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Social Aspects · Trustworthy Machine Learning

XINYUE HU, Zhibin Duan, Bo Chen, Mingyuan Zhou

Although deep neural networks have demonstrated significant success due to theirpowerful expressiveness, most models struggle to meet practical requirements foruncertainty estimation. Concurrently, the entangled nature of deep neural net-works leads to a multifaceted problem, where various localized explanation tech-niques reveal that multiple unrelated features influence the decisions, thereby un-dermining interpretability. To address these challenges, we develop a BayesianNonnegative Decision Layer (BNDL), which reformulates deep neural networksas a conditional Bayesian non-negative factor analysis. By leveraging stochasticlatent variables, the BNDL can model complex dependencies and provide robustuncertainty estimation. Moreover, the sparsity and non-negativity of the latentvariables encourage the model to learn disentangled representations and decisionlayers, thereby improving interpretability. We also offer theoretical guaranteesthat BNDL can achieve effective disentangled learning. In addition, we developeda corresponding variational inference method utilizing a Weibull variational in-ference network to approximate the posterior distribution of the latent variables.Our experimental results demonstrate that with enhanced disentanglement capa-bilities, BNDL not only improves the model’s accuracy but also provides reliableuncertainty estimation and improved interpretability.

Probabilistic Methods · Variational Inference

Hoang Phuc Hau Luu, Hanlin Yu, Bernardo Williams, Marcelo Hartmann, Arto Klami

Optimization in the Bures-Wasserstein space has been gaining popularity in the machine learning community since it draws connections between variational inference and Wasserstein gradient flows. The variational inference objective function of Kullback–Leibler divergence can be written as the sum of the negative entropy and the potential energy, making forward-backward Euler the method of choice. Notably, the backward step admits a closed-form solution in this case, facilitating the practicality of the scheme. However, the forward step is not exact since the Bures-Wasserstein gradient of the potential energy involves "intractable" expectations. Recent approaches propose using the Monte Carlo method -- in practice a single-sample estimator -- to approximate these terms, resulting in high variance and poor performance. We propose a novel variance-reduced estimator based on the principle of control variates. We theoretically show that this estimator has a smaller variance than the Monte-Carlo estimator in scenarios of interest. We also prove that variance reduction helps improve the optimization bounds of the current analysis. We demonstrate that the proposed estimator gains order-of-magnitude improvements over the previous Bures-Wasserstein methods.

Deep Learning · Generative Models and Autoencoders

Yulun Wu, Louis McConnell, Claudia Iriondo

Estimating an individual's potential outcomes under counterfactual treatments is a challenging task for traditional causal inference and supervised learning approaches when the outcome is high-dimensional (e.g. gene expressions, facial images) and covariates are relatively limited. In this case, to predict one's outcomes under counterfactual treatments, it is crucial to leverage individual information contained in the observed outcome in addition to the covariates. Prior works using variational inference in counterfactual generative modeling have been focusing on neural adaptations and model variants within the conditional variational autoencoder formulation, which we argue is fundamentally ill-suited to the notion of counterfactual in causal inference. In this work, we present a novel variational Bayesian causal inference framework and its theoretical backings to properly handle counterfactual generative modeling tasks, through which we are able to conduct counterfactual supervision end-to-end during training without any counterfactual samples, and encourage disentangled exogenous noise abduction that aids the correct identification of causal effect in counterfactual generations. In experiments, we demonstrate the advantage of our framework compared to state-of-the-art models in counterfactual generative modeling on multiple benchmarks.

