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Deep Learning · Generative Models and Autoencoders

Ruiyuan Gao, Kai Chen, Enze Xie, Lanqing HONG, Zhenguo Li, Dit-Yan Yeung, Qiang Xu

Recent advancements in diffusion models have significantly enhanced the data synthesis with 2D control. Yet, precise 3D control in street view generation, crucial for 3D perception tasks, remains elusive. Specifically, utilizing Bird's-Eye View (BEV) as the primary condition often leads to challenges in geometry control (e.g., height), affecting the representation of object shapes, occlusion patterns, and road surface elevations, all of which are essential to perception data synthesis, especially for 3D object detection tasks. In this paper, we introduce MagicDrive, a novel street view generation framework, offering diverse 3D geometry controls including camera poses, road maps, and 3D bounding boxes, together with textual descriptions, achieved through tailored encoding strategies. Besides, our design incorporates a cross-view attention module, ensuring consistency across multiple camera views. With MagicDrive, we achieve high-fidelity street-view image & video synthesis that captures nuanced 3D geometry and various scene descriptions, enhancing tasks like BEV segmentation and 3D object detection. Project Website: https://flymin.github.io/magicdrive

Deep Learning · Large Language Models

Chaoqi Wang, Yibo Jiang, Chenghao Yang, Han Liu, Yuxin Chen

The increasing capabilities of large language models (LLMs) raise opportunities for artificial general intelligence but concurrently amplify safety concerns, such as potential misuse of AI systems, necessitating effective AI alignment. Reinforcement Learning from Human Feedback (RLHF) has emerged as a promising pathway towards AI alignment but brings forth challenges due to its complexity and dependence on a separate reward model. Direct Preference Optimization (DPO) has been proposed as an alternative; and it remains equivalent to RLHF under the reverse KL regularization constraint. This paper presents $f$-DPO, a generalized approach to DPO by incorporating diverse divergence constraints. We show that under certain $f$-divergences, including Jensen-Shannon divergence, forward KL divergences and $\alpha$-divergences, the complex relationship between the reward and optimal policy can also be simplified by addressing the Karush–Kuhn–Tucker conditions. This eliminates the need for estimating the normalizing constant in the Bradley-Terry model and enables a tractable mapping between the reward function and the optimal policy. Our approach optimizes LLMs to align with human preferences in a more efficient and supervised manner under a broad set of divergence constraints. Empirically, adopting these divergences ensures a balance between alignment performance and generation diversity. Importantly, our $f$-DPO outperforms PPO-based methods in divergence efficiency, and divergence constraints directly influence expected calibration error (ECE).

Applications · Computer Vision

Kathan Shah, Chawin Sitawarin

We present a neural network architecture designed to naturally learn a positional embedding and overcome the spectral bias towards lower frequencies faced by conventional implicit neural representation networks. Our proposed architecture, SPDER, is a simple MLP that uses an activation function composed of a sinusoidal multiplied by a sublinear function, called the damping function. The sinusoidal enables the network to automatically learn the positional embedding of an input coordinate while the damping passes on the actual coordinate value by preventing it from being projected down to within a finite range of values. Our results indicate that SPDERs speed up training by 10 times and converge to losses 1,500 to 50,000 times lower than that of the state-of-the-art for image representation. SPDER is also state-of-the-art in audio representation. The superior representation capability allows SPDER to also excel on multiple downstream tasks such as image super-resolution and video frame interpolation. We provide intuition as to why SPDER significantly improves fitting compared to that of other INR methods while requiring no hyperparameter tuning or preprocessing. See code at https://github.com/katop1234/SPDER.

