature Engineering
Authors: Samuel Müller, Frank Hutter Noah Hollmann
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: As the field of automated machine learning (AutoML) advances, it becomes increasingly important to incorporate domain knowledge into these systems.We present an approach for doing so by harnessing the power of large language models (LLMs). Specifically, we introduce Context-Aware Automated Feature Engineering (CAAFE), a feature engineering method for tabular datasets that utilizes an LLM to iteratively generate additional semantically meaningful features for tabular datasets based on the description of the dataset. The method produces both Python code for creating new features and explanations for the utility of the generated features.Despite being methodologically simple, CAAFE improves performance on 11 out of 14 datasets -- boosting mean ROC AUC performance from 0.798 to 0.822 across all dataset - similar to the improvement achieved by using a random forest instead of logistic regression on our datasets. Furthermore, CAAFE is interpretable by providing a textual explanation for each generated feature.CAAFE paves the way for more extensive semi-automation in data science tasks and emphasizes the significance of context-aware solutions that can extend the scope of AutoML systems to semantic AutoML. We release our code, a simple demo and a python package.
LIBERO: Benchmarking Knowledge Transfer for Lifelong Robot Learning
Authors: Yifeng Zhu, Chongkai Gao, Yihao Feng, Qiang Liu, Yuke Zhu, Peter Stone Bo Liu
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Datasets and Benchmarks Track), 2023

Abstract: Lifelong learning offers a promising paradigm of building a generalist agent that learns and adapts over its lifespan. Unlike traditional lifelong learning problems in image and text domains, which primarily involve the transfer of declarative knowledge of entities and concepts, lifelong learning in decision-making (LLDM) also necessitates the transfer of procedural knowledge, such as actions and behaviors. To advance research in LLDM, we introduce LIBERO, a novel benchmark of lifelong learning for robot manipulation. Specifically, LIBERO highlights five key research topics in LLDM: 1) how to efficiently transfer declarative knowledge, procedural knowledge, or the mixture of both; 2) how to design effective policy architectures and 3) effective algorithms for LLDM; 4) the robustness of a lifelong learner with respect to task ordering; and 5) the effect of model pretraining for LLDM. We develop an extendible procedural generation pipeline that can in principle generate infinitely many tasks. For benchmarking purpose, we create four task suites (130 tasks in total) that we use to investigate the above-mentioned research topics. To support sample-efficient learning, we provide high-quality human-teleoperated demonstration data for all tasks. Our extensive experiments present several insightful or even unexpected discoveries: sequential finetuning outperforms existing lifelong learning methods in forward transfer, no single visual encoder architecture excels at all types of knowledge transfer, and naive supervised pretraining can hinder agents' performance in the subsequent LLDM.
On quantum backpropagation, information reuse, and cheating measurement collapse
Authors: Robbie King, Hsin-Yuan Huang, William J. Huggins, Ramis Movassagh, Dar Gilboa, Jarrod McClean Amira Abbas
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: The success of modern deep learning hinges on the ability to train neural networks at scale. Through clever reuse of intermediate information, backpropagation facilitates training through gradient computation at a total cost roughly proportional to running the function, rather than incurring an additional factor proportional to the number of parameters -- which can now be in the trillions.  Naively, one expects that quantum measurement collapse entirely rules out the reuse of quantum information as in backpropagation. But recent developments in shadow tomography, which assumes access to multiple copies of a quantum state, have challenged that notion.  Here, we investigate whether parameterized quantum models can train as efficiently as classical neural networks. We show that achieving backpropagation scaling is impossible without access to multiple copies of a state.  With this added ability, we introduce an algorithm with foundations in shadow tomography that matches backpropagation scaling in quantum resources while reducing classical auxiliary computational costs to open problems in shadow tomography. These results highlight the nuance of reusing quantum information for practical purposes and clarify the unique difficulties in training large quantum models, which could alter the course of quantum machine learning.
