Dan Lu

Shuaiwen Leon Song, Bonnie Kruft, Minjia Zhang et al. · microsoft-research

In the upcoming decade, deep learning may revolutionize the natural sciences, enhancing our capacity to model and predict natural occurrences. This could herald a new era of scientific exploration, bringing significant advancements across sectors from drug development to renewable energy. To answer this call, we present DeepSpeed4Science initiative (deepspeed4science.ai) which aims to build unique capabilities through AI system technology innovations to help domain experts to unlock today's biggest science mysteries. By leveraging DeepSpeed's current technology pillars (training, inference and compression) as base technology enablers, DeepSpeed4Science will create a new set of AI system technologies tailored for accelerating scientific discoveries by addressing their unique complexity beyond the common technical approaches used for accelerating generic large language models (LLMs). In this paper, we showcase the early progress we made with DeepSpeed4Science in addressing two of the critical system challenges in structural biology research.

Steven Goldenberg, Malachi Schram, Kishansingh Rajput et al.

Providing accurate uncertainty estimations is essential for producing reliable machine learning models, especially in safety-critical applications such as accelerator systems. Gaussian process models are generally regarded as the gold standard method for this task, but they can struggle with large, high-dimensional datasets. Combining deep neural networks with Gaussian process approximation techniques have shown promising results, but dimensionality reduction through standard deep neural network layers is not guaranteed to maintain the distance information necessary for Gaussian process models. We build on previous work by comparing the use of the singular value decomposition against a spectral-normalized dense layer as a feature extractor for a deep neural Gaussian process approximation model and apply it to a capacitance prediction problem for the High Voltage Converter Modulators in the Oak Ridge Spallation Neutron Source. Our model shows improved distance preservation and predicts in-distribution capacitance values with less than 1% error.

Yasir Alanazi, Malachi Schram, Kishansingh Rajput et al.

We present a multi-module framework based on Conditional Variational Autoencoder (CVAE) to detect anomalies in the power signals coming from multiple High Voltage Converter Modulators (HVCMs). We condition the model with the specific modulator type to capture different representations of the normal waveforms and to improve the sensitivity of the model to identify a specific type of fault when we have limited samples for a given module type. We studied several neural network (NN) architectures for our CVAE model and evaluated the model performance by looking at their loss landscape for stability and generalization. Our results for the Spallation Neutron Source (SNS) experimental data show that the trained model generalizes well to detecting multiple fault types for several HVCM module types. The results of this study can be used to improve the HVCM reliability and overall SNS uptime

Yingnan Zhao, Xinmiao Wang, Dewei Wang et al.

Humanoid robots are promising to learn a diverse set of human-like locomotion behaviors, including standing up, walking, running, and jumping. However, existing methods predominantly require training independent policies for each skill, yielding behavior-specific controllers that exhibit limited generalization and brittle performance when deployed on irregular terrains and in diverse situations. To address this challenge, we propose Adaptive Humanoid Control (AHC) that adopts a two-stage framework to learn an adaptive humanoid locomotion controller across different skills and terrains. Specifically, we first train several primary locomotion policies and perform a multi-behavior distillation process to obtain a basic multi-behavior controller, facilitating adaptive behavior switching based on the environment. Then, we perform reinforced fine-tuning by collecting online feedback in performing adaptive behaviors on more diverse terrains, enhancing terrain adaptability for the controller. We conduct experiments in both simulation and real-world experiments in Unitree G1 robots. The results show that our method exhibits strong adaptability across various situations and terrains. Project website: https://ahc-humanoid.github.io.

Pengfei Hu, Ming Fan, Xiaoxue Han et al.

Reservoir inflow prediction is crucial for water resource management, yet existing approaches mainly focus on single-reservoir models that ignore spatial dependencies among interconnected reservoirs. We introduce AdaTrip as an adaptive, time-varying graph learning framework for multi-reservoir inflow forecasting. AdaTrip constructs dynamic graphs where reservoirs are nodes with directed edges reflecting hydrological connections, employing attention mechanisms to automatically identify crucial spatial and temporal dependencies. Evaluation on thirty reservoirs in the Upper Colorado River Basin demonstrates superiority over existing baselines, with improved performance for reservoirs with limited records through parameter sharing. Additionally, AdaTrip provides interpretable attention maps at edge and time-step levels, offering insights into hydrological controls to support operational decision-making. Our code is available at https://github.com/humphreyhuu/AdaTrip.