Probabilistic Methods · Bayesian Models and Methods

Yuliang Xu, Jian Kang

In the analysis of brain functional MRI (fMRI) data using regression models, Bayesian methods are highly valued for their flexibility and ability to quantify uncertainty. However, these methods face computational challenges in high-dimensional settings typical of brain imaging, and the often pre-specified correlation structures may not accurately capture the true spatial relationships within the brain. To address these issues, we develop a general prior specifically designed for regression models with large-scale imaging data. We introduce the Soft-Thresholded Conditional AutoRegressive (ST-CAR) prior, which reduces instability to pre-fixed correlation structures and provides inclusion probabilities to account for the uncertainty in choosing active voxels in the brain. We apply the ST-CAR prior to scalar-on-image (SonI) and image-on-scalar (IonS) regression models—both critical in brain imaging studies—and develop efficient computational algorithms using variational inference (VI) and stochastic subsampling techniques. Simulation studies demonstrate that the ST-CAR prior outperforms existing methods in identifying active brain regions with complex correlation patterns, while our VI algorithms offer superior computational performance. We further validate our approach by applying the ST-CAR to working memory fMRI data from the Adolescent Brain Cognitive Development (ABCD) study, highlighting its effectiveness in practical brain imaging applications.

Applications · Genetics, Cell Biology, Health, etc

Tianyu Xie, David Harry Tyensoung Richman, Jiansi Gao, Frederick A Matsen, Cheng Zhang

Learning informative representations of phylogenetic tree structures is essential for analyzing evolutionary relationships. Classical distance-based methods have been widely used to project phylogenetic trees into Euclidean space, but they are often sensitive to the choice of distance metric and may lack sufficient resolution. In this paper, we introduce *phylogenetic variational autoencoders* (PhyloVAEs), an unsupervised learning framework designed for representation learning and generative modeling of tree topologies. Leveraging an efficient encoding mechanism inspired by autoregressive tree topology generation, we develop a deep latent-variable generative model that facilitates fast, parallelized topology generation. PhyloVAE combines this generative model with a collaborative inference model based on learnable topological features, allowing for high-resolution representations of phylogenetic tree samples. Extensive experiments demonstrate PhyloVAE's robust representation learning capabilities and fast generation of phylogenetic tree topologies.

Deep Learning · Large Language Models

Afra Amini, Tim Vieira, Elliott Ash, Ryan Cotterell

Best-of-N (BoN) is a popular and effective algorithm for aligning language models to human preferences. The algorithm works as follows: at inference time, N samples are drawn from the language model, and the sample with the highest reward, as judged by a reward model, is returned as the output. Despite its effectiveness, BoN is computationally expensive; it reduces sampling throughput by a factor of N. To make BoN more efficient at inference time, one strategy is to fine-tune the language model to mimic what BoN does during inference. To achieve this, we derive the distribution induced by the BoN algorithm. We then propose to fine-tune the language model to minimize backward KL divergence to the BoN distribution. Our approach is analogous to mean-field variational inference and, thus, we term it variational BoN (vBoN). To the extent this fine-tuning is successful and we end up with a good approximation, we have reduced the inference cost by a factor of N. Our experiments on controlled generation and summarization tasks show that BoN is the most effective alignment method, and our variational approximation to BoN achieves the closest performance to BoN and surpasses models fine-tuned using the standard KL-constrained RL objective. In the controlled generation task, vBoN appears more frequently on the Pareto frontier of reward and KL divergence compared to other alignment methods. In the summarization task, vBoN achieves high reward values across various sampling temperatures.

Optimization · Sampling and Optimization

Klas Wijk, Ricardo Vinuesa, Hossein Azizpour

Are score function estimators a viable approach to learning with $k$-subset sampling? Sampling $k$-subsets is a fundamental operation that is not amenable to differentiable parametrization, impeding gradient-based optimization. Previous work has favored approximate pathwise gradients or relaxed sampling, dismissing score function estimators because of their high variance. Inspired by the success of score function estimators in variational inference and reinforcement learning, we revisit them for $k$-subset sampling. We demonstrate how to efficiently compute the distribution's score function using a discrete Fourier transform and reduce the estimator's variance with control variates. The resulting estimator provides both $k$-hot samples and unbiased gradient estimates while being applicable to non-differentiable downstream models, unlike existing methods. We validate our approach experimentally and find that it produces results comparable to those of recent state-of-the-art pathwise gradient estimators across a range of tasks.