First Order Methods with Markovian Noise: from Acceleration to Variational Inequalities
Authors: Sergey Samsonov, Marina Sheshukova, Alexander Gasnikov, Alexey Naumov, Eric Moulines Aleksandr Beznosikov
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: This paper delves into stochastic optimization problems that involve Markovian noise. We present a unified approach for the theoretical analysis of first-order gradient methods for stochastic optimization and variational inequalities. Our approach covers scenarios for both non-convex and strongly convex minimization problems. To achieve an optimal (linear) dependence on the mixing time of the underlying noise sequence, we use the randomized batching scheme, which is based on the multilevel Monte Carlo method. Moreover, our technique allows us to eliminate the limiting assumptions of previous research on Markov noise, such as the need for a bounded domain and uniformly bounded stochastic gradients. Our extension to variational inequalities under Markovian noise is original. Additionally, we provide lower bounds that match the oracle complexity of our method in the case of strongly convex optimization problems.
Fair, Polylog-Approximate Low-Cost Hierarchical Clustering
Authors: Max Springer, John Dickerson, MohammadTaghi Hajiaghayi Marina Knittel
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Research in fair machine learning, and particularly clustering, has been crucial in recent years given the many ethical controversies that modern intelligent systems have posed. Ahmadian et al. [2020] established the study of fairness in hierarchical clustering, a stronger, more structured variant of its well-known flat counterpart, though their proposed algorithm that optimizes for Dasgupta's [2016] famous cost function was highly theoretical. Knittel et al. [2023] then proposed the first practical fair approximation for cost, however they were unable to break the polynomial-approximate barrier they posed as a hurdle of interest. We break this barrier, proposing the first truly polylogarithmic-approximate low-cost fair hierarchical clustering, thus greatly bridging the gap between the best fair and vanilla hierarchical clustering approximations.
A Novel Approach for Effective Multi-View Clustering with Information-Theoretic Perspective
Authors: Yazhou Ren, Jingyu Pu, Jiawei Li, Xiaorong Pu, Tianyi Wu, Yutao Shi, Lifang He Chenhang Cui
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Multi-view clustering (MVC) is a popular technique for improving clustering performance using various data sources. However, existing methods primarily focus on acquiring consistent information while often neglecting the issue of redundancy across multiple views.This study presents a new approach called Sufficient Multi-View Clustering (SUMVC) that examines the multi-view clustering framework from an information-theoretic standpoint. Our proposed method consists of two parts. Firstly, we develop a simple and reliable multi-view clustering method SCMVC (simple consistent multi-view clustering) that employs variational analysis to generate consistent information. Secondly, we propose a sufficient representation lower bound to enhance consistent information and minimise unnecessary information among views. The proposed SUMVC method offers a promising solution to the problem of multi-view clustering and provides a new perspective for analyzing multi-view data.  To verify the effectiveness of our model, we conducted a theoretical analysis based on the Bayes Error Rate, and experiments on multiple multi-view datasets demonstrate the superior performance of SUMVC.
OpenShape: Scaling Up 3D Shape Representation Towards Open-World Understanding
Authors: Ruoxi Shi, Kaiming Kuang, Yinhao Zhu, Xuanlin Li, Shizhong Han, Hong Cai, Fatih Porikli, Hao Su Minghua Liu
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: We introduce OpenShape, a method for learning multi-modal joint representations of text, image, and point clouds. We adopt the commonly used multi-modal contrastive learning framework for representation alignment, but with a specific focus on scaling up 3D representations to enable open-world 3D shape understanding. To achieve this, we scale up training data by ensembling multiple 3D datasets and propose several strategies to automatically filter and enrich noisy text descriptions. We also explore and compare strategies for scaling 3D backbone networks and introduce a novel hard negative mining module for more efficient training. We evaluate OpenShape on zero-shot 3D classification benchmarks and demonstrate its superior capabilities for open-world recognition. Specifically, OpenShape achieves a zero-shot accuracy of 46.8% on the 1,156-category Objaverse-LVIS benchmark, compared to less than 10% for existing methods. OpenShape also achieves an accuracy of 85.3% on ModelNet40, outperforming previous zero-shot baseline methods by 20% and performing on par with some fully-supervised methods. Furthermore, we show that our learned embeddings encode a wide range of visual and semantic concepts (e.g., subcategories, color, shape, style) and facilitate fine-grained text-3D and image-3D interactions. Due to their alignment with CLIP embeddings, our learned shape representations can also be integrated with off-the-shelf CLIP-based models for various applications, such as point cloud captioning and point cloud-conditioned image generation.