Junqi Yin, Siming Liang, Siyan Liu et al.

The weather and climate domains are undergoing a significant transformation thanks to advances in AI-based foundation models such as FourCastNet, GraphCast, ClimaX and Pangu-Weather. While these models show considerable potential, they are not ready yet for operational use in weather forecasting or climate prediction. This is due to the lack of a data assimilation method as part of their workflow to enable the assimilation of incoming Earth system observations in real time. This limitation affects their effectiveness in predicting complex atmospheric phenomena such as tropical cyclones and atmospheric rivers. To overcome these obstacles, we introduce a generic real-time data assimilation framework and demonstrate its end-to-end performance on the Frontier supercomputer. This framework comprises two primary modules: an ensemble score filter (EnSF), which significantly outperforms the state-of-the-art data assimilation method, namely, the Local Ensemble Transform Kalman Filter (LETKF); and a vision transformer-based surrogate capable of real-time adaptation through the integration of observational data. The ViT surrogate can represent either physics-based models or AI-based foundation models. We demonstrate both the strong and weak scaling of our framework up to 1024 GPUs on the Exascale supercomputer, Frontier. Our results not only illustrate the framework's exceptional scalability on high-performance computing systems, but also demonstrate the importance of supercomputers in real-time data assimilation for weather and climate predictions. Even though the proposed framework is tested only on a benchmark surface quasi-geostrophic (SQG) turbulence system, it has the potential to be combined with existing AI-based foundation models, making it suitable for future operational implementations.

Xiao Wang, Zezhong Zhang, Isaac Lyngaas et al.

Accurate weather and climate prediction relies on data assimilation (DA), which estimates the Earth system state by integrating observations with models. While exascale computing has significantly advanced earth simulation, scalable and accurate inference of the Earth system state remains a fundamental bottleneck, limiting uncertainty quantification and prediction of extreme events. We introduce a unified one-stage generative DA framework that reformulates assimilation as Bayesian posterior sampling, replacing the conventional forecast-update cycle with compute-dense, GPU-efficient inference. At the core is STORM, a novel spatiotemporal transformer with a global attention linear-complexity scaling algorithm that breaks the quadratic attention barrier. On 32,768 GPUs of the Frontier supercomputer, our method achieves 63% strong scaling efficiency and 1.6 ExaFLOP sustained performance. We further scale to 20 billion spatiotemporal tokens, enabling km-scale global modeling over 177k temporal frames, regimes previously unreachable, establishing a new paradigm for Earth system prediction.

Ming Fan, Zezhong Zhang, Dan Lu et al.

We introduce GenAI4UQ, a software package for inverse uncertainty quantification in model calibration, parameter estimation, and ensemble forecasting in scientific applications. GenAI4UQ leverages a generative artificial intelligence (AI) based conditional modeling framework to address the limitations of traditional inverse modeling techniques, such as Markov Chain Monte Carlo methods. By replacing computationally intensive iterative processes with a direct, learned mapping, GenAI4UQ enables efficient calibration of model input parameters and generation of output predictions directly from observations. The software's design allows for rapid ensemble forecasting with robust uncertainty quantification, while maintaining high computational and storage efficiency. GenAI4UQ simplifies the model training process through built-in auto-tuning of hyperparameters, making it accessible to users with varying levels of expertise. Its conditional generative framework ensures versatility, enabling applicability across a wide range of scientific domains. At its core, GenAI4UQ transforms the paradigm of inverse modeling by providing a fast, reliable, and user-friendly solution. It empowers researchers and practitioners to quickly estimate parameter distributions and generate model predictions for new observations, facilitating efficient decision-making and advancing the state of uncertainty quantification in computational modeling. (The code and data are available at https://github.com/patrickfan/GenAI4UQ).

Jiebin Fang, Zidi Yan, Churu Mao et al.

