arXiv subjects

Stephan Mandt

Publications and source records attributed to Stephan Mandt.

At least 55 records · Page 3Linked to original sources

arXiv2024

Advancing Thermodynamic Group-Contribution Methods by Machine Learning: UNIFAC 2.0

Accurate prediction of thermodynamic properties is pivotal in chemical engineering for optimizing process efficiency and sustainability. Physical group-contribution (GC) methods are widely employed for this purpose but suffer from historically grown, incomplete parameterizations, limiting their applicability and accuracy. In this work, we overcome these limitations by combining GC with matrix completion methods (MCM) from machine learning. We use the novel approach to predict a complete set of pair-interaction parameters for the most successful GC method: UNIFAC, the workhorse for predicting activity coefficients in liquid mixtures. The resulting new method, UNIFAC 2.0, is trained and validated on more than 224,000 experimental data points, showcasing significantly enhanced prediction accuracy (e.g., nearly halving the mean squared error) and increased scope by eliminating gaps in the original model's parameter table. Moreover, the generic nature of the approach facilitates updating the method with new data or tailoring it to specific applications.

physics.chem-ph↗

arXiv2024

HANNA: Hard-constraint Neural Network for Consistent Activity Coefficient Prediction

We present the first hard-constraint neural network for predicting activity coefficients (HANNA), a thermodynamic mixture property that is the basis for many applications in science and engineering. Unlike traditional neural networks, which ignore physical laws and result in inconsistent predictions, our model is designed to strictly adhere to all thermodynamic consistency criteria. By leveraging deep-set neural networks, HANNA maintains symmetry under the permutation of the components. Furthermore, by hard-coding physical constraints in the network architecture, we ensure consistency with the Gibbs-Duhem equation and in modeling the pure components. The model was trained and evaluated on 317,421 data points for activity coefficients in binary mixtures from the Dortmund Data Bank, achieving significantly higher prediction accuracies than the current state-of-the-art model UNIFAC. Moreover, HANNA only requires the SMILES of the components as input, making it applicable to any binary mixture of interest. HANNA is fully open-source and available for free use.

cs.LG↗

arXiv2024

ClimSim-Online: A Large Multi-scale Dataset and Framework for Hybrid ML-physics Climate Emulation

Modern climate projections lack adequate spatial and temporal resolution due to computational constraints, leading to inaccuracies in representing critical processes like thunderstorms that occur on the sub-resolution scale. Hybrid methods combining physics with machine learning (ML) offer faster, higher fidelity climate simulations by outsourcing compute-hungry, high-resolution simulations to ML emulators. However, these hybrid ML-physics simulations require domain-specific data and workflows that have been inaccessible to many ML experts. As an extension of the ClimSim dataset (Yu et al., 2024), we present ClimSim-Online, which also includes an end-to-end workflow for developing hybrid ML-physics simulators. The ClimSim dataset includes 5.7 billion pairs of multivariate input/output vectors, capturing the influence of high-resolution, high-fidelity physics on a host climate simulator's macro-scale state. The dataset is global and spans ten years at a high sampling frequency. We provide a cross-platform, containerized pipeline to integrate ML models into operational climate simulators for hybrid testing. We also implement various ML baselines, alongside a hybrid baseline simulator, to highlight the ML challenges of building stable, skillful emulators. The data (https://huggingface.co/datasets/LEAP/ClimSim_high-res) and code (https://leap-stc.github.io/ClimSim and https://github.com/leap-stc/climsim-online) are publicly released to support the development of hybrid ML-physics and high-fidelity climate simulations.

cs.LG↗

arXiv2024

Anomaly Detection of Tabular Data Using LLMs

Large language models (LLMs) have shown their potential in long-context understanding and mathematical reasoning. In this paper, we study the problem of using LLMs to detect tabular anomalies and show that pre-trained LLMs are zero-shot batch-level anomaly detectors. That is, without extra distribution-specific model fitting, they can discover hidden outliers in a batch of data, demonstrating their ability to identify low-density data regions. For LLMs that are not well aligned with anomaly detection and frequently output factual errors, we apply simple yet effective data-generating processes to simulate synthetic batch-level anomaly detection datasets and propose an end-to-end fine-tuning strategy to bring out the potential of LLMs in detecting real anomalies. Experiments on a large anomaly detection benchmark (ODDS) showcase i) GPT-4 has on-par performance with the state-of-the-art transductive learning-based anomaly detection methods and ii) the efficacy of our synthetic dataset and fine-tuning strategy in aligning LLMs to this task.

