mtybilly/Instruct2DS huggingface dataset:
Prefix-Tree Decoding for Predicting Mass Spectra from Molecules
Authors: John Bradshaw, Jiayi Xin, Connor Coley Samuel Goldman
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Computational predictions of mass spectra from molecules have enabled the discovery of clinically relevant metabolites. However, such predictive tools are still limited as they occupy one of two extremes, either operating  (a) by fragmenting molecules combinatorially with overly rigid constraints on potential rearrangements and poor time complexity or (b) by decoding lossy and nonphysical discretized spectra vectors. In this work, we use a new intermediate strategy for predicting mass spectra from molecules by treating mass spectra as sets of molecular formulae, which are themselves multisets of atoms. After first encoding an input molecular graph, we decode a set of molecular subformulae, each of which specify a predicted peak in the mass spectrum, the intensities of which are predicted by a second model. Our key insight is to overcome the combinatorial possibilities for molecular subformulae by decoding the formula set using a prefix tree structure, atom-type by atom-type, representing a general method for ordered multiset decoding. We show promising empirical results on mass spectra prediction tasks.
Knowledge-Augmented Reasoning Distillation for Small Language Models in Knowledge-Intensive Tasks
Authors: Seanie Lee, Jinheon Baek, Kenji Kawaguchi, Sung Ju Hwang Minki Kang
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Large Language Models (LLMs) have shown promising performance in knowledge-intensive reasoning tasks that require a compound understanding of knowledge. However, deployment of the LLMs in real-world applications can be challenging due to their high computational requirements and concerns on data privacy.Previous studies have focused on building task-specific small Language Models (LMs) by fine-tuning them with labeled data or distilling LLMs. However, these approaches are ill-suited for knowledge-intensive reasoning tasks due to the limited capacity of small LMs in memorizing the knowledge required.Motivated by our theoretical analysis on memorization, we propose Knowledge-Augmented Reasoning Distillation (KARD), a novel method that fine-tunes small LMs to generate rationales obtained from LLMs with augmented knowledge retrieved from an external knowledge base. Moreover, we further propose a neural reranker to obtain documents relevant to rationale generation. We empirically show that KARD significantly improves the performance of small T5 and GPT models on the challenging knowledge-intensive reasoning datasets, namely MedQA-USMLE, StrategyQA, and OpenbookQA.Notably, our method makes the 250M T5 models achieve superior performance against the fine-tuned 3B models, having 12 times larger parameters, on both MedQA-USMLE and StrategyQA benchmarks.
Nonparametric Identifiability of Causal Representations from Unknown Interventions
Authors: Michel Besserve, Liang Wendong, Luigi Gresele, Armin Kekić, Elias Bareinboim, David M. Blei, Bernhard Schölkopf Julius von Kügelgen
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: We study causal representation learning, the task of inferring latent causal variables and their causal relations from high-dimensional functions (“mixtures”) of the variables. Prior work relies on weak supervision, in the form of counterfactual pre- and post-intervention views or temporal structure; places restrictive assumptions, such as linearity, on the mixing function or latent causal model; or requires partial knowledge of the generative process, such as the causal graph or intervention targets. We instead consider the general setting in which both the causal model and the mixing function are nonparametric. The learning signal takes the form of multiple datasets, or environments, arising from unknown interventions in the underlying causal model. Our goal is to identify both the ground truth latents and their causal graph up to a set of ambiguities which we show to be irresolvable from interventional data. We study the fundamental setting of two causal variables and prove that the observational distribution and one perfect intervention per node suffice for identifiability, subject to a genericity condition. This condition rules out spurious solutions that involve fine-tuning of the intervened and observational distributions, mirroring similar conditions for nonlinear cause-effect inference. For an arbitrary number of variables, we show that at least one pair of distinct perfect interventional domains per node guarantees identifiability. Further, we demonstrate that the strengths of causal influences among the latent variables are preserved by all equivalent solutions, rendering the inferred representation appropriate for drawing causal conclusions from new data. Our study provides the first identifiability results for the general nonparametric setting with unknown interventions, and elucidates what is possible and impossible for causal representation learning without more direct supervision.