Nuclear magnetic resonance (NMR) spectroscopy provides an experimental readout of local chemical environments, but its use in molecular representation learning has been constrained by heterogeneous data and incomplete atom-level assignments. Here we construct complementary high-fidelity experimental and computational 13C NMR resources, which reveal a recurrent form of representational collapse: atoms that are equivalent in molecular topology can remain experimentally distinct in their real chemical environments, whereas explicit 3D descriptions are further limited by static conformations in dynamic regimes. To alleviate this bottleneck, we develop CLAIM (Contrastive Learning for Atom-to-molecule Inference of Molecular NMR), a framework that aligns efficient topological molecular inputs with atom-resolved NMR observables. Through hierarchical chemical priors and cross-level contrastive learning, CLAIM restores lost chemical resolution and markedly improves atom-level molecule-spectrum retrieval. CLAIM remains robust in flexible and tautomeric systems for 13C NMR prediction, improves stereoisomer discrimination without explicit 3D modelling, and transfers to broader molecular property tasks including ADMET prediction and fluorescence estimation. These results establish physically grounded spectral alignment as an effective strategy for alleviating chemical-environment collapse and for guiding experimentally grounded molecular representation learning.

Pengfei Hu, Fan Ming, Xiaoxue Han et al.

Deep learning models have shown promise in reservoir inflow prediction, yet their performance often deteriorates when applied to different reservoirs due to distributional differences, referred to as the domain shift problem. Domain generalization (DG) solutions aim to address this issue by extracting domain-invariant representations that mitigate errors in unseen domains. However, in hydrological settings, each reservoir exhibits unique inflow patterns, while some metadata beyond observations like spatial information exerts indirect but significant influence. This mismatch limits the applicability of conventional DG techniques to many-domain hydrological systems. To overcome these challenges, we propose HydroDCM, a scalable DG framework for cross-reservoir inflow forecasting. Spatial metadata of reservoirs is used to construct pseudo-domain labels that guide adversarial learning of invariant temporal features. During inference, HydroDCM adapts these features through light-weight conditioning layers informed by the target reservoir's metadata, reconciling DG's invariance with location-specific adaptation. Experiment results on 30 real-world reservoirs in the Upper Colorado River Basin demonstrate that our method substantially outperforms state-of-the-art DG baselines under many-domain conditions and remains computationally efficient.

Xiao Wang, Siyan Liu, Aristeidis Tsaris et al.

Earth system predictability is challenged by the complexity of environmental dynamics and the multitude of variables involved. Current AI foundation models, although advanced by leveraging large and heterogeneous data, are often constrained by their size and data integration, limiting their effectiveness in addressing the full range of Earth system prediction challenges. To overcome these limitations, we introduce the Oak Ridge Base Foundation Model for Earth System Predictability (ORBIT), an advanced vision transformer model that scales up to 113 billion parameters using a novel hybrid tensor-data orthogonal parallelism technique. As the largest model of its kind, ORBIT surpasses the current climate AI foundation model size by a thousandfold. Performance scaling tests conducted on the Frontier supercomputer have demonstrated that ORBIT achieves 684 petaFLOPS to 1.6 exaFLOPS sustained throughput, with scaling efficiency maintained at 41% to 85% across 49,152 AMD GPUs. These breakthroughs establish new advances in AI-driven climate modeling and demonstrate promise to significantly improve the Earth system predictability.

Paul A. Ullrich, Elizabeth A. Barnes, William D. Collins et al.

Machine learning (ML) is a revolutionary technology with demonstrable applications across multiple disciplines. Within the Earth science community, ML has been most visible for weather forecasting, producing forecasts that rival modern physics-based models. Given the importance of deepening our understanding and improving predictions of the Earth system on all time scales, efforts are now underway to develop forecasting models into Earth-system models (ESMs), capable of representing all components of the coupled Earth system (or their aggregated behavior) and their response to external changes. Modeling the Earth system is a much more difficult problem than weather forecasting, not least because the model must represent the alternate (e.g., future) coupled states of the system for which there are no historical observations. Given that the physical principles that enable predictions about the response of the Earth system are often not explicitly coded in these ML-based models, demonstrating the credibility of ML-based ESMs thus requires us to build evidence of their consistency with the physical system. To this end, this paper puts forward five recommendations to enhance comprehensive, standardized, and independent evaluation of ML-based ESMs to strengthen their credibility and promote their wider use.