Probabilistic Methods · Gaussian Processes

Frida Viset, Frederiek Wesel, Arno Solin, Anton Kullberg

The Hilbert-space Gaussian process (HGP) approach offers a hyperparameter-independent basis function approximation for speeding up Gaussian process (GP) inference by projecting the GP onto $M$ basis functions. These properties result in a favorable data-independent $\mathcal{O}(M^3)$ computational complexity during hyperparameter optimization but require a dominating one-time precomputation of the precision matrix costing $\mathcal{O}(NM^2)$ operations. In this paper, we lower this dominating computational complexity to $\mathcal{O}(NM)$ with no additional approximations. We can do this because we realize that the precision matrix can be split into a sum of Hankel-Toeplitz matrices, each having $\mathcal{O}(M)$ unique entries. Based on this realization we propose computing only these unique entries at $\mathcal{O}(NM)$ costs. Further, we develop two theorems that prescribe sufficient conditions for the complexity reduction to hold generally for a wide range of other approximate GP models, such as the Variational Fourier features approach. The two theorems do this with no assumptions on the data and no additional approximations of the GP models themselves. Thus, our contribution provides a pure speed-up of several existing, widely used, GP approximations, without further approximations

Deep Learning · Large Language Models

Mutian He, Philip N. Garner

Architectures such as Linformer and Mamba have recently emerged as competitive linear time replacements for transformers. However, corresponding large pretrained models are often unavailable, especially in non-text domains. To remedy this, we present a Cross-Architecture Layerwise Distillation (CALD) approach that jointly converts a transformer model to a linear time substitute and fine-tunes it to a target task. We also compare several means to guide the fine-tuning to optimally retain the desired inference capability from the original model. The methods differ in their use of the target model and the trajectory of the parameters. In a series of empirical studies on language processing, language modeling, and speech processing, we show that CALD can effectively recover the result of the original model, and that the guiding strategy contributes to the result. Some reasons for the variation are suggested.

Miscellaneous Aspects of Machine Learning · Causality

Huiyang Yi, Yanyan He, Duxin Chen, Mingyu Kang, He Wang, Wenwu Yu

Causal discovery aims to learn causal relationships between variables from targeted data, making it a fundamental task in machine learning. However, causal discovery algorithms often rely on unverifiable causal assumptions, which are usually difficult to satisfy in real-world data, thereby limiting the broad application of causal discovery in practical scenarios. Inspired by these considerations, this work extensively benchmarks the empirical performance of various mainstream causal discovery algorithms, which assume i.i.d. data, under eight model assumption violations. Our experimental results show that differentiable causal discovery methods exhibit robustness under the metrics of Structural Hamming Distance and Structural Intervention Distance of the inferred graphs in commonly used challenging scenarios, except for scale variation. We also provide the theoretical explanations for the performance of differentiable causal discovery methods. Finally, our work aims to comprehensively benchmark the performance of recent differentiable causal discovery methods under model assumption violations, and provide the standard for reasonable evaluation of causal discovery, as well as to further promote its application in real-world scenarios.

Changmin Yu, Maneesh Sahani, Máté Lengyel

Gaussian Process Factor Analysis (GPFA) is a powerful latent variable model for extracting low-dimensional manifolds underlying population neural activities. However, one limitation of standard GPFA models is that the number of latent factors needs to be pre-specified or selected through heuristic-based processes, and that all factors contribute at all times. We propose the infinite GPFA model, a fully Bayesian non-parametric extension of the classical GPFA by incorporating an Indian Buffet Process (IBP) prior over the factor loading process, such that it is possible to infer a potentially infinite set of latent factors, and the identity of those factors that contribute to neural firings in a compositional manner at \textit{each} time point. Learning and inference in the infinite GPFA model is performed through variational expectation-maximisation, and we additionally propose scalable extensions based on sparse variational Gaussian Process methods. We empirically demonstrate that the infinite GPFA model correctly infers dynamically changing activations of latent factors on a synthetic dataset. By fitting the infinite GPFA model to population activities of hippocampal place cells during spatial tasks with alternating random foraging and spatial memory phases, we identify novel non-trivial and behaviourally meaningful dynamics in the neural encoding process.

