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Deep Learning · Robustness

pragatheeswaran vipulanandan, Kamal Premaratne, Dilip Sarkar

Large language models (LLMs) exhibit strong generative capabilities but remain vulnerable to confabulations, fluent yet unreliable outputs that vary arbitrarily even under identical prompts. Leveraging a quantum tensor network–based pipeline, we propose a quantum physics-inspired uncertainty quantification framework that accounts for the aleatoric uncertainty in token sequence probability for semantic equivalence-based clustering of LLM generations. In turn, this offers a principled and interpretable scheme for hallucination detection. We further introduce an entropy-maximization strategy that prioritizes high-certainty, semantically coherent outputs and highlights entropy regions where LLM decisions are likely to be unreliable, offering practical guidelines for when human oversight is warranted. We evaluate the robustness of our scheme under different generation lengths and quantization levels, dimensions overlooked in prior studies, demonstrating that our approach remains reliable even in resource-constrained deployments. A total of 116 experiments on TriviaQA, NQ, SVAMP, and SQuAD across multiple architectures (Mistral-7B, Mistral-7B-instruct, Falcon-rw-1b, LLaMA-3.2-1b, LLaMA-2-13b-chat, LLaMA-2-7b-chat, LLaMA-2-13b and LLaMA-2-7b) show consistent improvements in AUROC and AURAC over state-of-the-art baselines.

Yunzhi Zhang, Carson Murtuza-Lanier, Zizhang Li, Yilun Du, Jiajun Wu

Modern neural models capture rich priors and have complementary knowledge over shared data domains, e.g., images and videos. Integrating diverse knowledge from multiple sources—including visual generative models, visual language models, and sources with human-crafted knowledge such as graphics engines and physics simulators remains under-explored. We propose a probabilistic framework that combines information from these heterogeneous models, where expert models jointly shape a product distribution over outputs. To sample from this product distribution for controllable image/video synthesis tasks, we introduce an annealed MCMC sampler in combination with SMC-style resampling to enable efficient inference-time model composition. Our framework empirically yields better controllability than monolithic methods and additionally provides flexible user interfaces for specifying visual generation goals.

Deep Learning · Algorithms

Nathan Lichtlé, Alexi Canesse, Zhe Fu, HOSSEIN MATIN, Maria Delle Monache, Alexandre M Bayen

We introduce (U)NFV, a modular neural network architecture that generalizes classical finite volume (FV) methods for solving hyperbolic conservation laws. Hyperbolic partial differential equations (PDEs) are challenging to solve, particularly conservation laws whose physically relevant solutions contain shocks and discontinuities. FV methods are widely used for their mathematical properties: convergence to entropy solutions, flow conservation, or total variation diminishing, but often lack accuracy and flexibility in complex settings. Neural Finite Volume addresses these limitations by learning update rules over extended spatial and temporal stencils while preserving conservation structure. It supports both supervised training on solution data (NFV) and unsupervised training via weak-form residual loss (UNFV). Applied to first-order conservation laws, (U)NFV achieves up to 10x lower error than Godunov's method, outperforms ENO/WENO, and rivals discontinuous Galerkin solvers with lower implementation burden. On traffic modeling problems, both from PDEs and from experimental highway data, (U)NFV captures nonlinear wave dynamics with significantly higher fidelity and scalability than traditional FV approaches.

Deep Learning · Generative Models and Autoencoders

Yude Zou, Junji Gong, Xing Gao, Zixuan Li, Tianxing Chen, Guanjie Zheng

Human–object–scene interactions (HOSI) generation has broad applications in embodied AI, simulation, and animation. Unlike human–object interaction (HOI) and human–scene interaction (HSI), HOSI generation requires reasoning over dynamic object–scene changes, yet suffers from limited annotated data. To address these issues, we propose a coarse‑to‑fine instruction‑conditioned interaction generation framework that is explicitly aligned with the iterative denoising process of a consistency model. In particular, we adopt a dynamic perception strategy that leverages trajectories from the preceding refinement to update scene context and condition subsequent refinement at each denoising step of consistency model, yielding consistent interactions. To further reduce physical artifacts, we introduce a bump‑aware guidance that mitigates collisions and penetrations during sampling without requiring fine‑grained scene geometry, enabling real‑time generation. To overcome data scarcity, we design a hybrid training startegy that synthesizes pseudo‑HOSI samples by injecting voxelized scene occupancy into HOI datasets and jointly trains with high‑fidelity HSI data, allowing interaction learning while preserving realistic scene awareness. Extensive experiments demonstrate that our method achieves state‑of‑the‑art performance in both HOSI and HOI generation, and strong generalization to unseen scenes. Project page: [yudezou.github.io/InfBaGel-page](https://yudezou.github.io/InfBaGel-page/).