Deep Learning · Generative Models and Autoencoders

Mang Ning, Mingxiao Li, Jianlin Su, Albert Ali Salah, Itir Onal Ertugrul

Diffusion models have demonstrated impressive generative capabilities, but their exposure bias problem, described as the input mismatch between training and sampling, lacks in-depth exploration. In this paper, we investigate the exposure bias problem in diffusion models by first analytically modelling the sampling distribution, based on which we then attribute the prediction error at each sampling step as the root cause of the exposure bias issue. Furthermore, we discuss potential solutions to this issue and propose an intuitive metric for it. Along with the elucidation of exposure bias, we propose a simple, yet effective, training-free method called Epsilon Scaling to alleviate the exposure bias. We show that Epsilon Scaling explicitly moves the sampling trajectory closer to the vector field learned in the training phase by scaling down the network output, mitigating the input mismatch between training and sampling. Experiments on various diffusion frameworks (ADM, DDIM, EDM, LDM, DiT, PFGM++) verify the effectiveness of our method. Remarkably, our ADM-ES, as a state-of-the-art stochastic sampler, obtains 2.17 FID on CIFAR-10 under 100-step unconditional generation. The code is at https://github.com/forever208/ADM-ES

Deep Learning · Graph Neural Networks

Jielong Yan, Yifan Feng, Shihui Ying, Yue Gao

Recently, hypergraph neural networks (HGNNs) exhibit the potential to tackle tasks with high-order correlations and have achieved success in many tasks. However, existing evolution on the hypergraph has poor controllability and lacks sufficient theoretical support (like dynamic systems), thus yielding sub-optimal performance. One typical scenario is that only one or two layers of HGNNs can achieve good results and more layers lead to degeneration of performance. Under such circumstances, it is important to increase the controllability of HGNNs. In this paper, we first introduce hypergraph dynamic systems (HDS), which bridge hypergraphs and dynamic systems and characterize the continuous dynamics of representations. We then propose a control-diffusion hypergraph dynamic system by an ordinary differential equation (ODE). We design a multi-layer HDS$^{ode}$ as a neural implementation, which contains control steps and diffusion steps. HDS$^{ode}$ has the properties of controllability and stabilization and is allowed to capture long-range correlations among vertices. Experiments on $9$ datasets demonstrate HDS$^{ode}$ beat all compared methods. HDS$^{ode}$ achieves stable performance with increased layers and solves the poor controllability of HGNNs. We also provide the feature visualization of the evolutionary process to demonstrate the controllability and stabilization of HDS$^{ode}$.

Miscellaneous Aspects of Machine Learning · Transfer, Multitask and Meta-learning

Thomas T. Zhang, Leonardo Felipe Toso, James Anderson, Nikolai Matni

A powerful concept behind much of the recent progress in machine learning is the extraction of common features across data from heterogeneous sources or tasks. Intuitively, using all of one's data to learn a common representation function benefits both computational effort and statistical generalization by leaving a smaller number of parameters to fine-tune on a given task. Toward theoretically grounding these merits, we propose a general setting of recovering linear operators $M$from noisy vector measurements $y = Mx + w$, where the covariates $x$ may be both non-i.i.d. and non-isotropic. We demonstrate that existing isotropy-agnostic meta-learning approaches incur biases on the representation update, which causes the scaling of the noise terms to lose favorable dependence on the number of source tasks. This in turn can cause the sample complexity of representation learning to be bottlenecked by the single-task data size. We introduce an adaptation, $\texttt{De-bias}$ & $\texttt{Feature-Whiten}$ ($\texttt{DFW}$), of the popular alternating minimization-descent (AMD) scheme proposed in Collins et al., (2021), and establish linear convergence to the optimal representation with noise level scaling down with the $\textit{total}$ source data size. This leads to generalization bounds on the same order as an oracle empirical risk minimizer. We verify the vital importance of $\texttt{DFW}$ on various numerical simulations. In particular, we show that vanilla alternating-minimization descent fails catastrophically even for iid, but mildly non-isotropic data.Our analysis unifies and generalizes prior work, and provides a flexible framework for a wider range of applications, such as in controls and dynamical systems.