Deep Learning · Generative Models and Autoencoders

Haiyu Wu, Jaskirat Singh, Sicong Tian, Liang Zheng, Kevin Bowyer

This paper studies how to synthesize face images of non-existent persons, to create a dataset that allows effective training of face recognition (FR) models. Besides generating realistic face images, two other important goals are: 1) the ability to generate a large number of distinct identities (inter-class separation), and 2) a proper variation in appearance of the images for each identity (intra-class variation).However, existing works 1) are typically limited in how many well-separated identities can be generated and 2) either neglect or use an external model for attribute augmentation. We propose Vec2Face, a holistic model that uses only a sampled vector as input and can flexibly generate and control the identity of face images and their attributes. Composed of a feature masked autoencoder and an image decoder, Vec2Face is supervised by face image reconstruction and can be conveniently used in inference. Using vectors with low similarity among themselves as inputs, Vec2Face generates well-separated identities. Randomly perturbing an input identity vector within a small range allows Vec2Face to generate faces of the same identity with proper variation in face attributes. It is also possible to generate images with designated attributes by adjusting vector values with a gradient descent method. Vec2Face has efficiently synthesized as many as 300K identities, whereas 60K is the largest number of identities created in the previous works. As for performance, FR models trained with the generated HSFace datasets, from 10k to 300k identities, achieve state-of-the-art accuracy, from 92\% to 93.52\%, on five real-world test sets (\emph{i.e.}, LFW, CFP-FP, AgeDB-30, CALFW, and CPLFW). For the first time, the FR model trained using our synthetic training set achieves higher accuracy than that trained using a same-scale training set of real face images on the CALFW, IJBB, and IJBC test sets.

Deep Learning · Large Language Models

Zhuowei Li, Zihao Xu, Ligong Han, Yunhe Gao, Song Wen, Di Liu, Hao Wang, Dimitris Metaxas

In-context Learning (ICL) empowers large language models (LLMs) to swiftly adapt to unseen tasks at inference-time by prefixing a few demonstration examples before queries. Despite its versatility, ICL incurs substantial computational and memory overheads compared to zero-shot learning and is sensitive to the selection and order of demonstration examples. In this work, we introduce \textbf{Implicit In-context Learning} (I2CL), an innovative paradigm that reduces the inference cost of ICL to that of zero-shot learning with minimal information loss. I2CL operates by first generating a condensed vector representation, namely a context vector, extracted from the demonstration examples. It then conducts an inference-time intervention through injecting a linear combination of the context vector and query activations back into the model’s residual streams. Empirical evaluation on nine real-world tasks across three model architectures demonstrates that I2CL achieves few-shot level performance at zero-shot inference cost, and it exhibits robustness against variations in demonstration examples. Furthermore, I2CL facilitates a novel representation of ``task-ids'', enhancing task similarity detection and fostering effective transfer learning. We also perform a comprehensive analysis and ablation study on I2CL, offering deeper insights into its internal mechanisms. Code is available at https://github.com/LzVv123456/I2CL.

Applications · Computer Vision

Zhengyao Lyu, Chenyang Si, Junhao Song, Zhenyu Yang, Yu Qiao, Ziwei Liu, Kwan-Yee K Wong

In this paper, we present \textbf{\textit{FasterCache}}, a novel training-free strategy designed to accelerate the inference of video diffusion models with high-quality generation. By analyzing existing cache-based methods, we observe that \textit{directly reusing adjacent-step features degrades video quality due to the loss of subtle variations}. We further perform a pioneering investigation of the acceleration potential of classifier-free guidance (CFG) and reveal significant redundancy between conditional and unconditional features within the same timestep. Capitalizing on these observations, we introduce FasterCache to substantially accelerate diffusion-based video generation. Our key contributions include a dynamic feature reuse strategy that preserves both feature distinction and temporal continuity, and CFG-Cache which optimizes the reuse of conditional and unconditional outputs to further enhance inference speed without compromising video quality. We empirically evaluate FasterCache on recent video diffusion models. Experimental results show that FasterCache can significantly accelerate video generation (\eg 1.67$\times$ speedup on Vchitect-2.0) while keeping video quality comparable to the baseline, and consistently outperform existing methods in both inference speed and video quality. \textit{Our code will be made public upon publication.}