Applications · Robotics

Honglin He, Yukai Ma, Brad Squicciarini, Wayne Wu, Bolei Zhou

Navigation foundation models trained on massive web-scale data enable agents to generalize across diverse environments and embodiments. However, these models, which are trained solely on offline data, often lack the capacity to reason about the consequences of their actions or adapt through counterfactual understanding. They thus face significant limitations in the real-world urban navigation where interactive and safe behaviors, such as avoiding obstacles and moving pedestrians, are critical. To tackle these challenges, we introduce the Seeing-to-Experiencing (S2E) learning framework to scale the capability of navigation foundation models with reinforcement learning. S2E combines the strengths of pre-training on offline videos and post-training through reinforcement learning. It maintains the model's generalizability acquired from large-scale real-world videos while enhancing its interactivity through reinforcement learning in simulation environments. Specifically, we introduce two innovations: 1) an Anchor-Guided Distribution Matching strategy for offline pretraining, which stabilizes learning and models diverse motion patterns through anchor-based supervision; and 2) a Residual-Attention Module for reinforcement learning, which obtains reactive behaviors from simulation environments without erasing the model’s pretrained knowledge. Moreover, we establish a comprehensive end-to-end evaluation benchmark, NavBench-GS, built on photorealistic 3D Gaussian Splatting reconstructions of real-world scenes that incorporate physical interactions. It can systematically assess the generalizability and safety of navigation foundation models.

Applications · Robotics

Jiazhao Zhang, Anqi Li, Yunpeng Qi, Minghan Li, Jiahang Liu, Shaoan Wang, Haoran Liu, Gengze Zhou, Yuze Wu, Xingxing Li 等

Navigation is a fundamental capability in embodied AI, representing the intelligence required to perceive and interact within physical environments. To achieve such intelligence, recent advanced works leverage Vision-Language Models (VLMs), which demonstrate strong generalizability and possess a well-suited formulation for navigation. However, these approaches remain largely confined to narrow task settings and embodiment-specific architectures. In this work, we introduce a cross-embodiment and cross-task Navigation Foundation Model (NavFoM), trained on eight million navigation samples that encompass quadrupeds, drones, wheeled robots, and vehicles, and spanning diverse tasks such as vision-and-language navigation, object searching, target tracking, and autonomous driving. NavFoM employs a unified architecture that processes multimodal navigation inputs from varying camera configurations and navigation horizons. To accommodate diverse camera setups and temporal horizons, NavFoM incorporates identifier tokens that embed camera view information of embodiments and the temporal context of tasks. Furthermore, to meet the demands of real-world deployment, NavFoM controls all observation tokens using a dynamically adjusted sampling strategy under a limited token length budget. Extensive evaluations on seven public benchmarks demonstrate that our model achieves state-of-the-art or highly competitive performance across different navigation tasks and embodiments without requiring task-specific fine-tuning. Additional real-world experiments further confirm the strong generalizability and practical applicability of our approach.

Applications · Robotics

Ajay Sridhar, Jennifer Pan, Satvik Sharma, Chelsea Finn

Humans rely on memory to perform tasks; our goal is to endow robot policies with the same ability. Naively conditioning on long observation histories is computationally expensive and brittle under covariate shift, while indiscriminate subsampling of history leads to irrelevant or redundant information. We propose a hierarchical policy framework, where the high-level policy is trained to select and track previous task-relevant keyframes from its experience. The high-level policy uses selected keyframes and the most recent frames when generating text instructions for a low-level policy to execute. This design is compatible with existing vision-language-action (VLA) models and enables the system to efficiently reason over long-horizon dependencies. In our experiments, we fine-tune Qwen2.5-VL-7B-Instruct and $\pi_{0.5}$ as the high-level and low-level policies respectively, using demonstrations supplemented with minimal language annotations. Our approach, MemER, outperforms prior methods on three real-world long-horizon robotic manipulation tasks that require minutes of memory. Videos and code can be found at https://jen-pan.github.io/memer/.

