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Deep Learning · Sequential Models, Time series

Mehmet Yiğit Balık, Maksim Sinelnikov, Priscilla Ong, Harri Lähdesmäki

High-dimensional time-series datasets are common in domains such as healthcare and economics. Variational autoencoder (VAE) models, where latent variables are modeled with a Gaussian process (GP) prior, have become a prominent model class to analyze such correlated datasets. However, their applications are challenged by the inherent cubic time complexity that requires specific GP approximation techniques, as well as the general challenge of modeling both shared and individual-specific correlations across time. Though inducing points enhance GP prior VAE scalability, optimizing them remains challenging, especially since discrete covariates resist gradient‑based methods. In this work, we propose a scalable basis function approximation technique for GP prior VAEs that mitigates these challenges and results in linear time complexity, with a global parametrization that eliminates the need for amortized variational inference and the associated amortization gap, making it well-suited for conditional generation tasks where accuracy and efficiency are crucial. Empirical evaluations on synthetic and real-world benchmark datasets demonstrate that our approach not only improves scalability and interpretability but also drastically enhances predictive performance.

Probabilistic Methods

Arik Reuter, Tim G. J. Rudner, Vincent Fortuin, David Rügamer

Transformers have emerged as the dominant architecture in the field of deep learning, with a broad range of applications and remarkable in-context learning (ICL) capabilities. While not yet fully understood, ICL has already proved to be an intriguing phenomenon, allowing transformers to learn in context—without requiring further training. In this paper, we further advance the understanding of ICL by demonstrating that transformers can perform full Bayesian inference for commonly used statistical models in context. More specifically, we introduce a general framework that builds on ideas from prior fitted networks and continuous normalizing flows and enables us to infer complex posterior distributions for models such as generalized linear models and latent factor models. Extensive experiments on real-world datasets demonstrate that our ICL approach yields posterior samples that are similar in quality to state-of-the-art MCMC or variational inference methods that do not operate in context. The source code for this paper is available at https://github.com/ArikReuter/ICL_for_Full_Bayesian_Inference

Probabilistic Methods · Variational Inference

Gefan Yang, Frank van der Meulen, Stefan Sommer

We propose a novel method for simulating conditioned diffusion processes (diffusion bridges) in Euclidean spaces. By training a neural network to approximate bridge dynamics, our approach eliminates the need for computationally intensive Markov Chain Monte Carlo (MCMC) methods or reverse-process modeling. Compared to existing methods, it offers greater robustness across various diffusion specifications and conditioning scenarios. This applies in particular to rare events and multimodal distributions, which pose challenges for score-learning- and MCMC-based approaches. We propose a flexible variational family for approximating the diffusion bridge path measure which is partially specified by a neural network. Once trained, it enables efficient independent sampling at a cost comparable to sampling the unconditioned (forward) process.

Probabilistic Methods · Monte Carlo and Sampling Methods

Denis Blessing, Xiaogang Jia, Gerhard Neumann

Diffusion models optimized via variational inference (VI) have emerged as a promising tool for generating samples from unnormalized target densities. These models create samples by simulating a stochastic differential equation, starting from a simple, tractable prior, typically a Gaussian distribution. However, when the support of this prior differs greatly from that of the target distribution, diffusion models often struggle to explore effectively or suffer from large discretization errors. Moreover, learning the prior distribution can lead to mode-collapse, exacerbated by the mode-seeking nature of reverse Kullback-Leibler divergence commonly used in VI.To address these challenges, we propose end-to-end learnable Gaussian mixture priors (GMPs). GMPs offer improved control over exploration, adaptability to target support, and increased expressiveness to counteract mode collapse. We further leverage the structure of mixture models by proposing a strategy to iteratively refine the model through the addition of mixture components during training. Our experimental results demonstrate significant performance improvements across a diverse range of real-world and synthetic benchmark problems when using GMPs without requiring additional target evaluations.