Deep Learning · Generative Models and Autoencoders

Shivam Gupta, Linda Cai, Sitan Chen

Sampling algorithms play an important role in controlling the quality and runtime of diffusion model inference. In recent years, a number of works (Chen et al., 2023c;b; Benton et al., 2023; Lee et al., 2022) have analyzed algorithms for diffusion sampling with provable guarantees; these works show that for essentially any data distribution, one can approximately sample in polynomial time given a sufficiently accurate estimate of its score functions at different noise levels. In this work, we propose a new scheme inspired by Shen and Lee's randomized midpoint method for log-concave sampling (Shen & Lee, 2019). We prove that this approach achieves the best known dimension dependence for sampling from arbitrary smooth distributions in total variation distance ($\widetilde O(d^{5/12})$ compared to $\widetilde O(\sqrt{d})$ from prior work). We also show that our algorithm can be parallelized to run in only $\widetilde O(\log^2 d)$ parallel rounds, constituting the first provable guarantees for parallel sampling with diffusion models. As a byproduct of our methods, for the well-studied problem of log-concave sampling in total variation distance, we give an algorithm and simple analysis achieving dimension dependence $\widetilde O(d^{5/12})$ compared to $\widetilde O(\sqrt{d})$ from prior work.

Reinforcement Learning · Everything Else

Alonso Granados, Mohammadreza Ebrahimi, Jason Pacheco

Risk-sensitive reinforcement learning (RL) with an entropic risk measure typically requires knowledge of the transition kernel or performs unstable updates w.r.t. exponential Bellman equations. As a consequence, algorithms that optimize this objective have been restricted to tabular or low-dimensional continuous environments. In this work we leverage the connection between the entropic risk measure and the RL-as-inference framework to develop a risk-sensitive variational actor-critic algorithm (rsVAC). Our work extends the variational framework to incorporate stochastic rewards and proposes a variational model-based actor-critic approach that modulates policy risk via a risk parameter. We consider, both, the risk-seeking and risk-averse regimes and present rsVAC learning variants for each setting. Our experiments demonstrate that this approach produces risk-sensitive policies and yields improvements in both tabular and risk-aware variants of complex continuous control tasks in MuJoCo.

Probabilistic Methods · Variational Inference

Caleb Dahlke, Jason Pacheco

Mutual Information (MI) is a fundamental measure of dependence between random variables, but its practical application is limited because it is difficult to calculate in many circumstances. Variational methods offer one approach by introducing an approximate distribution to create various bounds on MI, which in turn is an easier optimization problem to solve. In practice, the variational distribution chosen is often a Gaussian, which is convenient but lacks flexibility in modeling complicated distributions. In this paper, we introduce new classes of variational estimators based on Normalizing Flows that extend the previous Gaussian-based variational estimators. Our new estimators maintain many of the same theoretical guarantees while simultaneously enhancing the expressivity of the variational distribution. We experimentally verify that our new methods are effective on large MI problems where discriminative-based estimators, such as MINE and InfoNCE, are fundamentally limited. Furthermore, we compare against a diverse set of benchmarking tests to show that the flow-based estimators often perform as well, if not better, than the discriminative-based counterparts. Finally, we demonstrate how these estimators can be effectively utilized in the Bayesian Optimal Experimental Design setting for online sequential decision making.