Yuanfeng Ji, Chongjian GE, Weikai Kong, Enze Xie, Zhengying Liu, Zhenguo Li, Ping Luo

With the advancements in Large Language Models (LLMs), Vision-Language Models (VLMs) have reached a new level of sophistication, showing notable competence in executing intricate cognition and reasoning tasks. However, existing evaluation benchmarks, primarily relying on rigid, hand-crafted datasets to measure task-specific performance, face significant limitations in assessing the alignment of these increasingly anthropomorphic models with human intelligence. In this work, we address the limitations via Auto-Bench, which delves into exploring LLMs as proficient aligners, measuring the alignment between VLMs and human intelligence and value through automatic data curation and assessment. Specifically, for data curation, Auto-Bench utilizes LLMs (e.g., GPT-4) to automatically generate a vast set of question-answer-reasoning triplets via prompting on visual symbolic representations (e.g., captions, object locations, instance relationships, and etc. The curated data closely matches human intent, owing to the extensive world knowledge embedded in LLMs. Through this pipeline, a total of 28.5K human-verified and 3,504K unfiltered question-answer-reasoning triplets have been curated, covering 4 primary abilities and 16 sub-abilities. We subsequently engage LLMs like GPT-3.5 to serve as judges, implementing the quantitative and qualitative automated assessments to facilitate a comprehensive evaluation of VLMs. Our validation results reveal that LLMs are proficient in both evaluation data curation and model assessment, achieving an average agreement rate of 85%. We envision Auto-Bench as a flexible, scalable, and comprehensive benchmark for evaluating the evolving sophisticated VLMs.

Miscellaneous Aspects of Machine Learning · Representation Learning

Wentao Wu, Aleksei Timofeev, Chen Chen, Bowen Zhang, Kun Duan, Shuangning Liu, Yantao Zheng, Jonathon Shlens, Xianzhi Du, Yinfei Yang

We present MOFI, Manifold OF Images, a new vision foundation model designed to learn image representations from noisy entity annotated images. MOFI differs from previous work in two key aspects: 1. pre-training data, and 2. training recipe. Regarding data, we introduce a new approach to automatically assign entity labels to images from noisy image-text pairs. Our approach involves employing a named entity recognition model to extract entities from the alt-text, and then using a CLIP model to select the correct entities as labels of the paired image. It's a simple, cost-effective method that can scale to handle billions of web-mined image-text pairs. Through this method, we have created Image-to-Entities (I2E), a new dataset with 1 billion images and 2 million distinct entities, covering rich visual concepts in the wild. Building upon the I2E dataset, we study different training recipes like supervised pre-training, contrastive pre-training, and multi-task learning. For constrastive pre-training, we treat entity names as free-form text, and further enrich them with entity descriptions. Experiments show that supervised pre-training with large-scale fine-grained entity labels is highly effective for image retrieval tasks, and multi-task training further improves the performance. The final MOFI model achieves 86.66\% mAP on the challenging GPR1200 dataset, surpassing the previous state-of-the-art performance of 72.19% from OpenAI's CLIP model. Further experiments on zero-shot and linear probe image classification also show that MOFI outperforms a CLIP model trained on the original image-text data, demonstrating the effectiveness of the I2E dataset in learning strong image representations. We release our code and model weights at https://github.com/apple/ml-mofi.

Applications · Robotics

Thomas Tian, Chenfeng Xu, Masayoshi Tomizuka, Jitendra Malik, Andrea Bajcsy

When operating in service of people, robots need to optimize rewards aligned with end-user preferences. Since robots will rely on raw perceptual inputs, their rewards will inevitably use visual representations. Recently there has been excitement in using representations from pre-trained visual models, but key to making these work in robotics is fine-tuning, which is typically done via proxy tasks like dynamics prediction or enforcing temporal cycle-consistency. However, all these proxy tasks bypass the human’s input on what matters to them, exacerbating spurious correlations and ultimately leading to behaviors that are misaligned with user preferences. In this work, we propose that robots should leverage human feedback to align their visual representations with the end-user and disentangle what matters for the task. We propose Representation-Aligned Preference-based Learning (RAPL), a method for solving the visual representation alignment problem and visual reward learning problem through the lens of preference-based learning and optimal transport. Across experiments in X MAGICAL and in robotic manipulation, we find that RAPL’s reward consistently generates preferred robot behaviors with high sample efficiency, and shows strong zero-shot generalization when the visual representation is learned from a different embodiment than the robot’s.