Applications · Computer Vision

Zilin Fang, David Hsu, Gim H Lee

Interactive human motions and the continuously changing nature of intentions pose significant challenges for human trajectory prediction. In this paper, we present a neuralized Markov random field (MRF)-based motion evolution method for probabilistic interaction-aware human trajectory prediction. We use MRF to model each agent's motion and the resulting crowd interactions over time, hence is robust against noisy observations and enables group reasoning. We approximate the modeled distribution using two conditional variational autoencoders (CVAEs) for efficient learning and inference. Our proposed method achieves state-of-the-art performance on ADE/FDE metrics across two dataset categories: overhead datasets ETH/UCY, SDD, and NBA, and ego-centric JRDB. Furthermore, our approach allows for real-time stochastic inference in bustling environments, making it well-suited for a 30FPS video setting. We open-source our codes at: https://github.com/AdaCompNUS/NMRF_TrajectoryPrediction.git

Optimization · Sampling and Optimization

Huanjian Zhou, Baoxiang Wang, Masashi Sugiyama

In large-data applications, such as the inference process of diffusion models, it is desirable to design sampling algorithms with a high degree of parallelization. In this work, we study the adaptive complexity of sampling, which is the minimum number of sequential rounds required to achieve sampling given polynomially many queries executed in parallel at each round. For unconstrained sampling, we examine distributions that are log-smooth or log-Lipschitz and log strongly or non-strongly concave. We show that an almost linear iteration algorithm cannot return a sample with a specific exponentially small error under total variation distance. For box-constrained sampling, we show that an almost linear iteration algorithm cannot return a sample with sup-polynomially small error under total variation distance for log-concave distributions. Our proof relies upon novel analysis with the characterization of the output for the hardness potentials based on the chain-like structure with random partition and classical smoothing techniques.

Miscellaneous Aspects of Machine Learning · Representation Learning

Zijian Li, Yifan Shen, Kaitao Zheng, Ruichu Cai, Xiangchen Song, Mingming Gong, Guangyi Chen, Kun Zhang

Temporally causal representation learning aims to identify the latent causal process from time series observations, but most methods require the assumption that the latent causal processes do not have instantaneous relations. Although some recent methods achieve identifiability in the instantaneous causality case, they require either interventions on the latent variables or grouping of the observations, which are in general difficult to obtain in real-world scenarios. To fill this gap, we propose an \textbf{ID}entification framework for instantane\textbf{O}us \textbf{L}atent dynamics (\textbf{IDOL}) by imposing a sparse influence constraint that the latent causal processes have sparse time-delayed and instantaneous relations. Specifically, we establish identifiability results of the latent causal process based on sufficient variability and the sparse influence constraint by employing contextual information of time series data. Based on these theories, we incorporate a temporally variational inference architecture to estimate the latent variables and a gradient-based sparsity regularization to identify the latent causal process. Experimental results on simulation datasets illustrate that our method can identify the latent causal process. Furthermore, evaluations on multiple human motion forecasting benchmarks with instantaneous dependencies indicate the effectiveness of our method in real-world settings.

Zijian Li, Yifan Shen, Kaitao Zheng, Ruichu Cai, Xiangchen Song, Mingming Gong, Guangyi Chen, Kun Zhang

Temporally causal representation learning aims to identify the latent causal process from time series observations, but most methods require the assumption that the latent causal processes do not have instantaneous relations. Although some recent methods achieve identifiability in the instantaneous causality case, they require either interventions on the latent variables or grouping of the observations, which are in general difficult to obtain in real-world scenarios. To fill this gap, we propose an \textbf{ID}entification framework for instantane\textbf{O}us \textbf{L}atent dynamics (\textbf{IDOL}) by imposing a sparse influence constraint that the latent causal processes have sparse time-delayed and instantaneous relations. Specifically, we establish identifiability results of the latent causal process based on sufficient variability and the sparse influence constraint by employing contextual information of time series data. Based on these theories, we incorporate a temporally variational inference architecture to estimate the latent variables and a gradient-based sparsity regularization to identify the latent causal process. Experimental results on simulation datasets illustrate that our method can identify the latent causal process. Furthermore, evaluations on multiple human motion forecasting benchmarks with instantaneous dependencies indicate the effectiveness of our method in real-world settings.

Deep Learning · Generative Models and Autoencoders

Siddharth Ramchandran, Manuel Haussmann, Harri Lähdesmäki

Bayesian optimisation (BO) using a Gaussian process (GP)-based surrogate model is a powerful tool for solving black-box optimisation problems but does not scale well to high-dimensional data. Previous works have proposed to use variational autoencoders (VAEs) to project high-dimensional data onto a low-dimensional latent space and to implement BO in the inferred latent space. In this work, we propose a conditional generative model for efficient high-dimensional BO that uses a GP surrogate model together with GP prior VAEs. A GP prior VAE extends the standard VAE by conditioning the generative and inference model on auxiliary covariates, capturing complex correlations across samples with a GP. Our model incorporates the observed target quantity values as auxiliary covariates learning a structured latent space that is better suited for the GP-based BO surrogate model. It handles partially observed auxiliary covariates using a unifying probabilistic framework and can also incorporate additional auxiliary covariates that may be available in real-world applications. We demonstrate that our method improves upon existing latent space BO methods on simulated datasets as well as on commonly used benchmarks.