KuaiSim: A Comprehensive Simulator for Recommender Systems
Authors: Shuchang Liu, Qingpeng Cai, Xiangyu Zhao, Ziru Liu, Dong Zheng, Peng Jiang, Kun Gai Kesen Zhao
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Datasets and Benchmarks Track), 2023

Abstract: Reinforcement Learning (RL)-based recommender systems (RSs) have garnered considerable attention due to their ability to learn optimal recommendation policies and maximize long-term user rewards. However, deploying RL models directly in online environments and generating authentic data through A/B tests can pose challenges and require substantial resources. Simulators offer an alternative approach by providing training and evaluation environments for RS models, reducing reliance on real-world data. Existing simulators have shown promising results but also have limitations such as simplified user feedback, lacking consistency with real-world data, the challenge of simulator evaluation, and difficulties in migration and expansion across RSs.To address these challenges, we propose KuaiSim, a comprehensive user environment that provides user feedback with multi-behavior and cross-session responses.The resulting simulator can support three levels of recommendation problems: the request level list-wise recommendation task, the whole-session level sequential recommendation task, and the cross-session level retention optimization task. For each task, KuaiSim also provides evaluation protocols and baseline recommendation algorithms that further serve as benchmarks for future research. We also restructure existing competitive simulators on the Kuairand Dataset and compare them against KuaiSim to future assess their performance and behavioral differences. Furthermore, to showcase KuaiSim's flexibility in accommodating different datasets, we demonstrate its versatility and robustness when deploying it on the ML-1m dataset. The implementation code is available online to ease reproducibility \footnote{https://github.com/Applied-Machine-Learning-Lab/KuaiSim}.
Optimizing over trained GNNs via symmetry breaking
Authors: Juan Campos, Christian Feldmann, David Walz, Frederik Sandfort, Miriam Mathea, Calvin Tsay, Ruth Misener Shiqiang Zhang
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Optimization over trained machine learning models has applications including: verification, minimizing neural acquisition functions, and integrating a trained surrogate into a larger decision-making problem. This paper formulates and solves optimization problems constrained by trained graph neural networks (GNNs). To circumvent the symmetry issue caused by graph isomorphism, we propose two types of symmetry-breaking constraints: one indexing a node 0 and one indexing the remaining nodes by lexicographically ordering their neighbor sets. To guarantee that adding these constraints will not remove all symmetric solutions, we construct a graph indexing algorithm and prove that the resulting graph indexing satisfies the proposed symmetry-breaking constraints. For the classical GNN architectures considered in this paper, optimizing over a GNN with a fixed graph is equivalent to optimizing over a dense neural network. Thus, we study the case where the input graph is not fixed, implying that each edge is a decision variable, and develop two mixed-integer optimization formulations. To test our symmetry-breaking strategies and optimization formulations, we consider an application in molecular design.
REx: Data-Free Residual Quantization Error Expansion
Authors: Arnaud Dapogny, Matthieu Cord, Kevin Bailly Edouard YVINEC
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Deep neural networks (DNNs) are ubiquitous in computer vision and natural language processing, but suffer from high inference cost. This problem can be addressed by quantization, which consists in converting floating point operations into a lower bit-width format. With the growing concerns on privacy rights, we focus our efforts on data-free methods. However, such techniques suffer from their lack of adaptability to the target devices, as a hardware typically only supports specific bit widths. Thus, to adapt to a variety of devices, a quantization method shall be flexible enough to find good accuracy v.s. speed trade-offs for every bit width and target device. To achieve this, we propose REx, a quantization method that leverages residual error expansion, along with group sparsity. We show experimentally that REx enables better trade-offs (in terms of accuracy given any target bit-width) on both convnets and transformers for computer vision, as well as NLP models. In particular, when applied to large language models, we show that REx elegantly solves the outlier problem that hinders state-of-the-art quantization methods.In addition, REx is backed off by strong theoretical guarantees on the preservation of the predictive function of the original model. Lastly, we show that REx is agnostic to the quantization operator and can be used in combination with previous quantization work.