Theory · Everything Else

Eduardo Dadalto Câmara Gomes, Marco Romanelli, Georg Pichler, Pablo Piantanida

Misclassification detection is an important problem in machine learning, as it allows for the identification of instances where the model's predictions are unreliable. However, conventional uncertainty measures such as Shannon entropy do not provide an effective way to infer the real uncertainty associated with the model's predictions. In this paper, we introduce a novel data-driven measure of uncertainty relative to an observer for misclassification detection. By learning patterns in the distribution of soft-predictions, our uncertainty measure can identify misclassified samples based on the predicted class probabilities. Interestingly, according to the proposed measure, soft-predictions corresponding to misclassified instances can carry a large amount of uncertainty, even though they may have low Shannon entropy. We demonstrate empirical improvements over multiple image classification tasks, outperforming state-of-the-art misclassification detection methods.

Deep Learning · Generative Models and Autoencoders

Kyuyoung Kim, Jongheon Jeong, Minyong An, Mohammad Ghavamzadeh, Krishnamurthy Dvijotham, Jinwoo Shin, Kimin Lee

Fine-tuning text-to-image models with reward functions trained on human feedback data has proven effective for aligning model behavior with human intent. However, excessive optimization with such reward models, which serve as mere proxy objectives, can compromise the performance of fine-tuned models, a phenomenon known as reward overoptimization. To investigate this issue in depth, we introduce the Text-Image Alignment Assessment (TIA2) benchmark, which comprises a diverse collection of text prompts, images, and human annotations. Our evaluation of several state-of-the-art reward models on this benchmark reveals their frequent misalignment with human assessment. We empirically demonstrate that overoptimization occurs notably when a poorly aligned reward model is used as the fine-tuning objective. To address this, we propose TextNorm, a simple method that enhances alignment based on a measure of reward model confidence estimated across a set of semantically contrastive text prompts. We demonstrate that incorporating the confidence-calibrated rewards in fine-tuning effectively reduces overoptimization, resulting in twice as many wins in human evaluation for text-image alignment compared against the baseline reward models.

Social Aspects · Trustworthy Machine Learning

Xiong Xu, Kunzhe Huang, Yiming Li, Zhan Qin, Kui Ren

Recent studies revealed that using third-party models may lead to backdoor threats, where adversaries can maliciously manipulate model predictions based on backdoors implanted during model training. Arguably, backdoor trigger inversion (BTI), which generates trigger patterns of given benign samples for a backdoored model, is the most critical module for backdoor defenses used in these scenarios. With BTI, defenders can remove backdoors by fine-tuning based on generated poisoned samples with ground-truth labels or deactivate backdoors by removing trigger patterns during the inference process. However, we find that existing BTI methods suffer from relatively poor performance, $i.e.$, their generated triggers are significantly different from the ones used by the adversaries even in the feature space. We argue that it is mostly because existing methods require to 'extract' backdoor features at first, while this task is very difficult since defenders have no information ($e.g.$, trigger pattern or target label) about poisoned samples. In this paper, we explore BTI from another perspective where we decouple benign features instead of decoupling backdoor features directly. Specifically, our method consists of two main steps, including \textbf{(1)} decoupling benign features and \textbf{(2)} trigger inversion by minimizing the differences between benign samples and their generated poisoned version in decoupled benign features while maximizing the differences in remaining backdoor features. In particular, our method is more efficient since it doesn't need to `scan' all classes to speculate the target label, as required by existing BTI. We also exploit our BTI module to further design backdoor-removal and pre-processing-based defenses. Extensive experiments on benchmark datasets demonstrate that our defenses can reach state-of-the-art performances.

Probabilistic Methods

Trung Trinh, Markus Heinonen, Luigi Acerbi, Samuel Kaski

Deep Ensembles (DEs) demonstrate improved accuracy, calibration and robustness to perturbations over single neural networks partly due to their functional diversity. Particle-based variational inference (ParVI) methods enhance diversity by formalizing a repulsion term based on a network similarity kernel. However, weight-space repulsion is inefficient due to over-parameterization, while direct function-space repulsion has been found to produce little improvement over DEs. To sidestep these difficulties, we propose First-order Repulsive Deep Ensemble (FoRDE), an ensemble learning method based on ParVI, which performs repulsion in the space of first-order input gradients. As input gradients uniquely characterize a function up to translation and are much smaller in dimension than the weights, this method guarantees that ensemble members are functionally different. Intuitively, diversifying the input gradients encourages each network to learn different features, which is expected to improve the robustness of an ensemble. Experiments on image classification datasets and transfer learning tasks show that FoRDE significantly outperforms the gold-standard DEs and other ensemble methods in accuracy and calibration under covariate shift due to input perturbations.