Applications · Physics

Pengpeng Xiao, Phillip Si, Peng Chen

Data assimilation techniques are crucial for accurately tracking complex dynamical systems by integrating observational data with numerical forecasts. Recently, score-based data assimilation methods emerged as powerful tools for high-dimensional and nonlinear data assimilation. However, these methods still incur substantial computational costs due to the need for expensive forward simulations. In this work, we propose LD-EnSF, a novel score-based data assimilation method that fully eliminates the need for full-space simulations by evolving dynamics directly in a compact latent space. Our method incorporates improved Latent Dynamics Networks (LDNets) to learn accurate surrogate dynamics and introduces a history-aware LSTM encoder to effectively process sparse and irregular observations. By operating entirely in the latent space, LD-EnSF achieves speedups orders of magnitude over existing methods while maintaining high accuracy and robustness. We demonstrate the effectiveness of LD-EnSF on several challenging high-dimensional benchmarks with highly sparse (in both space and time) and noisy observations.

Applications · Physics

Thibaut Germain, Rémi Flamary, Vladimir Kostic, Karim Lounici

The geometry of dynamical systems estimated from trajectory data is a major challenge for machine learning applications. Koopman and transfer operators provide a linear representation of nonlinear dynamics through their spectral decomposition, offering a natural framework for comparison. We propose a novel approach that represents each system as a distribution over its joint operator eigenvalues and spectral projectors and defines a metric between systems leveraging optimal transport. The proposed metric is invariant to the sampling frequency of trajectories. It is also computationally efficient, supported by finite-sample convergence guarantees, and enables the computation of Fréchet means, providing interpolation between dynamical systems. Experiments on simulated and real-world datasets show that our approach consistently outperforms standard operator-based distances in machine learning applications, including dimensionality reduction and classification, and provides meaningful interpolation between dynamical systems.

Applications · Physics

Xianliang Xu, Wang Kong, Jiaheng Mao, Zhongyi Huang, Ye Li

In the context of over-parameterization, there is a line of work demonstrating that randomly initialized (stochastic) gradient descent (GD) converges to a globally optimal solution at a linear convergence rate for the quadratic loss function. However, the convergence rate of GD for training two-layer neural networks exhibits poor dependence on the sample size and the Gram matrix, leading to a slow training process. In this paper, we show that for training two-layer $\text{ReLU}^3$ Physics-Informed Neural Networks (PINNs), the learning rate can be improved from the smallest eigenvalue of the limiting Gram matrix to the reciprocal of the largest eigenvalue, implying that GD actually enjoys a faster convergence rate. Despite such improvements, the convergence rate is still tied to the least eigenvalue of the Gram matrix, leading to slow convergence. We then develop the positive definiteness of Gram matrices with general smooth activation functions and provide the convergence analysis of natural gradient descent (NGD) in training two-layer PINNs, demonstrating that the maximal learning rate can be $\mathcal{O}(1)$ and at this rate, the convergence rate is independent of the Gram matrix. In particular, for smooth activation functions, the convergence rate of NGD is quadratic. Numerical experiments are conducted to verify our theoretical results.

Applications · Physics

Hao Tang, Hao Chen, Chao Li

Neural operators offer powerful approaches for solving parametric partial differential equations, but extending them to spherical domains remains challenging due to the need to preserve intrinsic geometry while avoiding distortions that break rotational consistency. Existing spherical operators rely on rotational equivariance but often lack the flexibility for real-world complexity. We propose a generalized operator-design framework based on designable Green’s function and its harmonic expansion, establishing a solid operator-theoretic foundation for spherical learning. Based on this, we propose an absolute and relative position-dependent Green’s function that enables flexible balance of equivariance and invariance for real-world modeling. The resulting operator, Green's-function Spherical Neural Operator (GSNO) with a novel spectral learning method, can adapt to non-equivariant systems while retaining spherical geometry, spectral efficiency and grid invariance. To exploit GSNO, we develop SHNet, a hierarchical architecture that combines multi-scale spectral modeling with spherical up-down sampling, enhancing global feature representation. Evaluations on diffusion MRI, shallow water dynamics, and global weather forecasting, GSNO and SHNet consistently outperform state-of-the-art methods. The theoretical and experimental results position GSNO as a principled and generalized framework for spherical operator learning, bridging rigorous theory with real-world complexity. The code is available at: https://github.com/haot2025/GSNO.