A Unified, Scalable Framework for Neural Population Decoding
Authors: Vinam Arora, Venkataramana Ganesh, Ximeng Mao, Santosh Nachimuthu, Michael Mendelson, Blake Richards, Matthew Perich, Guillaume Lajoie, Eva Dyer Mehdi Azabou
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Our ability to use deep learning approaches to decipher neural activity would likely benefit from greater scale, in terms of both the model size and the datasets. However, the integration of many neural recordings into one unified model is challenging, as each recording contains the activity of different neurons from different individual animals. In this paper, we introduce a training framework and architecture designed to model the population dynamics of neural activity across diverse, large-scale neural recordings. Our method first tokenizes individual spikes within the dataset to build an efficient representation of neural events that captures the fine temporal structure of neural activity. We then employ cross-attention and a PerceiverIO backbone to further construct a latent tokenization of neural population activities. Utilizing this architecture and training framework, we construct a large-scale multi-session model trained on large datasets from seven nonhuman primates, spanning over 158 different sessions of recording from over 27,373 neural units and over 100 hours of recordings. In a number of different tasks, we demonstrate that our pretrained model can be rapidly adapted to new, unseen sessions with unspecified neuron correspondence, enabling few-shot performance with minimal labels. This work presents a powerful new approach for building deep learning tools to analyze neural data and stakes out a clear path to training at scale for neural decoding models.
Species196: A One-Million Semi-supervised Dataset for Fine-grained Species Recognition
Authors: Kai Han, Ying Nie, Chengcheng Wang, Yunhe Wang Wei He
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Datasets and Benchmarks Track), 2023

Abstract: The development of foundation vision models has pushed the general visual recognition to a high level, but cannot well address the fine-grained recognition in specialized domain such as invasive species classification. Identifying and managing invasive species has strong social and ecological value. Currently, most invasive species datasets are limited in scale and cover a narrow range of species, which restricts the development of deep-learning based invasion biometrics systems. To fill the gap of this area, we introduced Species196, a large-scale semi-supervised dataset of 196-category invasive species. It collects over 19K images with expert-level accurate annotations (Species196-L), and 1.2M unlabeled images of invasive species (Species196-U). The dataset provides four experimental settings for benchmarking the existing models and algorithms, namely, supervised learning, semi-supervised learning and self-supervised pretraining. To facilitate future research on these four learning paradigms, we conduct an empirical study of the representative methods on the introduced dataset. The dataset will be made publicly available at https://species-dataset.github.io/.
PTADisc: A Cross-Course Dataset Supporting Personalized Learning in Cold-Start Scenarios
Authors: Zhiang Dong, Jingyuan Chen, Guifeng Wang, Zhihua Wang, Zhou Zhao, Fei Wu Liya Hu
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Datasets and Benchmarks Track), 2023

Abstract: The focus of our work is on diagnostic tasks in personalized learning, such as cognitive diagnosis and knowledge tracing. The goal of these tasks is to assess students' latent proficiency on knowledge concepts through analyzing their historical learning records. However, existing research has been limited to single-course scenarios; cross-course studies have not been explored due to a lack of dataset. We address this issue by constructing PTADisc, a Diverse, Immense, Student-centered dataset that emphasizes its sufficient Cross-course information for personalized learning. PTADisc includes 74 courses, 1,530,100 students, 4,054 concepts, 225,615 problems, and over 680 million student response logs. Based on PTADisc, we developed a model-agnostic Cross-Course Learner Modeling Framework (CCLMF) which utilizes relationships between students' proficiency across courses to alleviate the difficulty of diagnosing student knowledge state in cold-start scenarios. CCLMF uses a meta network to generate personalized mapping functions between courses. The experimental results on PTADisc verify the effectiveness of CCLMF with an average improvement of 4.2% on AUC. We also report the performance of baseline models for cognitive diagnosis and knowledge tracing over PTADisc, demonstrating that our dataset supports a wide scope of research in personalized learning. Additionally, PTADisc contains valuable programming logs and student-group information that are worth exploring in the future.