Dual Mean-Teacher: An Unbiased Semi-Supervised Framework for Audio-Visual Source Localization
Authors: Shijie Ma, Hu Su, Zhiqing Wang, Yuhao Zhao, Wei Zou, Siyang Sun, Yun Zheng Yuxin Guo
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Audio-Visual Source Localization (AVSL) aims to locate sounding objects within video frames given the paired audio clips. Existing methods predominantly rely on self-supervised contrastive learning of audio-visual correspondence. Without any bounding-box annotations, they struggle to achieve precise localization, especially for small objects, and suffer from blurry boundaries and false positives. Moreover, the naive semi-supervised method is poor in effectively utilizing the abundance of unlabeled audio-visual pairs. In this paper, we propose a novel Semi-Supervised Learning framework for AVSL, namely Dual Mean-Teacher (DMT), comprising two teacher-student structures to circumvent the confirmation bias issue. Specifically, two teachers, pre-trained on limited labeled data, are employed to filter out noisy samples via the consensus between their predictions, and then generate high-quality pseudo-labels by intersecting their confidence maps. The optimal utilization of both labeled and unlabeled data combined with this unbiased framework enable DMT to outperform current state-of-the-art methods by a large margin, with CIoU of $\textbf{90.4\%}$ and $\textbf{48.8\%}$ on Flickr-SoundNet and VGG-Sound Source, obtaining $\textbf{8.9\%}$ and $\textbf{9.6\%}$ improvements respectively, given only $3\%$ of data positional-annotated. We also extend our framework to some existing AVSL methods and consistently boost their performance. Our code is publicly available at https://github.com/gyx-gloria/DMT.
Hierarchical Gaussian Mixture based Task Generative Model for Robust Meta-Learning
Authors: Jingchao Ni, Wei Cheng, Zhengzhang Chen, Liang Tong, Haifeng Chen, Yan Liu Yizhou Zhang
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Meta-learning enables quick adaptation of machine learning models to new tasks with limited data. While tasks could come from varying distributions in reality, most of the existing meta-learning methods consider both training and testing tasks as from the same uni-component distribution, overlooking two critical needs of a practical solution: (1) the various sources of tasks may compose a multi-component mixture distribution, and (2) novel tasks may come from a distribution that is unseen during meta-training. In this paper, we demonstrate these two challenges can be solved jointly by modeling the density of task instances. We develop a meta-training framework underlain by a novel Hierarchical Gaussian Mixture based Task Generative Model (HTGM). HTGM extends the widely used empirical process of sampling tasks to a theoretical model, which learns task embeddings, fits the mixture distribution of tasks, and enables density-based scoring of novel tasks. The framework is agnostic to the encoder and scales well with large backbone networks. The model parameters are learned end-to-end by maximum likelihood estimation via an Expectation-Maximization (EM) algorithm. Extensive experiments on benchmark datasets indicate the effectiveness of our method for both sample classification and novel task detection.
Temporal Dynamic Quantization for Diffusion Models
Authors: Jungwon Lee, Daehyun Ahn, Hyungjun Kim, Eunhyeok Park Junhyuk So
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Diffusion model has gained popularity in vision applications due to its remarkable generative performance and versatility. However, its high storage and computation demands, resulting from the model size and iterative generation, hinder its use on mobile devices. Existing quantization techniques struggle to maintain performance even in 8-bit precision due to the diffusion model's unique property of temporal variation in activation. We introduce a novel quantization method that dynamically adjusts the quantization interval based on time step information, significantly improving output quality. Unlike conventional dynamic quantization techniques, our approach has no computational overhead during inference and is compatible with both post-training quantization (PTQ) and quantization-aware training (QAT). Our extensive experiments demonstrate substantial improvements in output quality with the quantized model across various configurations.
Learning Interpretable Low-dimensional Representation via Physical Symmetry
Authors: Daniel Chin, Yichen Huang, Gus Xia Xuanjie Liu
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: We have recently seen great progress in learning interpretable music representations, ranging from basic factors, such as pitch and timbre, to high-level concepts, such as chord and texture. However, most methods rely heavily on music domain knowledge. It remains an open question what general computational principles give rise to interpretable representations, especially low-dim factors that agree with human perception. In this study, we take inspiration from modern physics and use physical symmetry as a self-consistency constraint for the latent space. Specifically, it requires the prior model that characterises the dynamics of the latent states to be equivariant with respect to certain group transformations. We show that physical symmetry leads the model to learn a linear pitch factor from unlabelled monophonic music audio in a self-supervised fashion. In addition, the same methodology can be applied to computer vision, learning a 3D Cartesian space from videos of a simple moving object without labels. Furthermore, physical symmetry naturally leads to counterfactual representation augmentation, a new technique which improves sample efficiency.