Hao Wang, Yu Liu, Daniel Biggs, Haoru Wang, Jiandong Yu, Ping Huang

Simulating interactions between deformable bodies is vital in fields like material science, mechanical design, and robotics. While learning-based methods with Graph Neural Networks (GNNs) are effective at solving complex physical systems, they encounter scalability issues when modeling deformable body interactions. To model interactions between objects, pairwise global edges have to be created dynamically, which is computationally intensive and impractical for large-scale meshes. To overcome these challenges, drawing on insights from geometric representations, we propose an Adaptive Spatial Tokenization (AST) method for efficient representation of physical states. By dividing the simulation space into a grid of cells and mapping unstructured meshes onto this structured grid, our approach naturally groups adjacent mesh nodes. We then apply a cross-attention module to map the sparse cells into a compact, fixed-length embedding, serving as tokens for the entire physical state. Self-attention modules are employed to predict the next state over these tokens in latent space. This framework leverages the efficiency of tokenization and the expressive power of attention mechanisms to achieve accurate and scalable simulation results. Extensive experiments demonstrate that our method significantly outperforms state-of-the-art approaches in modeling deformable body interactions. Notably, it remains effective on large-scale simulations with meshes exceeding 100,000 nodes, where existing methods are hindered by computational limitations. Additionally, we contribute a novel large-scale dataset encompassing a wide range of deformable body interactions to support future research in this area.

Computer Vision · Vision Models & Multimodal

Pengxiang Li, Yinan Zheng, Yue Wang, Huimin Wang, Hang Zhao, Jingjing Liu, Xianyuan Zhan, Kun Zhan, XianPeng Lang

End-to-End (E2E) solutions have emerged as a mainstream approach for autonomous driving systems, with Vision-Language-Action (VLA) models representing a new paradigm that leverages pre-trained multimodal knowledge from Vision-Language Models (VLMs) to interpret and interact with complex real-world environments. However, these methods remain constrained by the limitations of imitation learning, which struggles to inherently encode physical rules during training. Existing approaches often rely on complex rule-based post-refinement, employ reinforcement learning that remains largely limited to simulation, or utilize diffusion guidance that requires computationally expensive gradient calculations. To address these challenges, we introduce ReflectDrive, a novel learning-based framework that integrates a reflection mechanism for safe trajectory generation via discrete diffusion. We first discretize the two-dimensional driving space to construct an action codebook, enabling the use of pre-trained Diffusion Language Models for planning tasks through fine-tuning. Central to our approach is a safety-aware reflection mechanism that performs iterative self-correction without gradient computation. Our method begins with goal-conditioned trajectory generation to model multi-modal driving behaviors. Based on this, we apply local search methods to identify unsafe tokens and determine feasible solutions, which then serve as safe anchors for inpainting-based regeneration. Evaluated on the NAVSIM benchmark, ReflectDrive demonstrates significant advantages in safety-critical trajectory generation, offering a scalable and reliable solution for autonomous driving systems.

Applications · Language, Speech and Dialog

Zihan Liu, Zhikang Niu, Qiuyang Xiao, Zhisheng Zheng, Ruoqi Yuan, Yuhang Zang, Yuhang Cao, Xiaoyi Dong, Jianze Liang, Xie Chen 等

Despite rapid progress in Multi-modal Large Language Models and Large Audio-Language Models, existing audio benchmarks largely test semantics that can be recovered from text captions, masking deficits in fine-grained perceptual reasoning. We formalize audio 4D intelligence that is defined as reasoning over sound dynamics in time and 3D space, and introduce STAR-Bench to measure it. STAR-Bench combines a Foundational Acoustic Perception setting (six attributes under absolute and relative regimes) with a Holistic Spatio-Temporal Reasoning setting that includes segment reordering for continuous and discrete processes and spatial tasks spanning static localization, multi-source relations, and dynamic trajectories. Our data curation pipeline uses two methods to ensure high-quality samples. For foundational tasks, we use procedurally synthesized and physics-simulated audio. For holistic data, we follow a four-stage process that includes human annotation and final selection based on human performance. Unlike prior benchmarks where caption-only answering reduces accuracy slightly, STAR-Bench induces far larger drops (-31.5\% temporal, -35.2\% spatial), evidencing its focus on linguistically hard-to-describe cues. Evaluating 19 models reveals substantial gaps compared with humans and a capability hierarchy: closed-source models are bottlenecked by fine-grained perception, while open-source models lag across perception, knowledge, and reasoning. Our STAR-Bench provides critical insights and a clear path forward for developing future models with a more robust understanding of the physical world.