Adaptive Contextual Perception: How To Generalize To New Backgrounds and Ambiguous Objects
Authors: Peter Hase, Mohit Bansal Zhuofan Ying
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Biological vision systems make adaptive use of context to recognize objects in new settings with novel contexts as well as occluded or blurry objects in familiar settings. In this paper, we investigate how vision models adaptively use context for out-of-distribution (OOD) generalization and leverage our analysis results to improve model OOD generalization. First, we formulate two distinct OOD settings where the contexts are either beneficial Object-Disambiguation or irrelevant Background-Invariance, reflecting the diverse contextual challenges faced in biological vision. We then analyze model performance in these two different OOD settings and demonstrate that models that excel in one setting tend to struggle in the other. Notably, prior works on learning causal features improve on one setting but hurt on the other. This underscores the importance of generalizing across both OOD settings, as this ability is crucial for both human cognition and robust AI systems. Next, to better understand the model properties contributing to OOD generalization, we use representational geometry analysis and our own probing methods to examine a population of models, and we discover that those with more factorized representations and appropriate feature weighting are more successful in handling Object-Disambiguation and Background-Invariance tests. We further validate these findings through causal intervention, manipulating representation factorization and feature weighting to demonstrate their causal effect on performance. Motivated by our analysis results, we propose new augmentation methods aimed at enhancing model generalization. The proposed methods outperform strong baselines, yielding improvements in both in-distribution and OOD tests. We conclude that, in order to replicate the generalization abilities of biological vision, computer vision models must have factorized object vs. background representations and appropriately weigh both kinds of features.
PUG: Photorealistic and Semantically Controllable Synthetic Data for Representation Learning
Authors: Shashank Shekhar, Mark Ibrahim, Diane Bouchacourt, Pascal Vincent, Ari Morcos Florian Bordes
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Datasets and Benchmarks Track), 2023

Abstract: Synthetic image datasets offer unmatched advantages for designing and evaluating deep neural networks: they make it possible to (i) render as many data samples as needed, (ii) precisely control each scene and yield granular ground truth labels (and captions), (iii) precisely control distribution shifts between training and testing to isolate variables of interest for sound experimentation.Despite such promise, the use of synthetic image data is still limited -- and often played down -- mainly due to their lack of realism. Most works therefore rely on datasets of real images, which have often been scraped from public images on the internet, and may have issues with regards to privacy, bias, and copyright, while offering little control over how objects precisely appear.In this work, we present a path to democratize the use of photorealistic synthetic data: we develop a new generation of interactive environments for representation learning research, that offer both controllability and realism. We use the Unreal Engine, a powerful game engine well known in the entertainment industry, to produce PUG (Photorealistic Unreal Graphics) environments and datasets for representation learning. Using PUG for evaluation and fine-tuning, we demonstrate the potential of PUG to both enable more rigorous evaluations and to improve model training.
On the Gini-impurity Preservation For Privacy Random Forests
Authors: Man-Jie Yuan, Xuetong Bai, Wei Gao, Zhi-Hua Zhou XinRan Xie
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Random forests have been one successful ensemble algorithms in machine learning. Various techniques have been utilized to preserve the privacy of random forests from anonymization, differential privacy, homomorphic encryption, etc., whereas it rarely takes into account some crucial ingredients of learning algorithm. This work presents a new encryption to preserve data's Gini impurity, which plays a crucial role during the construction of random forests. Our basic idea is to modify the structure of binary search tree to store several examples in each node,  and encrypt data features by incorporating label and order information. Theoretically, we prove that our scheme preserves the minimum Gini impurity in ciphertexts without decrypting, and present the security guarantee for encryption. For random forests, we encrypt data features based on our Gini-impurity-preserving scheme, and take the homomorphic encryption scheme CKKS to encrypt data labels  due to their importance and privacy. We  conduct extensive experiments to show the effectiveness, efficiency and security of our proposed method.