Applications · Computer Vision

Ye Li, Wenzhao Zheng, Xiaonan Huang, Kurt Keutzer

Vision-centric autonomous driving has demonstrated excellent performance with economical sensors. As the fundamental step, 3D perception aims to infer 3D information from 2D images based on 3D-2D projection. This makes driving perception models susceptible to sensor configuration (e.g., camera intrinsics and extrinsics) variations. However, generalizing across camera configurations is important for deploying autonomous driving models on different car models. In this paper, we present UniDrive, a novel framework for vision-centric autonomous driving to achieve universal perception across camera configurations. We deploy a set of unified virtual cameras and propose a ground-aware projection method to effectively transform the original images into these unified virtual views. We further propose a virtual configuration optimization method by minimizing the expected projection error between original cameras and virtual cameras. The proposed virtual camera projection can be applied to existing 3D perception methods as a plug-and-play module to mitigate the challenges posed by camera parameter variability, resulting in more adaptable and reliable driving perception models. To evaluate the effectiveness of our framework, we collect a dataset on CARLA by driving the same routes while only modifying the camera configurations. Experimental results demonstrate that our method trained on one specific camera configuration can generalize to varying configurations with minor performance degradation.

Deep Learning · Everything Else

Shuo Liu, An Zhang, Guoqing Hu, Hong Qian, Tat-Seng Chua

Recommender systems aim to predict personalized item rankings by modeling user preference distributions derived from historical behavior data. While diffusion models (DMs) have recently gained attention for their ability to model complex distributions, current DM-based recommenders typically rely on traditional objectives such as mean squared error (MSE) or standard recommendation objectives. These approaches are either suboptimal for personalized ranking tasks or fail to exploit the full generative potential of DMs. To address these limitations, we propose \textbf{PreferDiff}, an optimization objective tailored for DM-based recommenders. PreferDiff reformulates the traditional Bayesian Personalized Ranking (BPR) objective into a log-likelihood generative framework, enabling it to effectively capture user preferences by integrating multiple negative samples. To handle the intractability, we employ variational inference, minimizing the variational upper bound. Furthermore, we replace MSE with cosine error to improve alignment with recommendation tasks, and we balance generative learning and preference modeling to enhance the training stability of DMs. PreferDiff devises three appealing properties. First, it is the first personalized ranking loss designed specifically for DM-based recommenders. Second, it improves ranking performance and accelerates convergence by effectively addressing hard negatives. Third, we establish its theoretical connection to Direct Preference Optimization (DPO), demonstrating its potential to align user preferences within a generative modeling framework. Extensive experiments across six benchmarks validate PreferDiff's superior recommendation performance. Our codes are available at \url{https://github.com/lswhim/PreferDiff}.

Deep Learning · Large Language Models

Jiale Cheng, Xiao Liu, Cunxiang Wang, Xiaotao Gu, Yida Lu, Dan Zhang, Yuxiao Dong, Jie Tang, Hongning Wang, Minlie Huang

Instruction-following is a fundamental capability of language models, requiring the model to recognize even the most subtle requirements in the instructions and accurately reflect them in its output.Such an ability is well-suited for and often optimized by preference learning.However, existing methods often directly sample multiple independent responses from the model when creating preference pairs.Such practice can introduce content variations irrelevant to whether the instruction is precisely followed (e.g., different expressions about the same semantic), interfering with the goal of teaching models to recognize the key differences that lead to improved instruction following.In light of this, we introduce SPaR, a self-play framework integrating tree-search self-refinement to yield valid and comparable preference pairs free from distractions.By playing against itself, an LLM employs a tree-search strategy to refine its previous responses with respect to the instruction while minimizing unnecessary variations.Our experiments show that a LLaMA3-8B model, trained over three iterations guided by SPaR, surpasses GPT-4-Turbo on the IFEval benchmark without losing general capabilities. Furthermore, SPaR demonstrates promising scalability, greatly enhancing models like GLM-4-9B and LLaMA3-70B.We also identify how inference scaling in tree search would impact model performance.Our code and data are publicly available at https://github.com/thu-coai/SPaR.

