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Data-driven scientific discovery requires the iterative integration of scientific domain knowledge, statistical expertise, and an understanding of data semantics to make nuanced analytical decisions, e.g., about which variables,…

We introduce a general framework for solving partial differential equations (PDEs) using generative diffusion models. In particular, we focus on the scenarios where we do not have the full knowledge of the scene necessary to apply classical…

Machine Learning · Computer Science 2024-11-04 Jiahe Huang , Guandao Yang , Zichen Wang , Jeong Joon Park

In this work, we present an adjoint-based method for discovering the underlying governing partial differential equations (PDEs) given data. The idea is to consider a parameterized PDE in a general form and formulate a PDE-constrained…

Optimization and Control · Mathematics 2025-09-23 Mohsen Sadr , Tony Tohme , Kamal Youcef-Toumi

When solving time-dependent partial differential equations(PDEs), traditional physics-informed neural networks (PINNs) have inherent limitations: due to the lack of temporal causality, the network is forced to learn the later-time control…

Numerical Analysis · Mathematics 2026-04-15 Xun Yang , Guanqiu Ma , Maohua Ran

Partial differential equations (PDEs) serve as the cornerstone of mathematical physics. In recent years, Physics-Informed Neural Networks (PINNs) have significantly reduced the dependence on large datasets by embedding physical laws…

Machine Learning · Computer Science 2025-06-09 Wenxuan Huo , Qiang He , Gang Zhu , Weifeng Huang

The empirical success of multi-agent reinforcement learning (MARL) has motivated the search for more efficient and scalable algorithms for large scale multi-agent systems. However, existing state-of-the-art algorithms do not fully exploit…

Multiagent Systems · Computer Science 2025-10-14 Shahbaz P Qadri Syed , He Bai

Drug discovery is a complex, multi-step pipeline that remains heavily dependent on manual, experience-driven operations; meanwhile, existing customized artificial intelligence tools are fragmented across web applications, desktop software,…

Biomolecules · Quantitative Biology 2026-03-03 Qihua Pan , Dong Xu , Qianwei Yang , Jenna Xinyi Yao , Sisi Yuan , Zexuan Zhu , Jianqiang Li , Junkai Ji

Identifying parameters in partial differential equations (PDEs) represents a very broad class of applied inverse problems. In recent years, several unsupervised learning approaches using (deep) neural networks have been developed to solve…

Numerical Analysis · Mathematics 2025-08-22 Siyu Cen , Bangti Jin , Qimeng Quan , Zhi Zhou

This technical brief introduces Deep Agent, an advanced autonomous AI system designed to manage complex multi-phase tasks through a novel hierarchical task management architecture. The system's foundation is built on our Hierarchical Task…

Artificial Intelligence · Computer Science 2025-02-12 Amy Yu , Erik Lebedev , Lincoln Everett , Xiaoxin Chen , Terry Chen

LLM-based agent systems are emerging as a new software paradigm and have been widely adopted across diverse domains such as medicine, robotics, and programming. However, maintaining these systems requires substantial effort, as they are…

Artificial Intelligence · Computer Science 2025-10-27 Alfin Wijaya Rahardja , Junwei Liu , Weitong Chen , Zhenpeng Chen , Yiling Lou

The computational complexity of classical numerical methods for solving Partial Differential Equations (PDE) scales significantly as the resolution increases. As an important example, climate predictions require fine spatio-temporal…

Machine Learning · Computer Science 2022-10-12 Oussama Boussif , Dan Assouline , Loubna Benabbou , Yoshua Bengio

Surrogate neural network-based partial differential equation (PDE) solvers have the potential to solve PDEs in an accelerated manner, but they are largely limited to systems featuring fixed domain sizes, geometric layouts, and boundary…

Machine Learning · Computer Science 2025-01-10 Chenkai Mao , Robert Lupoiu , Tianxiang Dai , Mingkun Chen , Jonathan A. Fan

Large Language Model (LLM)-based agents significantly extend the utility of LLMs by interacting with dynamic environments. However, enabling agents to continually learn new tasks without catastrophic forgetting remains a critical challenge,…

Computation and Language · Computer Science 2026-04-14 Zheng Wu , Xingyu Lou , Xinbei Ma , Yansi Li , Weiwen Liu , Weinan Zhang , Jun Wang , Zhuosheng Zhang

Solving partial differential equations (PDEs) with machine learning typically requires training a new neural network for every new equation. This optimization is slow. We introduce MetaColloc. It is an optimization-free and data-free…

Machine Learning · Computer Science 2026-05-13 Zichuan Yang

Parameter identification for mechanistic Ordinary Differential Equation (ODE) models underpins prediction and control in several applications, yet remains a manual and labor-intensive process: datasets are noisy and partial, models can be…

Computational Engineering, Finance, and Science · Computer Science 2025-09-16 Saakaar Bhatnagar

The growing body of research shows how to replace classical partial differential equation (PDE) integrators with neural networks. The popular strategy is to generate the input-output pairs with a PDE solver, train the neural network in the…

Numerical Analysis · Mathematics 2023-06-01 Vladimir Fanaskov , Tianchi Yu , Alexander Rudikov , Ivan Oseledets

Neural networks have shown promising potential in accelerating the numerical simulation of systems governed by partial differential equations (PDEs). Different from many existing neural network surrogates operating on high-dimensional…

Machine Learning · Computer Science 2025-01-09 Zijie Li , Saurabh Patil , Francis Ogoke , Dule Shu , Wilson Zhen , Michael Schneier , John R. Buchanan, , Amir Barati Farimani

Answering complex, real-world queries often requires synthesizing facts scattered across vast document corpora. In these settings, standard retrieval-augmented generation (RAG) pipelines suffer from incomplete evidence coverage, while…

Computation and Language · Computer Science 2026-03-10 Yagiz Can Akay , Muhammed Yusuf Kartal , Esra Alparslan , Faruk Ortakoyluoglu , Arda Akpinar

Throughout many fields, practitioners often rely on differential equations to model systems. Yet, for many applications, the theoretical derivation of such equations and/or accurate resolution of their solutions may be intractable. Instead,…

Machine Learning · Computer Science 2025-01-16 Grant Norman , Jacqueline Wentz , Hemanth Kolla , Kurt Maute , Alireza Doostan

Physics-Informed Neural Network (PINN) is a novel multi-task learning framework useful for solving physical problems modeled using differential equations (DEs) by integrating the knowledge of physics and known constraints into the…

Machine Learning · Computer Science 2024-09-18 Shivprasad Kathane , Shyamprasad Karagadde
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