ImageBrush: Learning Visual In-Context Instructions for Exemplar-Based Image Manipulation
Authors: Yifan Yang, Houwen Peng, Yifei Shen, Yuqing Yang, Han Hu, Lili Qiu, Hideki Koike ya sheng sun
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: While language-guided image manipulation has made remarkable progress, the challenge of how to instruct the manipulation process faithfully reflecting human intentions persists. An accurate and comprehensive description of a manipulation task using natural language is laborious and sometimes even impossible, primarily due to the inherent uncertainty and ambiguity present in linguistic expressions. Is it feasible to accomplish image manipulation without resorting to external cross-modal language information? If this possibility exists, the inherent modality gap would be effortlessly eliminated. In this paper, we propose a novel  manipulation methodology, dubbed ImageBrush, that learns visual instructions for more accurate image editing.Our key idea is to employ a pair of transformation images as visual instructions, which not only precisely captures human intention but also facilitates accessibility in real-world scenarios. Capturing visual instructions is particularly challenging because it involves extracting the underlying intentions solely from visual demonstrations and then applying this operation to a new image. To address this challenge, we formulate visual instruction learning as a diffusion-based inpainting problem, where the contextual information is fully exploited through an iterative process of generation. A visual prompting encoder is carefully devised to enhance the model's capacity in uncovering human intent behind the visual instructions. Extensive experiments show that our method generates engaging manipulation results conforming to the transformations entailed in demonstrations. Moreover, our model exhibits robust generalization capabilities on various downstream tasks such as pose transfer, image translation and video inpainting.
Meek Separators and Their Applications in Targeted Causal Discovery
Authors: Jiaqi Zhang, Caroline Uhler Kirankumar Shiragur
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Learning causal structures from interventional data is a fundamental problem with broad applications across various fields. While many previous works have focused on recovering the entire causal graph, in practice, there are scenarios where learning only part of the causal graph suffices. This is called \emph{targeted} causal discovery. In our work, we focus on two such well-motivated problems: subset search and causal matching. We aim to minimize the number of interventions in both cases.Towards this, we introduce the \emph{Meek separator}, which is a subset of vertices that, when intervened, decomposes the remaining unoriented edges into smaller connected components. We then present an efficient algorithm to find Meek separators that are of small sizes. Such a procedure is helpful in designing various divide-and-conquer-based approaches. In particular, we propose two randomized algorithms that achieve logarithmic approximation for subset search and causal matching, respectively. Our results provide the first known average-case provable guarantees for both problems. We believe that this opens up possibilities to design near-optimal methods for many other targeted causal structure learning problems arising from various applications.
CLeAR: Continual Learning on Algorithmic Reasoning for Human-like Intelligence
Authors: HyunGi Kim, Dahuin Jung, Sungroh Yoon Bong Gyun Kang
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Continual learning (CL) aims to incrementally learn multiple tasks that are presented sequentially. The significance of CL lies not only in the practical importance but also in studying the learning mechanisms of humans who are excellent continual learners. While most research on CL has been done on structured data such as images, there is a lack of research on CL for abstract logical concepts such as counting, sorting, and arithmetic, which humans learn gradually over time in the real world. In this work, for the first time, we introduce novel algorithmic reasoning (AR) methodology for continual tasks of abstract concepts: CLeAR. Our methodology proposes a one-to-many mapping of input distribution to a shared mapping space, which allows the alignment of various tasks of different dimensions and shared semantics. Our tasks of abstract logical concepts, in the form of formal language, can be classified into Chomsky hierarchies based on their difficulty. In this study, we conducted extensive experiments consisting of 15 tasks with various levels of Chomsky hierarchy, ranging from in-hierarchy to inter-hierarchy scenarios. CLeAR not only achieved near zero forgetting but also improved accuracy during following tasks, a phenomenon known as backward transfer, while previous CL methods designed for image classification drastically failed.
SLIBO-Net: Floorplan Reconstruction via Slicing Box Representation with Local Geometry Regularization
Authors: Kuei-Yu Tung, Chi-Han Peng, Peter Wonka, Hung-Kuo (James) Chu Jheng-Wei Su
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: This paper focuses on improving the reconstruction of 2D floorplans from unstructured 3D point clouds. We identify opportunities for enhancement over the existing methods in three main areas: semantic quality, efficient representation, and local geometric details. To address these, we presents SLIBO-Net, an innovative approach to reconstructing 2D floorplans from unstructured 3D point clouds. We propose a novel transformer-based architecture that employs an efficient floorplan representation, providing improved room shape supervision and allowing for manageable token numbers. By incorporating geometric priors as a regularization mechanism and post-processing step, we enhance the capture of local geometric details. We also propose a scale-independent evaluation metric, correcting the discrepancy in error treatment between varying floorplan sizes. Our approach notably achieves a new state-of-the-art on the Structure3D dataset. The resultant floorplans exhibit enhanced semantic plausibility, substantially improving the overall quality and realism of the reconstructions. Our code and dataset are available online.