Applications · Time Series

Yogesh Verma, Markus Heinonen, Vikas Garg

Climate and weather prediction traditionally relies on complex numerical simulations of atmospheric physics. Deep learning approaches, such as transformers, have recently challenged the simulation paradigm with complex network forecasts. However, they often act as data-driven black-box models that neglect the underlying physics and lack uncertainty quantification. We address these limitations with ClimODE, a spatiotemporal continuous-time process that implements a key principle of advection from statistical mechanics, namely, weather changes due to a spatial movement of quantities over time. ClimODE models precise weather evolution with value-conserving dynamics, learning global weather transport as a neural flow, which also enables estimating the uncertainty in predictions. Our approach outperforms existing data-driven methods in global and regional forecasting with an order of magnitude smaller parameterization, establishing a new state of the art.

Probabilistic Methods · Bayesian Models and Methods

Paul Hagemann, Johannes Hertrich, Fabian Altekrüger, Robert Beinert, Jannis Chemseddine, Gabriele Steidl

We propose conditional flows of the maximum mean discrepancy (MMD) with the negative distance kernel for posterior sampling and conditional generative modelling. This MMD, which is also known as energy distance, has several advantageous properties like efficient computation via slicing and sorting. We approximate the joint distribution of the ground truth and the observations using discrete Wasserstein gradient flows and establish an error bound for the posterior distributions. Further, we prove that our particle flow is indeed a Wasserstein gradient flow of an appropriate functional. The power of our method is demonstrated by numerical examples including conditional image generation and inverse problems like superresolution, inpainting and computed tomography in low-dose and limited-angle settings.

William Merrill, Ashish Sabharwal

Recent theoretical work has identified surprisingly simple reasoning problems, such as checking if two nodes in a graph are connected or simulating finite-state machines, that are provably unsolvable by standard transformers that answer immediately after reading their input. However, in practice, transformers' reasoning can be improved by allowing them to use a "chain of thought" or "scratchpad", i.e., generate and condition on a sequence of intermediate tokens before answering. Motivated by this, we ask: *Does such intermediate generation fundamentally extend the computational power of a decoder-only transformer?* We show that the answer is *yes*, but the amount of increase depends crucially on the amount of intermediate generation. For instance, we find that transformer decoders with a logarithmic number of decoding steps (w.r.t. the input length) push the limits of standard transformers only slightly, while a linear number of decoding steps, assuming projected pre-norm (a slight generalization of standard pre-norm), adds a clear new ability (under standard complexity conjectures): recognizing all regular languages. Our results also imply that linear steps keep transformer decoders within context-sensitive languages, and polynomial steps with generalized pre-norm make them recognize exactly the class of polynomial-time solvable problems—the first exact characterization of a type of transformers in terms of standard complexity classes. Together, this provides a nuanced framework for understanding how the length of a transformer’s chain of thought or scratchpad impacts its reasoning power.

Optimization

Gregory Dexter, Borja Ocejo, Sathiya Keerthi, Aman Gupta, Ayan Acharya, Rajiv Khanna

Stochastic Gradient Descent (SGD) stands as a cornerstone optimization algorithm with proven real-world empirical successes but relatively limited theoretical understanding. Recent research has illuminated a key factor contributing to its practical efficacy: the implicit regularization it instigates. Several studies have investigated the linear stability property of SGD in the vicinity of a stationary point as a predictive proxy for sharpness and generalization error in overparameterized neural networks (Wu et al., 2022; Jastrzebski et al., 2019; Cohen et al., 2021). In this paper, we delve deeper into the relationship between linear stability and sharpness. More specifically, we meticulously delineate the necessary and sufficient conditions for linear stability, contingent on hyperparameters of SGD and the sharpness at the optimum. Towards this end, we introduce a novel coherence measure of the loss Hessian that encapsulates pertinent geometric properties of the loss function that are relevant to the linear stability of SGD. It enables us to provide a simplified sufficient condition for identifying linear instability at an optimum. Notably, compared to previous works, our analysis relies on significantly milder assumptions and is applicable for a broader class of loss functions than known before, encompassing not only mean-squared error but also cross-entropy loss.