Optimization · Sampling and Optimization

Sebastian Sanokowski, Wilhelm Berghammer, Haoyu Wang, Martin Ennemoser, Sepp Hochreiter, Sebastian Lehner

Learning to sample from complex unnormalized distributions over discrete domains emerged as a promising research direction with applications in statistical physics, variational inference, and combinatorial optimization. Recent work has demonstrated the potential of diffusion models in this domain. However, existing methods face limitations in memory scaling and thus the number of attainable diffusion steps since they require backpropagation through the entire generative process. To overcome these limitations we introduce two novel training methods for discrete diffusion samplers, one grounded in the policy gradient theorem and the other one leveraging Self-Normalized Neural Importance Sampling (SN-NIS). These methods yield memory-efficient training and achieve state-of-the-art results in unsupervised combinatorial optimization.Numerous scientific applications additionally require the ability of unbiased sampling. We introduce adaptations of SN-NIS and Neural Markov Chain Monte Carlo that enable for the first time the application of discrete diffusion models to this problem. We validate our methods on Ising model benchmarks and find that they outperform popular autoregressive approaches. Our work opens new avenues for applying diffusion models to a wide range of scientific applications in discrete domains that were hitherto restricted to exact likelihood models.

Reinforcement Learning · Batch/Offline

Prajwal Koirala, Zhanhong Jiang, Soumik Sarkar, Cody Fleming

In safe offline reinforcement learning, the objective is to develop a policy that maximizes cumulative rewards while strictly adhering to safety constraints, utilizing only offline data. Traditional methods often face difficulties in balancing these constraints, leading to either diminished performance or increased safety risks. We address these issues with a novel approach that begins by learning a conservatively safe policy through the use of Conditional Variational Autoencoders, which model the latent safety constraints. Subsequently, we frame this as a Constrained Reward-Return Maximization problem, wherein the policy aims to optimize rewards while complying with the inferred latent safety constraints. This is achieved by training an encoder with a reward-Advantage Weighted Regression objective within the latent constraint space. Our methodology is supported by theoretical analysis, including bounds on policy performance and sample complexity. Extensive empirical evaluation on benchmark datasets, including challenging autonomous driving scenarios, demonstrates that our approach not only maintains safety compliance but also excels in cumulative reward optimization, surpassing existing methods. Additional visualizations provide further insights into the effectiveness and underlying mechanisms of our approach.

Applications · Language, Speech and Dialog

Weiwei Lin, Chenhang HE

We propose a novel autoregressive modeling approach for speech synthesis, combining a variational autoencoder (VAE) with a multi-modal latent space and an autoregressive model that uses Gaussian Mixture Models (GMM) as the conditional probability distribution. Unlike previous methods that rely on residual vector quantization, our model leverages continuous speech representations from the VAE's latent space, greatly simplifying the training and inference pipelines. We also introduce a stochastic monotonic alignment mechanism to enforce strict monotonic alignments. Our approach significantly outperforms the state-of-the-art autoregressive model VALL-E in both subjective and objective evaluations, achieving these results with only 10.3\% of VALL-E's parameters. This demonstrates the potential of continuous speech language models as a more efficient alternative to existing quantization-based speech language models. Sample audio can be found at \url{https://tinyurl.com/gmm-lm-tts}.

Probabilistic Methods · Bayesian Models and Methods

Mengjing Wu, Junyu Xuan, Jie Lu

Traditional parameter-space posterior inference for Bayesian neural networks faces several challenges, such as the difficulty in specifying meaningful prior, the potential pathologies in deep models and the intractability for multi-modal posterior. To address these issues, functional variational inference (fVI) and functional Markov Chain Monte Carlo (fMCMC) are two recently emerged Bayesian inference schemes that perform posterior inference directly in function space by incorporating more informative functional priors. Similar to their parameter-space counterparts, fVI and fMCMC have their own strengths and weaknesses. For instance, fVI is computationally efficient but imposes strong distributional assumptions, while fMCMC is asymptotically exact but suffers from slow mixing in high dimensions. To inherit the complementary benefits of both schemes, this work proposes a novel hybrid inference method for functional posterior inference. Specifically, it combines fVI and fMCMC successively by an elaborate linking mechanism to form an alternating approximation process. We also provide theoretical justification for the soundness of such a hybrid inference through the lens of Wasserstein gradient flows in the function space. We evaluate our method on several benchmark tasks and observe improvements in both predictive accuracy and uncertainty quantification compared to parameter/function-space VI and MCMC.