Fantastic Robustness Measures: The Secrets of Robust Generalization
Authors: Jinseong Park, Yujin Choi, Jaewook Lee Hoki Kim
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Adversarial training has become the de-facto standard method for improving the robustness of models against adversarial examples. However, robust overfitting remains a significant challenge, leading to a large gap between the robustness on the training and test datasets. To understand and improve robust generalization, various measures have been developed, including margin, smoothness, and flatness-based measures. In this study, we present a large-scale analysis of robust generalization to empirically verify whether the relationship between these measures and robust generalization remains valid in diverse settings. We demonstrate when and how these measures effectively capture the robust generalization gap by comparing over 1,300 models trained on CIFAR-10 under the $L_\infty$ norm and further validate our findings through an evaluation of more than 100 models from RobustBench across CIFAR-10, CIFAR-100, and ImageNet. We hope this work can help the community better understand adversarial robustness and motivate the development of more robust defense methods against adversarial attacks.
A Spectral Algorithm for List-Decodable Covariance Estimation in Relative Frobenius Norm
Authors: Daniel Kane, Jasper Lee, Ankit Pensia, Thanasis Pittas Ilias Diakonikolas
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: We study the problem of list-decodable Gaussian covariance estimation. Given a multiset $T$ of $n$ points in $\mathbb{R}^d$ such that an unknown $\alpha<1/2$ fraction of points in $T$ are i.i.d. samples from an unknown Gaussian $\mathcal{N}(\mu, \Sigma)$, the goal is to output a list of $O(1/\alpha)$ hypotheses at least one of which is close to $\Sigma$ in relative Frobenius norm. Our main result is a $\mathrm{poly}(d,1/\alpha)$ sample and time algorithm for this task that guarantees relative Frobenius norm error of $\mathrm{poly}(1/\alpha)$. Importantly, our algorithm relies purely on spectral techniques. As a corollary, we obtain an efficient spectral algorithm for robust partial clustering of Gaussian mixture models (GMMs) --- a key ingredient in the recent work of [BakDJKKV22] on robustly learning arbitrary GMMs. Combined with the other components of [BakDJKKV22], our new method yields the first Sum-of-Squares-free algorithm for robustly learning GMMs, resolving an open problem proposed by Vempala and Kothari. At the technical level, we develop a novel multi-filtering method for list-decodable covariance estimation that may be useful in other settings.
Diff-Foley: Synchronized Video-to-Audio Synthesis with Latent Diffusion Models
Authors: Chuanhao Yan, Chenxu Hu, Hang Zhao Simian Luo
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: The Video-to-Audio (V2A) model has recently gained attention for its practical application in generating audio directly from silent videos, particularly in video/film production. However, previous methods in V2A have limited generation quality in terms of temporal synchronization and audio-visual relevance. We present Diff-Foley, a synchronized Video-to-Audio synthesis method with a latent diffusion model (LDM) that generates high-quality audio with improved synchronization and audio-visual relevance. We adopt contrastive audio-visual pretraining (CAVP) to learn more temporally and semantically aligned features, then train an LDM with CAVP-aligned visual features on spectrogram latent space. The CAVP-aligned features enable LDM to capture the subtler audio-visual correlation via a cross-attention module. We further significantly improve sample quality with `double guidance'. Diff-Foley achieves state-of-the-art V2A performance on current large scale V2A dataset. Furthermore, we demonstrate Diff-Foley practical applicability and adaptability via customized downstream finetuning. Project Page: https://diff-foley.github.io/
The Drunkard’s Odometry: Estimating Camera Motion in Deforming Scenes
Authors: Martin R. Oswald, Marc Pollefeys, Javier Civera David Recasens Lafuente
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Datasets and Benchmarks Track), 2023

Abstract: Estimating camera motion in deformable scenes poses a complex and open research challenge. Most existing non-rigid structure from motion techniques assume to observe also static scene parts besides deforming scene parts in order to establish an anchoring reference. However, this assumption does not hold true in certain relevant application cases such as endoscopies. Deformable odometry and SLAM pipelines, which tackle the most challenging scenario of exploratory trajectories, suffer from a lack of robustness and proper quantitative evaluation methodologies. To tackle this issue with a common benchmark, we introduce the Drunkard's Dataset, a challenging collection of synthetic data targeting visual navigation and reconstruction in deformable environments. This dataset is the first large set of exploratory camera trajectories with ground truth inside 3D scenes where every surface exhibits non-rigid deformations over time. Simulations in realistic 3D buildings lets us obtain a vast amount of data and ground truth labels, including camera poses, RGB images and depth, optical flow and normal maps at high resolution and quality. We further present a novel deformable odometry method, dubbed the Drunkard’s Odometry, which decomposes optical flow estimates into rigid-body camera motion and non-rigid scene deformations. In order to validate our data, our work contains an evaluation of several baselines as well as a novel tracking error metric which does not require ground truth data. Dataset and code: https://davidrecasens.github.io/TheDrunkard'sOdometry/
Optimal Treatment Allocation for Efficient Policy Evaluation in Sequential Decision Making
Authors: Chengchun Shi, Jianing Wang, Fan Zhou, hongtu zhu Ting Li
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: A/B testing is critical for modern technological companies to evaluate the effectiveness of newly developed products against standard baselines. This paper studies optimal designs that aim to maximize the amount of information obtained from online experiments to estimate treatment effects accurately. We propose three optimal allocation strategies in a dynamic setting where treatments are sequentially assigned over time. These strategies are designed to minimize the variance of the treatment effect estimator when data follow a non Markov decision process or a (time-varying) Markov decision process. We further develop estimation procedures based on existing off-policy evaluation (OPE) methods and conduct extensive experiments in various environments to demonstrate the effectiveness of the proposed methodologies. In theory, we prove the optimality of the proposed treatment allocation design and establish upper bounds for the mean squared errors of the resulting treatment effect estimators.