Aristeidis Tsaris, Isaac Lyngaas, John Lagregren et al.

Vision-based scientific foundation models hold significant promise for advancing scientific discovery and innovation. This potential stems from their ability to aggregate images from diverse sources such as varying physical groundings or data acquisition systems and to learn spatio-temporal correlations using transformer architectures. However, tokenizing and aggregating images can be compute-intensive, a challenge not fully addressed by current distributed methods. In this work, we introduce the Distributed Cross-Channel Hierarchical Aggregation (D-CHAG) approach designed for datasets with a large number of channels across image modalities. Our method is compatible with any model-parallel strategy and any type of vision transformer architecture, significantly improving computational efficiency. We evaluated D-CHAG on hyperspectral imaging and weather forecasting tasks. When integrated with tensor parallelism and model sharding, our approach achieved up to a 75% reduction in memory usage and more than doubled sustained throughput on up to 1,024 AMD GPUs on the Frontier Supercomputer.

Aristeidis Tsaris, Chengming Zhang, Xiao Wang et al.

Vision Transformers (ViTs) are pivotal for foundational models in scientific imagery, including Earth science applications, due to their capability to process large sequence lengths. While transformers for text has inspired scaling sequence lengths in ViTs, yet adapting these for ViTs introduces unique challenges. We develop distributed sequence parallelism for ViTs, enabling them to handle up to 1M tokens. Our approach, leveraging DeepSpeed-Ulysses and Long-Sequence-Segmentation with model sharding, is the first to apply sequence parallelism in ViT training, achieving a 94% batch scaling efficiency on 2,048 AMD-MI250X GPUs. Evaluating sequence parallelism in ViTs, particularly in models up to 10B parameters, highlighted substantial bottlenecks. We countered these with hybrid sequence, pipeline, tensor parallelism, and flash attention strategies, to scale beyond single GPU memory limits. Our method significantly enhances climate modeling accuracy by 20% in temperature predictions, marking the first training of a transformer model on a full-attention matrix over 188K sequence length.

Kshitij Tayal, Arvind Renganathan, Xiaowei Jia et al.

Accurate long-term predictions are the foundations for many machine learning applications and decision-making processes. Traditional time series approaches for prediction often focus on either autoregressive modeling, which relies solely on past observations of the target ``endogenous variables'', or forward modeling, which considers only current covariate drivers ``exogenous variables''. However, effectively integrating past endogenous and past exogenous with current exogenous variables remains a significant challenge. In this paper, we propose ExoTST, a novel transformer-based framework that effectively incorporates current exogenous variables alongside past context for improved time series prediction. To integrate exogenous information efficiently, ExoTST leverages the strengths of attention mechanisms and introduces a novel cross-temporal modality fusion module. This module enables the model to jointly learn from both past and current exogenous series, treating them as distinct modalities. By considering these series separately, ExoTST provides robustness and flexibility in handling data uncertainties that arise from the inherent distribution shift between historical and current exogenous variables. Extensive experiments on real-world carbon flux datasets and time series benchmarks demonstrate ExoTST's superior performance compared to state-of-the-art baselines, with improvements of up to 10\% in prediction accuracy. Moreover, ExoTST exhibits strong robustness against missing values and noise in exogenous drivers, maintaining consistent performance in real-world situations where these imperfections are common.

Minglei Yang, Pengjun Wang, Ming Fan et al.

We introduce a conditional pseudo-reversible normalizing flow for constructing surrogate models of a physical model polluted by additive noise to efficiently quantify forward and inverse uncertainty propagation. Existing surrogate modeling approaches usually focus on approximating the deterministic component of physical model. However, this strategy necessitates knowledge of noise and resorts to auxiliary sampling methods for quantifying inverse uncertainty propagation. In this work, we develop the conditional pseudo-reversible normalizing flow model to directly learn and efficiently generate samples from the conditional probability density functions. The training process utilizes dataset consisting of input-output pairs without requiring prior knowledge about the noise and the function. Our model, once trained, can generate samples from any conditional probability density functions whose high probability regions are covered by the training set. Moreover, the pseudo-reversibility feature allows for the use of fully-connected neural network architectures, which simplifies the implementation and enables theoretical analysis. We provide a rigorous convergence analysis of the conditional pseudo-reversible normalizing flow model, showing its ability to converge to the target conditional probability density function using the Kullback-Leibler divergence. To demonstrate the effectiveness of our method, we apply it to several benchmark tests and a real-world geologic carbon storage problem.