Deep Learning · Generative Models and Autoencoders

Zongyi Li, Shujie HU, Shujie LIU, Long Zhou, Jeongsoo Choi, Lingwei Meng, Xun Guo, Jinyu Li, Hefei Ling, Furu Wei

Text-to-video (T2V) models have recently undergone rapid and substantial advancements. Nevertheless, due to limitations in data and computational resources, achieving efficient generation of long videos with rich motion dynamics remains a significant challenge. To generate high-quality, dynamic, and temporally consistent long videos, this paper presents ARLON, a novel framework that boosts diffusion Transformers with autoregressive (\textbf{AR}) models for long (\textbf{LON}) video generation, by integrating the coarse spatial and long-range temporal information provided by the AR model to guide the DiT model effectively.Specifically, ARLON incorporates several key innovations: 1) A latent Vector Quantized Variational Autoencoder (VQ-VAE) compresses the input latent space of the DiT model into compact and highly quantized visual tokens, bridging the AR and DiT models and balancing the learning complexity and information density;2) An adaptive norm-based semantic injection module integrates the coarse discrete visual units from the AR model into the DiT model, ensuring effective guidance during video generation; 3) To enhance the tolerance capability of noise introduced from the AR inference, the DiT model is trained with coarser visual latent tokens incorporated with an uncertainty sampling module. Experimental results demonstrate that ARLON significantly outperforms the baseline OpenSora-V1.2 on eight out of eleven metrics selected from VBench, with notable improvements in dynamic degree and aesthetic quality, while delivering competitive results on the remaining three and simultaneously accelerating the generation process. In addition, ARLON achieves state-of-the-art performance in long video generation, outperforming other open-source models in this domain. Detailed analyses of the improvements in inference efficiency are presented, alongside a practical application that demonstrates the generation of long videos using progressive text prompts. Project page: \url{http://aka.ms/arlon}.

Deep Learning · Large Language Models

Kevin Li, Sachin Goyal, João D Semedo, Zico Kolter

Vision Language Models (VLMs) have demonstrated strong capabilities across various visual understanding and reasoning tasks, driven by incorporating image representations into the token inputs of Large Language Models (LLMs). However, their real-world deployment is often constrained by high latency during inference due to the substantial compute required by the LLM to process the large number of input tokens, predominantly arising from the image. To reduce inference costs, one can either downsize the LLM or reduce the number of input tokens needed to represent the image, the latter of which has been the focus of many recent efforts around token compression. However, it is unclear what the optimal trade-off is given a fixed inference budget. We first characterize this optimal trade-off between the number of visual tokens and LLM parameters by establishing scaling laws that capture variations in performance with these two factors. Our results reveal a surprising trend: for visual reasoning tasks, the inference-optimal behavior in VLMs is achieved by using the largest LLM that fits within the inference budget while minimizing visual token count - often to a single token. While the token reduction literature has mainly focused on maintaining base model performance by modestly reducing the token count (e.g., $5-10\times$), our results indicate that the compute-optimal inference regime requires operating under even higher token compression ratios. Based on these insights, we take the first steps toward designing token compression algorithms tailored for high-compression settings, utilizing prompt-based compression of tokens. Our work underscores the performance and efficiency benefits of operating in low visual token regimes and the importance of developing tailored token reduction algorithms for such conditions.

Zeyu Huang, Honghao Xu, Haibin Huang, Chongyang Ma, Hui Huang 0004, Ruizhen Hu

In this paper, we introduce a new method for the task of interaction transfer. Given an example interaction between a source object and an agent, our method can automatically infer both surface and spatial relationships for the agent and target objects within the same category, yielding more accurate and valid transfers. Specifically, our method characterizes the example interaction using a combined spatial and surface representation. We correspond the agent points and object points related to the representation to the target object space using a learned spatial and surface correspondence field, which represents objects as deformed and rotated signed distance fields. With the corresponded points, an optimization is performed under the constraints of our spatial and surface interaction representation and additional regularization. Experiments conducted on human-chair and hand-mug interaction transfer tasks show that our approach can handle larger geometry and topology variations between source and target shapes, significantly outperforming state-of-the-art methods.