Deep Learning · Large Language Models

Yantao Liu, Zijun Yao, Rui Min, Yixin Cao, Lei Hou, Juanzi Li

Reward models are critical in techniques like Reinforcement Learning from Human Feedback (RLHF) and Inference Scaling Laws, where they guide language model alignment and select optimal responses. Despite their importance, existing reward model benchmarks often evaluate models by asking them to distinguish between responses generated by models of varying power. However, this approach fails to assess reward models on subtle but critical content changes and variations in style, resulting in a low correlation with policy model performance.To this end, we introduce RM-Bench, a novel benchmark designed to evaluate reward models based on their sensitivity to subtle content differences and resistance to style biases. Extensive experiments demonstrate that RM-Bench strongly correlates with policy model performance, making it a reliable reference for selecting reward models to align language models effectively.We evaluate nearly 40 reward models on RM-Bench. Our results reveal that even state-of-the-art models achieve an average performance of only 46.6%, which falls short of random-level accuracy (50%) when faced with style bias interference.These findings highlight the significant room for improvement in current reward models.

Yantao Liu, Zijun Yao, Rui Min, Yixin Cao, Lei Hou, Juanzi Li

Reward models are critical in techniques like Reinforcement Learning from Human Feedback (RLHF) and Inference Scaling Laws, where they guide language model alignment and select optimal responses. Despite their importance, existing reward model benchmarks often evaluate models by asking them to distinguish between responses generated by models of varying power. However, this approach fails to assess reward models on subtle but critical content changes and variations in style, resulting in a low correlation with policy model performance.To this end, we introduce RM-Bench, a novel benchmark designed to evaluate reward models based on their sensitivity to subtle content differences and resistance to style biases. Extensive experiments demonstrate that RM-Bench strongly correlates with policy model performance, making it a reliable reference for selecting reward models to align language models effectively.We evaluate nearly 40 reward models on RM-Bench. Our results reveal that even state-of-the-art models achieve an average performance of only 46.6%, which falls short of random-level accuracy (50%) when faced with style bias interference.These findings highlight the significant room for improvement in current reward models.

Applications · Robotics

Junliang Chen, Huaiyuan Xu, Yi Wang, Lap-Pui Chau

Predicting variations in complex traffic environments is crucial for the safety of autonomous driving. Recent advancements in occupancy forecasting have enabled forecasting future 3D occupied status in driving environments by observing historical 2D images. However, high computational demands make occupancy forecasting less efficient during training and inference stages, hindering its feasibility for deployment on edge agents. In this paper, we propose a novel framework, \textit{i.e.}, OccProphet, to efficiently and effectively learn occupancy forecasting with significantly lower computational requirements while improving forecasting accuracy. OccProphet comprises three lightweight components: Observer, Forecaster, and Refiner. The Observer extracts spatio-temporal features from 3D multi-frame voxels using the proposed Efficient 4D Aggregation with Tripling-Attention Fusion, while the Forecaster and Refiner conditionally predict and refine future occupancy inferences. Experimental results on nuScenes, Lyft-Level5, and nuScenes-Occupancy datasets demonstrate that OccProphet is both training- and inference-friendly. OccProphet reduces 58\%$\sim$78\% of the computational cost with a 2.6$\times$ speedup compared with the state-of-the-art Cam4DOcc. Moreover, it achieves 4\%$\sim$18\% relatively higher forecasting accuracy. Code and models are publicly available at https://github.com/JLChen-C/OccProphet.

Applications · Genetics, Cell Biology, Health, etc

Ziwei Yang, Zheng Chen, XIN LIU, Rikuto Kotoge, Peng Chen, Yasuko Matsubara, Yasushi Sakurai, Jimeng Sun

Retrieving gene functional networks from knowledge databases presents a challenge due to the mismatch between disease networks and subtype-specific variations. Current solutions, including statistical and deep learning methods, often fail to effectively integrate gene interaction knowledge from databases or explicitly learn subtype-specific interactions. To address this mismatch, we propose GeSubNet, which learns a unified representation capable of predicting gene interactions while distinguishing between different disease subtypes. Graphs generated by such representations can be considered subtype-specific networks. GeSubNet is a multi-step representation learning framework with three modules: First, a deep generative model learns distinct disease subtypes from patient gene expression profiles. Second, a graph neural network captures representations of prior gene networks from knowledge databases, ensuring accurate physical gene interactions. Finally, we integrate these two representations using an inference loss that leverages graph generation capabilities, conditioned on the patient separation loss, to refine subtype-specific information in the learned representation. GeSubNet consistently outperforms traditional methods, with average improvements of 30.6%, 21.0%, 20.1%, and 56.6% across four graph evaluation metrics, averaged over four cancer datasets. Particularly, we conduct a biological simulation experiment to assess how the behavior of selected genes from over 11,000 candidates affects subtypes or patient distributions. The results show that the generated network has the potential to identify subtype-specific genes with an 83% likelihood of impacting patient distribution shifts.