Advancing Bayesian Optimization via Learning Correlated Latent Space
Authors: Jaewon Chu, Sihyeon Kim, Juyeon Ko, Hyunwoo J Kim Seunghun Lee
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Bayesian optimization is a powerful method for optimizing black-box functions with limited function evaluations. Recent works have shown that optimization in a latent space through deep generative models such as variational autoencoders leads to effective and efficient Bayesian optimization for structured or discrete data. However, as the optimization does not take place in the input space, it leads to an inherent gap that results in potentially suboptimal solutions. To alleviate the discrepancy, we propose Correlated latent space Bayesian Optimization (CoBO), which focuses on learning correlated latent spaces characterized by a strong correlation between the distances in the latent space and the distances within the objective function. Specifically, our method introduces Lipschitz regularization, loss weighting, and trust region recoordination to minimize the inherent gap around the promising areas. We demonstrate the effectiveness of our approach on several optimization tasks in discrete data, such as molecule design and arithmetic expression fitting, and achieve high performance within a small budget.
Generalization bounds for neural ordinary differential equations and deep residual networks
Authors: Pierre Marion
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Neural ordinary differential equations (neural ODEs) are a popular family of continuous-depth deep learning models.  In this work, we consider a large family of parameterized ODEs with continuous-in-time parameters, which include time-dependent neural ODEs.  We derive a generalization bound for this class by a Lipschitz-based argument. By leveraging the analogy between neural ODEs and deep residual networks, our approach yields in particular a generalization bound for a class of deep residual networks. The bound involves the magnitude of the difference between successive weight matrices. We illustrate numerically how this quantity affects the generalization capability of neural networks.
Global Update Tracking: A Decentralized Learning Algorithm for Heterogeneous Data
Authors: Abolfazl Hashemi, Kaushik Roy Sai Aparna Aketi
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Decentralized learning enables the training of deep learning models over large distributed datasets generated at different locations, without the need for a central server. However, in practical scenarios, the data distribution across these devices can be significantly different, leading to a degradation in model performance. In this paper, we focus on designing a decentralized learning algorithm that is less susceptible to variations in data distribution across devices. We propose Global Update Tracking (GUT), a novel tracking-based method that aims to mitigate the impact of heterogeneous data in decentralized learning without introducing any communication overhead. We demonstrate the effectiveness of the proposed technique through an exhaustive set of experiments on various Computer Vision datasets (CIFAR-10, CIFAR-100, Fashion MNIST, and ImageNette), model architectures, and network topologies. Our experiments show that the proposed method achieves state-of-the-art performance for decentralized learning on heterogeneous data via a 1-6% improvement in test accuracy compared to other existing techniques.
QuadAttac$K$: A Quadratic Programming Approach to Learning Ordered Top-$K$ Adversarial Attacks
Authors: Ryan Grainger, Tianfu Wu Thomas Paniagua
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: The adversarial vulnerability of Deep Neural Networks (DNNs) has been well-known and widely concerned, often under the context of learning top-$1$ attacks (e.g., fooling a DNN to classify a cat image as dog). This paper shows that the concern is much more serious by learning significantly more aggressive ordered top-$K$ clear-box targeted attacks proposed in~\citep{zhang2020learning}. We propose a novel and rigorous quadratic programming (QP) method of learning ordered top-$K$ attacks with low computing cost, dubbed as \textbf{QuadAttac$K$}. Our QuadAttac$K$ directly solves the QP to satisfy the attack constraint in the feature embedding space (i.e., the input space to the final linear classifier), which thus exploits the semantics of the feature embedding space (i.e., the principle of class coherence). With the optimized feature embedding  vector perturbation, it then computes the adversarial perturbation in the data space via the vanilla one-step back-propagation. In experiments, the proposed QuadAttac$K$ is tested in the ImageNet-1k  classification using ResNet-50, DenseNet-121, and Vision Transformers (ViT-B and DEiT-S). It successfully pushes the boundary of successful ordered top-$K$ attacks from $K=10$ up to $K=20$ at a cheap budget ($1\times 60$) and further improves attack success rates for $K=5$ for all tested models, while retaining the performance for $K=1$.