Weizhi Gao, Xiaorui Liu, Feiyi Wang et al.

Large language models (LLMs) have demonstrated impressive performance in both research and real-world applications, but they still struggle with hallucination. Existing hallucination detection methods often perform poorly on sentence-level generation or rely heavily on domain-specific knowledge. While self-consistency approaches help address these limitations, they incur high computational costs due to repeated generation. In this paper, we conduct the first study on identifying redundancy in self-consistency methods, manifested as shared prefix tokens across generations, and observe that non-exact-answer tokens contribute minimally to the semantic content. Based on these insights, we propose a novel Decoding Memory Pipeline (DMP) that accelerates generation through selective inference and annealed decoding. Being orthogonal to the model, dataset, decoding strategy, and self-consistency baseline, our DMP consistently improves the efficiency of multi-response generation and holds promise for extension to alignment and reasoning tasks. Extensive experiments show that our method achieves up to a 3x speedup without sacrificing AUROC performance.

Xiao Wang, Jong-Youl Choi, Takuya Kurihaya et al.

Sparse observations and coarse-resolution climate models limit effective regional decision-making, underscoring the need for robust downscaling. However, existing AI methods struggle with generalization across variables and geographies and are constrained by the quadratic complexity of Vision Transformer (ViT) self-attention. We introduce ORBIT-2, a scalable foundation model for global, hyper-resolution climate downscaling. ORBIT-2 incorporates two key innovations: (1) Residual Slim ViT (Reslim), a lightweight architecture with residual learning and Bayesian regularization for efficient, robust prediction; and (2) TILES, a tile-wise sequence scaling algorithm that reduces self-attention complexity from quadratic to linear, enabling long-sequence processing and massive parallelism. ORBIT-2 scales to 10 billion parameters across 65,536 GPUs, achieving up to 4.1 exaFLOPS sustained throughput and 74--98% strong scaling efficiency. It supports downscaling to 0.9 km global resolution and processes sequences up to 4.2 billion tokens. On 7 km resolution benchmarks, ORBIT-2 achieves high accuracy with $R^2$ scores in the range of 0.98--0.99 against observational data.

Hoang Tran, Zezhong Zhang, Feng Bao et al.

We propose a hybrid generative model for efficient sampling of high-dimensional, multimodal probability distributions for Bayesian inference. Traditional Monte Carlo methods, such as the Metropolis-Hastings and Langevin Monte Carlo sampling methods, are effective for sampling from single-mode distributions in high-dimensional spaces. However, these methods struggle to produce samples with the correct proportions for each mode in multimodal distributions, especially for distributions with well separated modes. To address the challenges posed by multimodality, we adopt a divide-and-conquer strategy. We start by minimizing the energy function with initial guesses uniformly distributed within the prior domain to identify all the modes of the energy function. Then, we train a classifier to segment the domain corresponding to each mode. After the domain decomposition, we train a diffusion-model-assisted generative model for each identified mode within its support. Once each mode is characterized, we employ bridge sampling to estimate the normalizing constant, allowing us to directly adjust the ratios between the modes. Our numerical examples demonstrate that the proposed framework can effectively handle multimodal distributions with varying mode shapes in up to 100 dimensions. An application to Bayesian inverse problem for partial differential equations is also provided.

Siyan Liu, Pei Zhang, Dan Lu et al.