cs.LG↗

arXiv2024

Precipitation Downscaling with Spatiotemporal Video Diffusion

In climate science and meteorology, high-resolution local precipitation (rain and snowfall) predictions are limited by the computational costs of simulation-based methods. Statistical downscaling, or super-resolution, is a common workaround where a low-resolution prediction is improved using statistical approaches. Unlike traditional computer vision tasks, weather and climate applications require capturing the accurate conditional distribution of high-resolution given low-resolution patterns to assure reliable ensemble averages and unbiased estimates of extreme events, such as heavy rain. This work extends recent video diffusion models to precipitation super-resolution, employing a deterministic downscaler followed by a temporally-conditioned diffusion model to capture noise characteristics and high-frequency patterns. We test our approach on FV3GFS output, an established large-scale global atmosphere model, and compare it against six state-of-the-art baselines. Our analysis, capturing CRPS, MSE, precipitation distributions, and qualitative aspects using California and the Himalayas as examples, establishes our method as a new standard for data-driven precipitation downscaling.

cs.CV↗

arXiv2024

Neural NeRF Compression

Neural Radiance Fields (NeRFs) have emerged as powerful tools for capturing detailed 3D scenes through continuous volumetric representations. Recent NeRFs utilize feature grids to improve rendering quality and speed; however, these representations introduce significant storage overhead. This paper presents a novel method for efficiently compressing a grid-based NeRF model, addressing the storage overhead concern. Our approach is based on the non-linear transform coding paradigm, employing neural compression for compressing the model's feature grids. Due to the lack of training data involving many i.i.d scenes, we design an encoder-free, end-to-end optimized approach for individual scenes, using lightweight decoders. To leverage the spatial inhomogeneity of the latent feature grids, we introduce an importance-weighted rate-distortion objective and a sparse entropy model employing a masking mechanism. Our experimental results validate that our proposed method surpasses existing works in terms of grid-based NeRF compression efficacy and reconstruction quality.

cs.CV↗

arXiv2024

Preserving Identity with Variational Score for General-purpose 3D Editing

We present Piva (Preserving Identity with Variational Score Distillation), a novel optimization-based method for editing images and 3D models based on diffusion models. Specifically, our approach is inspired by the recently proposed method for 2D image editing - Delta Denoising Score (DDS). We pinpoint the limitations in DDS for 2D and 3D editing, which causes detail loss and over-saturation. To address this, we propose an additional score distillation term that enforces identity preservation. This results in a more stable editing process, gradually optimizing NeRF models to match target prompts while retaining crucial input characteristics. We demonstrate the effectiveness of our approach in zero-shot image and neural field editing. Our method successfully alters visual attributes, adds both subtle and substantial structural elements, translates shapes, and achieves competitive results on standard 2D and 3D editing benchmarks. Additionally, our method imposes no constraints like masking or pre-training, making it compatible with a wide range of pre-trained diffusion models. This allows for versatile editing without needing neural field-to-mesh conversion, offering a more user-friendly experience.

cs.CV↗

arXiv2024

Early-Exit Neural Networks with Nested Prediction Sets

Early-exit neural networks (EENNs) enable adaptive and efficient inference by providing predictions at multiple stages during the forward pass. In safety-critical applications, these predictions are meaningful only when accompanied by reliable uncertainty estimates. A popular method for quantifying the uncertainty of predictive models is the use of prediction sets. However, we demonstrate that standard techniques such as conformal prediction and Bayesian credible sets are not suitable for EENNs. They tend to generate non-nested sets across exits, meaning that labels deemed improbable at one exit may reappear in the prediction set of a subsequent exit. To address this issue, we investigate anytime-valid confidence sequences (AVCSs), an extension of traditional confidence intervals tailored for data-streaming scenarios. These sequences are inherently nested and thus well-suited for an EENN's sequential predictions. We explore the theoretical and practical challenges of using AVCSs in EENNs and show that they indeed yield nested sets across exits. Thus our work presents a promising approach towards fast, yet still safe, predictive modeling

cs.LG↗

arXiv2024

Understanding Pathologies of Deep Heteroskedastic Regression

Deep, overparameterized regression models are notorious for their tendency to overfit. This problem is exacerbated in heteroskedastic models, which predict both mean and residual noise for each data point. At one extreme, these models fit all training data perfectly, eliminating residual noise entirely; at the other, they overfit the residual noise while predicting a constant, uninformative mean. We observe a lack of middle ground, suggesting a phase transition dependent on model regularization strength. Empirical verification supports this conjecture by fitting numerous models with varying mean and variance regularization. To explain the transition, we develop a theoretical framework based on a statistical field theory, yielding qualitative agreement with experiments. As a practical consequence, our analysis simplifies hyperparameter tuning from a two-dimensional to a one-dimensional search, substantially reducing the computational burden. Experiments on diverse datasets, including UCI datasets and the large-scale ClimSim climate dataset, demonstrate significantly improved performance in various calibration tasks.