Predicting mutational effects on protein-protein binding via a side-chain diffusion probabilistic model
Authors: Tian Zhu, Milong Ren, Chungong Yu, Dongbo Bu, Haicang Zhang Shiwei Liu
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Many crucial biological processes rely on networks of protein-protein interactions. Predicting the effect of amino acid mutations on protein-protein binding is important in protein engineering, including therapeutic discovery. However, the scarcity of annotated experimental data on binding energy poses a significant challenge for developing computational approaches, particularly deep learning-based methods. In this work, we propose SidechainDiff, a novel representation learning-based approach that leverages unlabelled experimental protein structures. SidechainDiff utilizes a Riemannian diffusion model to learn the generative process of side-chain conformations and can also give the structural context representations of mutations on the protein-protein interface. Leveraging the learned representations, we achieve state-of-the-art performance in predicting the mutational effects on protein-protein binding. Furthermore, SidechainDiff is the first diffusion-based generative model for side-chains, distinguishing it from prior efforts that have predominantly focused on the generation of protein backbone structures.
PETAL: Physics Emulation Through Averaged Linearizations for Solving Inverse Problems
Authors: Etienne Ollivier, Richard Touret, Matthew McKinley, Karim Sabra, Justin Romberg Jihui Jin
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Inverse problems describe the task of recovering an underlying signal of interest given observables. Typically, the observables are related via some non-linear forward model applied to the underlying unknown signal. Inverting the non-linear forward model can be computationally expensive, as it often involves computing and inverting a linearization at a series of estimates. Rather than inverting the physics-based model, we instead train a surrogate forward model (emulator) and leverage modern auto-grad libraries to solve for the input within a classical optimization framework. Current methods to train emulators are done in a black box supervised machine learning fashion and fail to take advantage of any existing knowledge of the forward model. In this article, we propose a simple learned weighted average model that embeds linearizations of the forward model around various reference points into the model itself, explicitly incorporating known physics. Grounding the learned model with physics based linearizations improves the forward modeling accuracy and provides richer physics based gradient information during the inversion process leading to more accurate signal recovery. We demonstrate the efficacy on an ocean acoustic tomography (OAT) example that aims to recover ocean sound speed profile (SSP) variations from acoustic observations (e.g. eigenray arrival times) within simulation of ocean dynamics in the Gulf of Mexico.
RealTime QA: What's the Answer Right Now?
Authors: Keisuke Sakaguchi, yoichi takahashi, Ronan Le Bras, Akari Asai, Xinyan Yu, Dragomir Radev, Noah A. Smith, Yejin Choi, Kentaro Inui Jungo Kasai
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Datasets and Benchmarks Track), 2023

Abstract: We introduce RealTime QA, a dynamic question answering (QA) platform that announces questions and evaluates systems on a regular basis (weekly in this version). RealTime QA inquires about the current world, and QA systems need to answer questions about novel events or information. It therefore challenges static, conventional assumptions in open-domain QA datasets and pursues instantaneous applications. We build strong baseline models upon large pretrained language models, including GPT-3 and T5. Our benchmark is an ongoing effort, and this paper presents real-time evaluation results over the past year. Our experimental results show that GPT-3 can often properly update its generation results, based on newly-retrieved documents, highlighting the importance of up-to-date information retrieval. Nonetheless, we find that GPT-3 tends to return outdated answers when retrieved documents do not provide sufficient information to find an answer. This suggests an important avenue for future research: can an open-domain QA system identify such unanswerable cases and communicate with the user or even the retrieval module to modify the retrieval results? We hope that RealTime QA will spur progress in instantaneous applications of question answering and beyond.
Learning Transformer Programs
Authors: Alexander Wettig, Danqi Chen Dan Friedman
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Recent research in mechanistic interpretability has attempted to reverse-engineer Transformer models by carefully inspecting network weights and activations. However, these approaches require considerable manual effort and still fall short of providing complete, faithful descriptions of the underlying algorithms. In this work, we introduce a procedure for training Transformers that are mechanistically interpretable by design. We build on RASP [Weiss et al., 2021], a programming language that can be compiled into Transformer weights. Instead of compiling human-written programs into Transformers, we design a modified Transformer that can be trained using gradient-based optimization and then automatically converted into a discrete, human-readable program. We refer to these models as Transformer Programs. To validate our approach, we learn Transformer Programs for a variety of problems, including an in-context learning task, a suite of algorithmic problems (e.g. sorting, recognizing Dyck languages), and NLP tasks including named entity recognition and text classification. The Transformer Programs can automatically find reasonable solutions, performing on par with standard Transformers of comparable size; and, more importantly, they are easy to interpret. To demonstrate these advantages, we convert Transformers into Python programs and use off-the-shelf code analysis tools to debug model errors and identify the “circuits” used to solve different sub-problems. We hope that Transformer Programs open a new path toward the goal of intrinsically interpretable machine learning.