Debiasing Pretrained Generative Models by Uniformly Sampling Semantic Attributes
Authors: Kevin Hickey, Luke Buquicchio, Kavin Chandrasekaran, Abdulaziz Alajaji, Elke A. Rundensteiner, Emmanuel Agu Walter Gerych
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Generative models are being increasingly used in science and industry applications. Unfortunately,  they often perpetuate the biases present in their training sets, such as societal biases causing certain groups to be underrepresented in the data. For instance, image generators may overwhelmingly produce images of white people due to few non-white samples in their training data. It is imperative to debias generative models so they synthesize an equal number of instances for each group, while not requiring retraining of the model to avoid  prohibitive expense. We thus propose a distribution mapping module that produces samples from a fair noise distribution, such that the  pretrained generative model produces semantically uniform outputs -  an equal number of instances for each group - when conditioned on these samples. This does not involve retraining the generator, nor does it require any real training data. Experiments on debiasing generators trained on popular real-world  datasets show that our method outperforms existing approaches.
Improved Algorithms for Stochastic Linear Bandits Using Tail Bounds for Martingale Mixtures
Authors: David Reeb, Melih Kandemir, Jan R Peters Hamish Flynn
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: We present improved algorithms with worst-case regret guarantees for the stochastic linear bandit problem. The widely used "optimism in the face of uncertainty" principle reduces a stochastic bandit problem to the construction of a confidence sequence for the unknown reward function. The performance of the resulting bandit algorithm depends on the size of the confidence sequence, with smaller confidence sets yielding better empirical performance and stronger regret guarantees. In this work, we use a novel tail bound for adaptive martingale mixtures to construct confidence sequences which are suitable for stochastic bandits. These confidence sequences allow for efficient action selection via convex programming. We prove that a linear bandit algorithm based on our confidence sequences is guaranteed to achieve competitive worst-case regret. We show that our confidence sequences are tighter than competitors, both empirically and theoretically. Finally, we demonstrate that our tighter confidence sequences give improved performance in several hyperparameter tuning tasks.
Tame a Wild Camera: In-the-Wild Monocular Camera Calibration
Authors: Abhinav Kumar, Masa Hu, Xiaoming Liu Shengjie Zhu
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: 3D sensing for monocular in-the-wild images, e.g., depth estimation and 3D object detection, has become increasingly important.However, the unknown intrinsic parameter hinders their development and deployment.Previous methods for the monocular camera calibration rely on specific 3D objects or strong geometry prior, such as using a checkerboard or imposing a Manhattan World assumption.This work instead calibrates intrinsic via exploiting the monocular 3D prior.Given an undistorted image as input, our method calibrates the complete 4 Degree-of-Freedom (DoF) intrinsic parameters.First, we show intrinsic is determined by the two well-studied monocular priors: monocular depthmap and surface normal map.However, this solution necessitates a low-bias and low-variance depth estimation.Alternatively, we introduce the incidence field, defined as the incidence rays between points in 3D space and pixels in the 2D imaging plane.We show that: 1) The incidence field is a pixel-wise parametrization of the intrinsic invariant to image cropping and resizing.2) The incidence field is a learnable monocular 3D prior, determined pixel-wisely by up-to-sacle monocular depthmap and surface normal.With the estimated incidence field, a robust RANSAC algorithm recovers intrinsic.We show the effectiveness of our method through superior performance on synthetic and zero-shot testing datasets.Beyond calibration, we demonstrate downstream applications in image manipulation detection \& restoration, uncalibrated two-view pose estimation, and 3D sensing.