Computer Vision · 3D Rendering & Reconstruction

Kyu Beom Han, Jaeyoon Kim, Woo Jae Kim, Jinhwan Seo, Sung-eui Yoon

Inverse rendering with Gaussian Splatting has advanced rapidly, but accurately disentangling material properties from complex global illumination effects, particularly indirect illumination, remains a major challenge. Existing methods often query indirect radiance from Gaussian primitives pre-trained for novel-view synthesis. However, these pre-trained Gaussian primitives are supervised only towards limited training viewpoints, thus lack supervision for modeling indirect radiances from unobserved views. To address this issue, we introduce radiometric consistency, a novel physically-based constraint that provides supervision towards unobserved views by minimizing the residual between each Gaussian primitive’s learned radiance and its physically-based rendered counterpart. Minimizing the residual for unobserved views establishes a self-correcting feedback loop that provides supervision from both physically-based rendering and novel-view synthesis, enabling accurate modeling of inter-reflection. We then propose Radiometrically Consistent Gaussian Surfels (RadioGS), an inverse rendering framework built upon our principle by efficiently integrating radiometric consistency by utilizing Gaussian surfels and 2D Gaussian ray tracing. We further propose a finetuning-based relighting strategy that adapts Gaussian surfel radiances to new illuminations within minutes, achieving low rendering cost ($<$10ms). Extensive experiments on existing inverse rendering benchmarks show that RadioGS outperforms existing Gaussian-based methods in inverse rendering, while retaining the computational efficiency.

Computer Vision · 3D Rendering & Reconstruction

Sherwin Bahmani, Tianchang Shen, Jiawei Ren, Jiahui Huang, Yifeng Jiang, Haithem Turki, Andrea Tagliasacchi, David Lindell, Zan Gojcic, Sanja Fidler 等

The ability to generate virtual environments is crucial for applications ranging from gaming to physical AI domains such as robotics, autonomous driving, and industrial AI. Current learning-based 3D reconstruction methods rely on the availability of captured real-world multi-view data, which is not always readily available. Recent advancements in video diffusion models have shown remarkable imagination capabilities, yet their 2D nature prevents their use in simulations where a robot needs to navigate and interact with the environment. In this paper, we propose a self-distillation framework that aims to distill the implicit 3D knowledge in the video diffusion models into an explicit 3D Gaussian Splatting (3DGS) representation, eliminating the need for multi-view training data. Specifically, we augment the typical RGB decoder with a 3DGS decoder, which is supervised by the output of the RGB decoder. In this approach, the 3DGS decoder can be purely trained with synthetic data generated by video diffusion models. At inference time, our model can synthesize 3D scenes from either a text prompt or a single image for real-time rendering. Our framework further extends to dynamic 3D scene generation from a monocular input video. Experimental results show that our framework achieves state-of-the-art performance in static and dynamic 3D scene generation. Video results: https://research.nvidia.com/labs/toronto-ai/lyra

Computer Vision · 3D Rendering & Reconstruction

Daniel Wang, Patrick Rim, Tian Tian, Dong Lao, Alex Wong, Ganesh Sundaramoorthi

We introduce ODE-GS, a novel approach that integrates 3D Gaussian Splatting with latent neural ordinary differential equations (ODEs) to enable future extrapolation of dynamic 3D scenes. Unlike existing dynamic scene reconstruction methods, which rely on time-conditioned deformation networks and are limited to interpolation within a fixed time window, ODE-GS eliminates timestamp dependency by modeling Gaussian parameter trajectories as continuous-time latent dynamics. Our approach first learns an interpolation model to generate accurate Gaussian trajectories within the observed window, then trains a Transformer encoder to aggregate past trajectories into a latent state evolved via a neural ODE. Finally, numerical integration produces smooth, physically plausible future Gaussian trajectories, enabling rendering at arbitrary future timestamps. On the D-NeRF, NVFi, and HyperNeRF benchmarks, ODE-GS achieves state-of-the-art extrapolation performance, improving metrics by 19.8% compared to leading baselines, demonstrating its ability to accurately represent and predict 3D scene dynamics.