An Inverse Scaling Law for CLIP Training
Authors: Zeyu Wang, Cihang Xie Xianhang Li
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: CLIP, one of the pioneering foundation models that connect images and text, has enabled many recent breakthroughs in computer vision. However, its associated training cost is prohibitively high, imposing a significant barrier to its widespread exploration. In this paper, we present a surprising finding that there exists an inverse scaling law for CLIP training, whereby the larger the image/text encoders used, the shorter the sequence length of image/text tokens that can be applied in training. Moreover, we showcase that the strategy for reducing image/text token length plays a crucial role in determining the quality of this scaling law.As a result of this finding, we are able to successfully train CLIP even with limited computational resources. For example, using 8 A100 GPUs, our CLIP models achieve zero-shot top-1 ImageNet-1k accuracies of 63.2% in ~2 days, 67.8% in ~3 days, and 69.3% in ~4 days. Our method also works well when scaling up --- with G/14, we register a new record of 83.0% ImageNet-1k zero-shot accuracy, and meanwhile accelerate the training by ~33x compared to its OpenCLIP counterpart.By reducing the computation barrier associated with CLIP, we hope to inspire more research in this field, particularly from academics. Our code is available at https://github.com/UCSC-VLAA/CLIPA.
Sequential Preference Ranking for Efficient Reinforcement Learning from Human Feedback
Authors: Gunmin Lee, Hogun Kee, Chan Woo Kim, Kyungjae Lee, Songhwai Oh Minyoung Hwang
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Reinforcement learning from human feedback (RLHF) alleviates the problem of designing a task-specific reward function in reinforcement learning by learning it from human preference. However, existing RLHF models are considered inefficient as they produce only a single preference data from each human feedback. To tackle this problem, we propose a novel RLHF framework called SeqRank, that uses sequential preference ranking to enhance the feedback efficiency. Our method samples trajectories in a sequential manner by iteratively selecting a defender from the set of previously chosen trajectories $\mathcal{K}$ and a challenger from the set of unchosen trajectories $\mathcal{U}\setminus\mathcal{K}$, where $\mathcal{U}$ is the replay buffer. We propose two trajectory comparison methods with different defender sampling strategies: (1) sequential pairwise comparison that selects the most recent trajectory and (2) root pairwise comparison that selects the most preferred trajectory from $\mathcal{K}$. We construct a data structure and rank trajectories by preference to augment additional queries. The proposed method results in at least 39.2% higher average feedback efficiency than the baseline and also achieves a balance between feedback efficiency and data dependency. We examine the convergence of the empirical risk and the generalization bound of the reward model with Rademacher complexity. While both trajectory comparison methods outperform conventional pairwise comparison, root pairwise comparison improves the average reward in locomotion tasks and the average success rate in manipulation tasks by 29.0% and 25.0%, respectively. The source code and the videos are provided in the supplementary material.
Diffusion-SS3D: Diffusion Model for Semi-supervised 3D Object Detection
Authors: Chen-Hsuan Tai, Yen-Yu Lin, Ming-Hsuan Yang, Yi-Hsuan Tsai Cheng-Ju Ho
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Semi-supervised object detection is crucial for 3D scene understanding, efficiently addressing the limitation of acquiring large-scale 3D bounding box annotations. Existing methods typically employ a teacher-student framework with pseudo-labeling to leverage unlabeled point clouds. However, producing reliable pseudo-labels in a diverse 3D space still remains challenging. In this work, we propose Diffusion-SS3D, a new perspective of enhancing the quality of pseudo-labels via the diffusion model for semi-supervised 3D object detection. Specifically, we include noises to produce corrupted 3D object size and class label distributions, and then utilize the diffusion model as a denoising process to obtain bounding box outputs. Moreover, we integrate the diffusion model into the teacher-student framework, so that the denoised bounding boxes can be used to improve pseudo-label generation, as well as the entire semi-supervised learning process. We conduct experiments on the ScanNet and SUN RGB-D benchmark datasets to demonstrate that our approach achieves state-of-the-art performance against existing methods. We also present extensive analysis to understand how our diffusion model design affects performance in semi-supervised learning. The source code will be available at https://github.com/luluho1208/Diffusion-SS3D.