We propose a novel prediction interval (PI) method for uncertainty quantification, which addresses three major issues with the state-of-the-art PI methods. First, existing PI methods require retraining of neural networks (NNs) for every given confidence level and suffer from the crossing issue in calculating multiple PIs. Second, they usually rely on customized loss functions with extra sensitive hyperparameters for which fine tuning is required to achieve a well-calibrated PI. Third, they usually underestimate uncertainties of out-of-distribution (OOD) samples leading to over-confident PIs. Our PI3NN method calculates PIs from linear combinations of three NNs, each of which is independently trained using the standard mean squared error loss. The coefficients of the linear combinations are computed using root-finding algorithms to ensure tight PIs for a given confidence level. We theoretically prove that PI3NN can calculate PIs for a series of confidence levels without retraining NNs and it completely avoids the crossing issue. Additionally, PI3NN does not introduce any unusual hyperparameters resulting in a stable performance. Furthermore, we address OOD identification challenge by introducing an initialization scheme which provides reasonably larger PIs of the OOD samples than those of the in-distribution samples. Benchmark and real-world experiments show that our method outperforms several state-of-the-art approaches with respect to predictive uncertainty quality, robustness, and OOD samples identification.

Jiaxin Zhang, Hoang Tran, Dan Lu et al.

We propose an improved evolution strategy (ES) using a novel nonlocal gradient operator for high-dimensional black-box optimization. Standard ES methods with $d$-dimensional Gaussian smoothing suffer from the curse of dimensionality due to the high variance of Monte Carlo (MC) based gradient estimators. To control the variance, Gaussian smoothing is usually limited in a small region, so existing ES methods lack nonlocal exploration ability required for escaping from local minima. We develop a nonlocal gradient operator with directional Gaussian smoothing (DGS) to address this challenge. The DGS conducts 1D nonlocal explorations along $d$ orthogonal directions in $\mathbb{R}^d$, each of which defines a nonlocal directional derivative as a 1D integral. We then use Gauss-Hermite quadrature, instead of MC sampling, to estimate the $d$ 1D integrals to ensure high accuracy (i.e., small variance). Our method enables effective nonlocal exploration to facilitate the global search in high-dimensional optimization. We demonstrate the superior performance of our method in three sets of examples, including benchmark functions for global optimization, and real-world science and engineering applications.

Dan Lu, Daniel Ricciuto

Improving predictive understanding of Earth system variability and change requires data-model integration. Efficient data-model integration for complex models requires surrogate modeling to reduce model evaluation time. However, building a surrogate of a large-scale Earth system model (ESM) with many output variables is computationally intensive because it involves a large number of expensive ESM simulations. In this effort, we propose an efficient surrogate method capable of using a few ESM runs to build an accurate and fast-to-evaluate surrogate system of model outputs over large spatial and temporal domains. We first use singular value decomposition to reduce the output dimensions, and then use Bayesian optimization techniques to generate an accurate neural network surrogate model based on limited ESM simulation samples. Our machine learning based surrogate methods can build and evaluate a large surrogate system of many variables quickly. Thus, whenever the quantities of interest change such as a different objective function, a new site, and a longer simulation time, we can simply extract the information of interest from the surrogate system without rebuilding new surrogates, which significantly saves computational efforts. We apply the proposed method to a regional ecosystem model to approximate the relationship between 8 model parameters and 42660 carbon flux outputs. Results indicate that using only 20 model simulations, we can build an accurate surrogate system of the 42660 variables, where the consistency between the surrogate prediction and actual model simulation is 0.93 and the mean squared error is 0.02. This highly-accurate and fast-to-evaluate surrogate system will greatly enhance the computational efficiency in data-model integration to improve predictions and advance our understanding of the Earth system.

Qilong Han, Dan Lu, Kejia Zhang et al.

In recent years, with the continuous development of significant data industrialization, trajectory data have more and more critical analytical value for urban construction and environmental monitoring. However, the trajectory contains a lot of personal privacy, and rashly publishing trajectory data set will cause serious privacy leakage risk. At present, the privacy protection of trajectory data mainly uses the methods of data anonymity and generalization, without considering the background knowledge of attackers and ignores the risk of adjacent location points may leak sensitive location points. In this paper, based on the above problems, combined with the location correlation of trajectory data, we proposed a plausible replacement method. Firstly, the correlation of trajectory points is proposed to classify the individual trajectories containing sensitive points. Then, according to the relevance of location points and the randomized response mechanism, a reasonable candidate set is selected to replace the sensitive points in the trajectory to satisfy the local differential privacy. Theoretical and experimental results show that the proposed method not only protects the sensitive information of individuals, but also does not affect the overall data distribution.