Applications · Physics

Chinmay Datar, Taniya Kapoor, Abhishek Chandra, Qing Sun, Erik L. Bolager, Iryna Burak, Anna Veselovska, Massimo Fornasier, Felix Dietrich

Solving time-dependent Partial Differential Equations (PDEs) is one of the most critical problems in computational science. While Physics-Informed Neural Networks (PINNs) offer a promising framework for approximating PDE solutions, their accuracy and training speed are limited by two core barriers: gradient-descent-based iterative optimization over complex loss landscapes and non-causal treatment of time as an extra spatial dimension. We present Frozen-PINN, a novel PINN based on the principle of space-time separation that leverages random features instead of training with gradient descent, and incorporates temporal causality by construction. On nine PDE benchmarks, including challenges like extreme advection speeds, shocks, and high-dimensionality, Frozen-PINNs achieve superior training efficiency and accuracy over state-of-the-art PINNs, often by several orders of magnitude. Our work addresses longstanding training and accuracy bottlenecks of PINNs, delivering quickly trainable, highly accurate, and inherently causal PDE solvers, a combination that prior methods could not realize. Our approach challenges the reliance of PINNs on stochastic gradient-descent-based methods and specialized hardware, leading to a paradigm shift in PINN training and providing a challenging benchmark for the community.

Applications · Physics

Mansi Sakarvadia, Kareem Hegazy, Amin Totounferoush, Kyle Chard, Yaoqing Yang, Ian Foster, Michael W Mahoney

A core challenge in scientific machine learning, and scientific computing more generally, is modeling continuous phenomena which (in practice) are represented discretely. Machine-learned operators (MLO) have been introduced as a means to achieve this modeling goal, as this class of architecture can perform inference at arbitrary resolution. In this work, we evaluate whether this architectural innovation is sufficient to perform “zero-shot super-resolution,” namely to enable a model to serve inference on higher-resolution data than that on which it was originally trained. We comprehensively evaluate both zero-shot sub-resolution and super-resolution (i.e., multi-resolution) inference in MLOs. We decouple multi-resolution inference into two key behaviors: 1) extrapolation to varying frequency information; and 2) interpolating across varying resolutions. We empirically demonstrate that MLOs fail to do both of these tasks in a zero-shot manner. Consequently, we find MLOs are not able to perform accurate inference at resolutions different from those on which they were trained, and instead they are brittle and susceptible to aliasing. To address these failure modes, we propose a simple, computationally-efficient, and data-driven multi-resolution training protocol that overcomes aliasing and that provides robust multi-resolution generalization.

Applications · Chemistry and Drug Discovery

Xuan Zhang, Haiyang Yu, Chengdong Wang, Jacob Helwig, Shuiwang Ji, Xiaofeng Qian

We aim to learn wavefunctions simulated by time-dependent density functional theory (TDDFT), which can be efficiently represented as linear combination coefficients of atomic orbitals. In real-time TDDFT, the electronic wavefunctions of a molecule evolve over time in response to an external excitation, enabling first-principles predictions of physical properties such as optical absorption, electron dynamics, and high-order response. However, conventional real-time TDDFT relies on time-consuming propagation of all occupied states with fine time steps. In this work, we propose OrbEvo, which is based on an equivariant graph transformer architecture and learns to evolve the full electronic wavefunction coefficients across time steps. First, to account for external field, we design an equivariant conditioning to encode both strength and direction of external electric field and break the symmetry from SO(3) to SO(2). Furthermore, we design two OrbEvo models, OrbEvo-WF and OrbEvo-DM, using wavefunction pooling and density matrix as interaction method, respectively. Motivated by the central role of the density functional in TDDFT, OrbEvo-DM encodes the density matrix aggregated from all occupied electronic states into feature vectors via tensor contraction, providing a more intuitive approach to learn the time evolution operator. We adopt a training strategy specifically tailored to limit the error accumulation of time-dependent wavefunctions over autoregressive rollout. To evaluate our approach, we generate TDDFT datasets consisting of 5,000 different molecules in the QM9 dataset and 1,500 molecular configurations of the malonaldehyde molecule in the MD17 dataset. Results show that our OrbEvo model accurately captures quantum dynamics of excited states under external field, including time-dependent wavefunctions, time-dependent dipole moment, and optical absorption spectra characterized by dipole oscillator strength. It also shows strong generalization capability on the diverse molecules in the QM9 dataset. Our dataset is available at https://huggingface.co/divelab, and our code is available as part of the AIRS library https://github.com/divelab/AIRS/.