stat.ML↗

arXiv2024

Towards Fast Stochastic Sampling in Diffusion Generative Models

Diffusion models suffer from slow sample generation at inference time. Despite recent efforts, improving the sampling efficiency of stochastic samplers for diffusion models remains a promising direction. We propose Splitting Integrators for fast stochastic sampling in pre-trained diffusion models in augmented spaces. Commonly used in molecular dynamics, splitting-based integrators attempt to improve sampling efficiency by cleverly alternating between numerical updates involving the data, auxiliary, or noise variables. However, we show that a naive application of splitting integrators is sub-optimal for fast sampling. Consequently, we propose several principled modifications to naive splitting samplers for improving sampling efficiency and denote the resulting samplers as Reduced Splitting Integrators. In the context of Phase Space Langevin Diffusion (PSLD) [Pandey \& Mandt, 2023] on CIFAR-10, our stochastic sampler achieves an FID score of 2.36 in only 100 network function evaluations (NFE) as compared to 2.63 for the best baselines.

cs.LG↗

arXiv2024

Lossy Image Compression with Conditional Diffusion Models

This paper outlines an end-to-end optimized lossy image compression framework using diffusion generative models. The approach relies on the transform coding paradigm, where an image is mapped into a latent space for entropy coding and, from there, mapped back to the data space for reconstruction. In contrast to VAE-based neural compression, where the (mean) decoder is a deterministic neural network, our decoder is a conditional diffusion model. Our approach thus introduces an additional ``content'' latent variable on which the reverse diffusion process is conditioned and uses this variable to store information about the image. The remaining ``texture'' variables characterizing the diffusion process are synthesized at decoding time. We show that the model's performance can be tuned toward perceptual metrics of interest. Our extensive experiments involving multiple datasets and image quality assessment metrics show that our approach yields stronger reported FID scores than the GAN-based model, while also yielding competitive performance with VAE-based models in several distortion metrics. Furthermore, training the diffusion with $\mathcal{X}$-parameterization enables high-quality reconstructions in only a handful of decoding steps, greatly affecting the model's practicality. Our code is available at: \url{https://github.com/buggyyang/CDC_compression}

eess.IV↗

arXiv2023

Hierarchical Autoregressive Modeling for Neural Video Compression

Recent work by Marino et al. (2020) showed improved performance in sequential density estimation by combining masked autoregressive flows with hierarchical latent variable models. We draw a connection between such autoregressive generative models and the task of lossy video compression. Specifically, we view recent neural video compression methods (Lu et al., 2019; Yang et al., 2020b; Agustssonet al., 2020) as instances of a generalized stochastic temporal autoregressive transform, and propose avenues for enhancement based on this insight. Comprehensive evaluations on large-scale video data show improved rate-distortion performance over both state-of-the-art neural and conventional video compression methods.

eess.IV↗

arXiv2023

Comparing Storm Resolving Models and Climates via Unsupervised Machine Learning

Global Storm-Resolving Models (GSRMs) have gained widespread interest because of the unprecedented detail with which they resolve the global climate. However, it remains difficult to quantify objective differences in how GSRMs resolve complex atmospheric formations. This lack of comprehensive tools for comparing model similarities is a problem in many disparate fields that involve simulation tools for complex data. To address this challenge we develop methods to estimate distributional distances based on both nonlinear dimensionality reduction and vector quantization. Our approach automatically learns physically meaningful notions of similarity from low-dimensional latent data representations that the different models produce. This enables an intercomparison of nine GSRMs based on their high-dimensional simulation data (2D vertical velocity snapshots) and reveals that only six are similar in their representation of atmospheric dynamics. Furthermore, we uncover signatures of the convective response to global warming in a fully unsupervised way. Our study provides a path toward evaluating future high-resolution simulation data more objectively.

physics.ao-ph↗

arXiv2023

Understanding Extreme Precipitation Changes through Unsupervised Machine Learning

