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20242026
most citedChemBOMAS: Accelerated BO in Chemistry with LLM-Enhanced Multi-Agent System

1 citations · 1 across the 7 of their papers we have counts for

collaborators

8 papers

math.NA2026

A Priori Error Bounds for Boundary-Adapted PINNs Solving Elliptic Dirichlet Problems

Nathanael Tepakbong, Jun Fan, Xiang Zhou +1

We study the numerical resolution of uniformly elliptic Dirichlet boundary value problems (BVPs) by minimization of the PDE residual over a hypothesis space of Neural Networks made…

stat.ML2026

Taming the Loss Landscape of PINNs with Noisy Feynman-Kac Supervision: Operator Preconditioning and Non-Asymptotic Error Bounds

Nathanael Tepakbong, Hanyu Hu, Chengyu Liu +1

Physics-Informed Neural Networks (PINNs) often train slowly or fail to converge on challenging partial differential equations (PDEs), a behavior recently linked to severely ill-con…

q-bio.QM2026

Early warning prediction: Onsager-Machlup vs Schrödinger

Xiaoai Xu, Yixuan Zhou, Xiang Zhou +2

Predicting critical transitions in complex systems, such as epileptic seizures in the brain, represents a major challenge in scientific research. The high-dimensional characteristi…

physics.comp-ph2025

Generating Samples of Stationary Distributions of Weakly Interacting Diffusion Models Without Finite Particle Truncation: A Weak Generative Approach

Zhiqiang Cai, Chengyu Liu, Xiang Zhou

Computing the stationary probability density and generating corresponding samples for the mean-field model of an infinite number of weakly interacting diffusion particles pose sign…

cs.LG2025★ 1 cited

ChemBOMAS: Accelerated BO in Chemistry with LLM-Enhanced Multi-Agent System

Dong Han, Zhehong Ai, Pengxiang Cai +16

Bayesian optimization (BO) is a powerful tool for scientific discovery in chemistry, yet its efficiency is often hampered by the sparse experimental data and vast search space. Her…

cs.LG2025

Super-fast Rates of Convergence for Neural Network Classifiers under the Hard Margin Condition

Nathanael Tepakbong, Xiang Zhou, Ding-Xuan Zhou

We study the classical binary classification problem for hypothesis spaces of Deep Neural Networks (DNNs) under Tsybakov's low-noise condition with exponent , as well as its l…

math.OC2025

Iterative Proximal-Minimization for Computing Saddle Points with Fixed Index

Shuting Gu, Hao Zhang, Xiaoqun Zhang +1

Computing saddle points with a prescribed Morse index on potential energy surfaces is crucial for characterizing transition states for nosie-induced rare transition events in physi…

physics.chem-ph2024

StringNET: Neural Network based Variational Method for Transition Pathways

Jiayue Han, Shuting Gu, Xiang Zhou

Rare transition events in meta-stable systems under noisy fluctuations are crucial for many non-equilibrium physical and chemical processes. In these processes, the primary contrib…