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Neural Operators for Accelerating Scientific Simulations and Design
Kamyar Azizzadenesheli, Nikola Kovachki, Zongyi Li +3
Scientific discovery and engineering design are currently limited by the time and cost of physical experiments, selected mostly through trial-and-error and intuition that require d…
Geometry-Informed Neural Operator for Large-Scale 3D PDEs
Zongyi Li, Nikola Borislavov Kovachki, Chris Choy +8
We propose the geometry-informed neural operator (GINO), a highly efficient approach to learning the solution operator of large-scale partial differential equations with varying ge…
Tipping Point Forecasting in Non-Stationary Dynamics on Function Spaces
Miguel Liu-Schiaffini, Clare E. Singer, Nikola Kovachki +4
Tipping points are abrupt, drastic, and often irreversible changes in the evolution of non-stationary and chaotic dynamical systems. For instance, increased greenhouse gas concentr…
Incrementally-Computable Neural Networks: Efficient Inference for Dynamic Inputs
Or Sharir, Anima Anandkumar
Deep learning often faces the challenge of efficiently processing dynamic inputs, such as sensor data or user inputs. For example, an AI writing assistant is required to update its…
Guaranteed Approximation Bounds for Mixed-Precision Neural Operators
Renbo Tu, Colin White, Jean Kossaifi +5
Neural operators, such as Fourier Neural Operators (FNO), form a principled approach for learning solution operators for PDEs and other mappings between function spaces. However, m…
Artificial Intelligence for Science in Quantum, Atomistic, and Continuum Systems
Xuan Zhang, Limei Wang, Jacob Helwig +60
Advances in artificial intelligence (AI) are fueling a new paradigm of discoveries in natural sciences. Today, AI has started to advance natural sciences by improving, accelerating…
Symmetry-Informed Geometric Representation for Molecules, Proteins, and Crystalline Materials
Shengchao Liu, Weitao Du, Yanjing Li +10
Artificial intelligence for scientific discovery has recently generated significant interest within the machine learning and scientific communities, particularly in the domains of…
Spherical Fourier Neural Operators: Learning Stable Dynamics on the Sphere
Boris Bonev, Thorsten Kurth, Christian Hundt +4
Fourier Neural Operators (FNOs) have proven to be an efficient and effective method for resolution-independent operator learning in a broad variety of application areas across scie…
LeanDojo: Theorem Proving with Retrieval-Augmented Language Models
Kaiyu Yang, Aidan M. Swope, Alex Gu +6
Large language models (LLMs) have shown promise in proving formal theorems using proof assistants such as Lean. However, existing methods are difficult to reproduce or build on, du…
InRank: Incremental Low-Rank Learning
Jiawei Zhao, Yifei Zhang, Beidi Chen +2
The theory of greedy low-rank learning (GLRL) aims to explain the impressive generalization capabilities of deep learning. It proves that stochastic gradient-based training implici…
ClimSim-Online: A Large Multi-scale Dataset and Framework for Hybrid ML-physics Climate Emulation
Sungduk Yu, Zeyuan Hu, Akshay Subramaniam +44
Modern climate projections lack adequate spatial and temporal resolution due to computational constraints, leading to inaccuracies in representing critical processes like thunderst…
Provable and Practical: Efficient Exploration in Reinforcement Learning via Langevin Monte Carlo
Haque Ishfaq, Qingfeng Lan, Pan Xu +4
We present a scalable and effective exploration strategy based on Thompson sampling for reinforcement learning (RL). One of the key shortcomings of existing Thompson sampling algor…
Score-based Diffusion Models in Function Space
Jae Hyun Lim, Nikola B. Kovachki, Ricardo Baptista +10
Diffusion models have recently emerged as a powerful framework for generative modeling. They consist of a forward process that perturbs input data with Gaussian white noise and a r…
Multi-modal Molecule Structure-text Model for Text-based Retrieval and Editing
Shengchao Liu, Weili Nie, Chengpeng Wang +6
There is increasing adoption of artificial intelligence in drug discovery. However, existing studies use machine learning to mainly utilize the chemical structures of molecules but…
HEAT: Hardware-Efficient Automatic Tensor Decomposition for Transformer Compression
Jiaqi Gu, Ben Keller, Jean Kossaifi +3
Transformers have attained superior performance in natural language processing and computer vision. Their self-attention and feedforward layers are overparameterized, limiting infe…
FC-PINO: High Precision Physics-Informed Neural Operators via Fourier Continuation
Adarsh Ganeshram, Haydn Maust, Valentin Duruisseaux +6
The physics-informed neural operator (PINO) is a machine learning paradigm that has demonstrated promising results for learning solutions to partial differential equations (PDEs).…
Incremental Spatial and Spectral Learning of Neural Operators for Solving Large-Scale PDEs
Robert Joseph George, Jiawei Zhao, Jean Kossaifi +2
Fourier Neural Operators (FNO) offer a principled approach to solving challenging partial differential equations (PDE) such as turbulent flows. At the core of FNO is a spectral lay…
Fast Sampling of Diffusion Models via Operator Learning
Hongkai Zheng, Weili Nie, Arash Vahdat +2
Diffusion models have found widespread adoption in various areas. However, their sampling process is slow because it requires hundreds to thousands of network evaluations to emulat…
DensePure: Understanding Diffusion Models towards Adversarial Robustness
Chaowei Xiao, Zhongzhu Chen, Kun Jin +6
Diffusion models have been recently employed to improve certified robustness through the process of denoising. However, the theoretical understanding of why diffusion models are ab…
An Adversarial Active Sampling-based Data Augmentation Framework for Manufacturable Chip Design
Mingjie Liu, Haoyu Yang, Zongyi Li +7
Lithography modeling is a crucial problem in chip design to ensure a chip design mask is manufacturable. It requires rigorous simulations of optical and chemical models that are co…
Real-time high-resolution CO geological storage prediction using nested Fourier neural operators
Gege Wen, Zongyi Li, Qirui Long +3
Carbon capture and storage (CCS) plays an essential role in global decarbonization. Scaling up CCS deployment requires accurate and high-resolution modeling of the storage reservoi…
AdvDO: Realistic Adversarial Attacks for Trajectory Prediction
Yulong Cao, Chaowei Xiao, Anima Anandkumar +2
Trajectory prediction is essential for autonomous vehicles (AVs) to plan correct and safe driving behaviors. While many prior works aim to achieve higher prediction accuracy, few s…
Robust Trajectory Prediction against Adversarial Attacks
Yulong Cao, Danfei Xu, Xinshuo Weng +4
Trajectory prediction using deep neural networks (DNNs) is an essential component of autonomous driving (AD) systems. However, these methods are vulnerable to adversarial attacks,…
Large Scale Mask Optimization Via Convolutional Fourier Neural Operator and Litho-Guided Self Training
Haoyu Yang, Zongyi Li, Kumara Sastry +5
Machine learning techniques have been extensively studied for mask optimization problems, aiming at better mask printability, shorter turnaround time, better mask manufacturability…