Papers & Surveys

Must-read benchmark papers and technical surveys (no news or industry reports)

SPUS PDE-UNet-36M-v2 (FNS-KF) PDE Solving Model

ScientificML
A 36M-parameter UNet-based PDE solver v2 by Los Alamos National Laboratory, designed for surrogate modeling of partial differential equations in scientific computing.
See LICENSE file PDE SolvingUNetNeural Operator

Search at the Cost of Sampling: Nearly-Instant Latent Space Bayesian Optimization

ScientificML
Proposes a nearly-instant latent space Bayesian optimization method that replaces expensive sequential decision-making with sampling overhead, making BO practical for generative model-driven de novo design pipelines with cheap virtual screens.
See LICENSE file Bayesian OptimizationLatent Space OptimizationGenerative Design

GPCR Ligand Bioactivity Prediction with Physics-Informed Dual-State Query Learning

Quantum/Chemistry
A physics-informed dual-state query learning framework for GPCR ligand bioactivity prediction, addressing the neglect of dynamic conformational equilibria in existing deep learning approaches to improve functional efficacy discrimination.
See LICENSE file GPCR ligandbioactivity predictionphysics-informed learning

Neural Modal Decomposition: Architectural Priors from Observables

Electromagnetics
Proposes Neural Modal Decomposition (NMD) to decompose multi-port system response matrices into pole-residue form for neural network-based modeling of RF cavities and photonic devices.
See LICENSE file Neural Modal DecompositionElectromagnetic ModelingMulti-port System

A Variational Optimal Transport Operator on Incompressible Flow

CFD/Fluid Dynamics
VIOT is a generative neural operator for incompressible density transport that predicts divergence-free velocity fields via feed-forward inference, replacing hour-scale optimization in adjoint fluid solvers and enabling rapid transport trajectory generation.
See LICENSE file Incompressible FlowNeural OperatorOptimal Transport

Quantum-hardware spectral co-design framework for multifrequency Rydberg electrometry

Quantum/Chemistry
A spectral co-design framework that directly couples fabrication-constrained SPSA-Adam optimizer with full-wave finite-element eigenmode simulations for multifrequency Rydberg electrometry, operating without analytical or adjoint gradients.
See LICENSE file quantum hardwarespectral co-designRydberg electrometry

Expanding RCWA Capabilities with Advanced S-matrix Algorithms

Electromagnetics
Introduces a reformulation of the S-matrix approach for layered photonic structures, defining the S-matrix as an intrinsic layer property independent of neighboring interfaces to enhance numerical stability.
See LICENSE file RCWAS-matrixphotonic structures

Physics-Informed Neural Operator Surrogate for 2D Magnetohydrodynamic Reconnection

Electromagnetics
A physics-informed neural operator learns the map between function spaces in magnetohydrodynamic simulations, enabling efficient state inference for magnetic reconnection at any parameter and time step, significantly reducing computational cost at high Lundquist numbers.
See LICENSE file MagnetohydrodynamicsMagnetic ReconnectionNeural Operator
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