Reinforcement Learning · Deep RL

Matthew T Jackson, Chris Lu, Louis Kirsch, Robert Lange, Shimon Whiteson, Jakob Foerster

Recent advancements in meta-learning have enabled the automatic discovery of novel reinforcement learning algorithms parameterized by surrogate objective functions. To improve upon manually designed algorithms, the parameterization of this learned objective function must be expressive enough to represent novel principles of learning (instead of merely recovering already established ones) while still generalizing to a wide range of settings outside of its meta-training distribution. However, existing methods focus on discovering objective functions that, like many widely used objective functions in reinforcement learning, do not take into account the total number of steps allowed for training, or “training horizon”. In contrast, humans use a plethora of different learning objectives across the course of acquiring a new ability. For instance, students may alter their studying techniques based on the proximity to exam deadlines and their self-assessed capabilities. This paper contends that ignoring the optimization time horizon significantly restricts the expressive potential of discovered learning algorithms. We propose a simple augmentation to two existing objective discovery approaches that allows the discovered algorithm to dynamically update its objective function throughout the agent’s training procedure, resulting in expressive schedules and increased generalization across different training horizons. In the process, we find that commonly used meta-gradient approaches fail to discover such adaptive objective functions while evolution strategies discover highly dynamic learning rules. We demonstrate the effectiveness of our approach on a wide range of tasks and analyze the resulting learned algorithms, which we find effectively balance exploration and exploitation by modifying the structure of their learning rules throughout the agent’s lifetime.

Shengchao Liu, Jiongxiao Wang, Yijin Yang, Chengpeng Wang, Ling Liu, Hongyu Guo, Chaowei Xiao

Recent advancements in conversational large language models (LLMs), such as ChatGPT, have demonstrated remarkable promise in various domains, including drug discovery. However, existing works mainly focus on investigating the capabilities of conversational LLMs on chemical reactions and retrosynthesis. While drug editing, a critical task in the drug discovery pipeline, remains largely unexplored. To bridge this gap, we propose ChatDrug, a framework to facilitate the systematic investigation of drug editing using LLMs. ChatDrug jointly leverages a prompt module, a retrieval and domain feedback module, and a conversation module to streamline effective drug editing. We empirically show that ChatDrug reaches the best performance on all 39 drug editing tasks, encompassing small molecules, peptides, and proteins. We further demonstrate, through 10 case studies, that ChatDrug can successfully identify the key substructures for manipulation, generating diverse and valid suggestions for drug editing. Promisingly, we also show that ChatDrug can offer insightful explanations from a domain-specific perspective, enhancing interpretability and enabling informed decision-making.

Applications · Language, Speech and Dialog

Shahar Lutati, Eliya Nachmani, Lior Wolf

The problem of speech separation, also known as the cocktail party problem,refers to the task of isolating a single speech signal from a mixture of speechsignals. Previous work on source separation derived an upper bound for thesource separation task in the domain of human speech. This bound is derived fordeterministic models. Recent advancements in generative models challenge thisbound. We show how the upper bound can be generalized to the case of randomgenerative models. Applying a diffusion model Vocoder that was pretrained tomodel single-speaker voices on the output of a deterministic separation model leadsto state-of-the-art separation results. It is shown that this requires one to combinethe output of the separation model with that of the diffusion model. In our method,a linear combination is performed, in the frequency domain, using weights that areinferred by a learned model. We show state-of-the-art results on 2, 3, 5, 10, and 20speakers on multiple benchmarks. In particular, for two speakers, our method isable to surpass what was previously considered the upper performance bound.