Aligning Language Models with Human Preferences via a Bayesian Approach
Authors: Haozhao Wang, Shichao Sun, Wenjie Li Jiashuo WANG
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: In the quest to advance human-centric natural language generation (NLG) systems, ensuring alignment between NLG models and human preferences is crucial. For this alignment, current popular methods leverage a reinforcement learning (RL) approach with a reward model trained on feedback from humans. However, inherent disagreements due to the subjective nature of human preferences pose a significant challenge for training the reward model, resulting in a deterioration of the NLG performance. To tackle this issue, previous approaches typically rely on majority voting or averaging to consolidate multiple inconsistent preferences into a merged one. Although straightforward to understand and execute, such methods suffer from an inability to capture the nuanced degrees of disaggregation among humans and may only represent a specialized subset of individuals, thereby lacking the ability to quantitatively disclose the universality of human preferences. To address this challenge, this paper proposes a novel approach, which employs a Bayesian framework to account for the distribution of disagreements among human preferences as training a preference model, and names it as $\textbf{d-PM}$. Besides, considering the RL strategy's inefficient and complex training process over the training efficiency, we further propose utilizing the contrastive learning strategy to train the NLG model with the preference scores derived from the d-PM model. Extensive experiments on two human-centric NLG tasks, i.e., emotional support conversation and integrity ``Rule-of-Thumb'' generation, show that our method consistently exceeds previous SOTA models in both automatic and human evaluations.
A Smooth Binary Mechanism for Efficient Private Continual Observation
Authors: Rasmus Pagh Joel Daniel Andersson
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: In privacy under continual observation we study how to release differentially private estimates based on a dataset that evolves over time. The problem of releasing private prefix sums of $x_1, x_2, x_3,\dots\in${$0,1$} (where the value of each $x_i$ is to be private) is particularly well-studied, and a generalized form is used in state-of-the-art methods for private stochastic gradient descent (SGD).The seminal binary mechanism privately releases the first $t$ prefix sums with noise of variance polylogarithmic in $t$. Recently, Henzinger et al. and Denisov et al. showed that it is possible to improve on the binary mechanism in two ways: The variance of the noise can be reduced by a (large) constant factor, and also made more even across time steps. However, their algorithms for generating the noise distribution are not as efficient as one would like in terms of computation time and (in particular) space.We address the efficiency problem by presenting a simple alternative to the binary mechanism in which 1) generating the noise takes constant average time per value, 2) the variance is reduced by a factor about 4 compared to the binary mechanism, and 3) the noise distribution at each step is identical. Empirically, a simple Python implementation of our approach outperforms the running time of the approach of Henzinger et al., as well as an attempt to improve their algorithm using high-performance algorithms for multiplication with Toeplitz matrices.
Training Transformers with 4-bit Integers
Authors: ChangHao Li, Jianfei Chen, Jun Zhu Haocheng Xi
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Quantizing the activation, weight, and gradient to 4-bit is promising to accelerate neural network training. However, existing 4-bit training methods require custom numerical formats  which are not supported by contemporary hardware. In this work, we propose a training method for transformers with all matrix multiplications implemented with the INT4 arithmetic. Training with an ultra-low INT4 precision is challenging. To achieve this, we carefully analyze the specific structures of activation and gradients in transformers to propose dedicated quantizers for them. For forward propagation, we identify the challenge of outliers and propose a Hadamard quantizer to suppress the outliers. For backpropagation, we leverage the structural sparsity of gradients by proposing bit splitting and leverage score sampling techniques to quantize gradients accurately. Our algorithm achieves competitive accuracy on a wide range of tasks including natural language understanding, machine translation, and image classification. Unlike previous 4-bit training methods, our algorithm can be implemented on the current generation of GPUs. Our prototypical linear operator implementation is up to 2.2 times faster than the FP16 counterparts and speeds up the training by 17.8\% on average for sufficiently large models. Our code is available at https://github.com/xijiu9/Train_Transformers_with_INT4.
TD Convergence: An Optimization Perspective
Authors: Shoham Sabach, Yao Liu, Omer Gottesman, Rasool Fakoor Kavosh Asadi
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: We study the convergence behavior of the celebrated temporal-difference (TD) learning algorithm. By looking at the algorithm through the lens of optimization, we first argue that TD can be viewed as an iterative optimization algorithm where the function to be minimized changes per iteration. By carefully investigating the divergence displayed by TD on a classical counter example, we identify two forces that determine the convergent or divergent behavior of the algorithm. We next formalize our discovery in the linear TD setting with quadratic loss and prove that convergence of TD hinges on the interplay between these two forces. We extend this optimization perspective to prove convergence of TD in a much broader setting than just linear approximation and squared loss. Our results provide a theoretical explanation for the successful application of TD in reinforcement learning.