Despite the importance of quantifying how the spatial patterns of extreme precipitation will change with warming, we lack tools to objectively analyze the storm-scale outputs of modern climate models. To address this gap, we develop an unsupervised machine learning framework to quantify how storm dynamics affect changes in precipitation extremes, without sacrificing spatial information. For the upper precipitation quantiles (above the 80th percentile), we find that the spatial patterns of extreme precipitation changes are dominated by spatial shifts in storm dynamical regimes rather than changes in how these storm regimes produce precipitation. Our study shows how unsupervised machine learning, paired with domain knowledge, may allow us to better understand the physics of the atmosphere and anticipate the changes associated with a warming world.

physics.ao-ph↗

arXiv2023

Computationally-Efficient Neural Image Compression with Shallow Decoders

Neural image compression methods have seen increasingly strong performance in recent years. However, they suffer orders of magnitude higher computational complexity compared to traditional codecs, which hinders their real-world deployment. This paper takes a step forward towards closing this gap in decoding complexity by using a shallow or even linear decoding transform resembling that of JPEG. To compensate for the resulting drop in compression performance, we exploit the often asymmetrical computation budget between encoding and decoding, by adopting more powerful encoder networks and iterative encoding. We theoretically formalize the intuition behind, and our experimental results establish a new frontier in the trade-off between rate-distortion and decoding complexity for neural image compression. Specifically, we achieve rate-distortion performance competitive with the established mean-scale hyperprior architecture of Minnen et al. (2018) at less than 50K decoding FLOPs/pixel, reducing the baseline's overall decoding complexity by 80%, or over 90% for the synthesis transform alone. Our code can be found at https://github.com/mandt-lab/shallow-ntc.

eess.IV↗

arXiv2023

Zero-Shot Anomaly Detection via Batch Normalization

Anomaly detection (AD) plays a crucial role in many safety-critical application domains. The challenge of adapting an anomaly detector to drift in the normal data distribution, especially when no training data is available for the "new normal," has led to the development of zero-shot AD techniques. In this paper, we propose a simple yet effective method called Adaptive Centered Representations (ACR) for zero-shot batch-level AD. Our approach trains off-the-shelf deep anomaly detectors (such as deep SVDD) to adapt to a set of inter-related training data distributions in combination with batch normalization, enabling automatic zero-shot generalization for unseen AD tasks. This simple recipe, batch normalization plus meta-training, is a highly effective and versatile tool. Our theoretical results guarantee the zero-shot generalization for unseen AD tasks; our empirical results demonstrate the first zero-shot AD results for tabular data and outperform existing methods in zero-shot anomaly detection and segmentation on image data from specialized domains. Code is at https://github.com/aodongli/zero-shot-ad-via-batch-norm

cs.LG↗

arXiv2023

Understanding and Visualizing Droplet Distributions in Simulations of Shallow Clouds

Thorough analysis of local droplet-level interactions is crucial to better understand the microphysical processes in clouds and their effect on the global climate. High-accuracy simulations of relevant droplet size distributions from Large Eddy Simulations (LES) of bin microphysics challenge current analysis techniques due to their high dimensionality involving three spatial dimensions, time, and a continuous range of droplet sizes. Utilizing the compact latent representations from Variational Autoencoders (VAEs), we produce novel and intuitive visualizations for the organization of droplet sizes and their evolution over time beyond what is possible with clustering techniques. This greatly improves interpretation and allows us to examine aerosol-cloud interactions by contrasting simulations with different aerosol concentrations. We find that the evolution of the droplet spectrum is similar across aerosol levels but occurs at different paces. This similarity suggests that precipitation initiation processes are alike despite variations in onset times.

cs.LG↗

arXiv2023

Estimating the Rate-Distortion Function by Wasserstein Gradient Descent

In the theory of lossy compression, the rate-distortion (R-D) function $R(D)$ describes how much a data source can be compressed (in bit-rate) at any given level of fidelity (distortion). Obtaining $R(D)$ for a given data source establishes the fundamental performance limit for all compression algorithms. We propose a new method to estimate $R(D)$ from the perspective of optimal transport. Unlike the classic Blahut--Arimoto algorithm which fixes the support of the reproduction distribution in advance, our Wasserstein gradient descent algorithm learns the support of the optimal reproduction distribution by moving particles. We prove its local convergence and analyze the sample complexity of our R-D estimator based on a connection to entropic optimal transport. Experimentally, we obtain comparable or tighter bounds than state-of-the-art neural network methods on low-rate sources while requiring considerably less tuning and computation effort. We also highlight a connection to maximum-likelihood deconvolution and introduce a new class of sources that can be used as test cases with known solutions to the R-D problem.

cs.IT↗