Computational Mathematics: Publications
Read the latest papers published by our researchers.
Results
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Towards Seamless Interoperability of MPI-OpenMP Applications
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Quasi-optimal hierarchically semi-separable matrix approximation
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A fast spectral sum-of-Gaussians method for electrostatic summation in quasi-2D systems
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seekrflow: Towards end-to-end automated simulation pipeline with machine-learned force fields for accelerated drug-target kinetic and thermodynamic predictions
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Study of Protein-Protein Interactions in Septin Assembly: Multiple amphipathic helix domains cooperate in binding to the lipid membrane
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Study of Protein-Protein Interactions in Septin Assembly: Multiple amphipathic helix domains cooperate in binding to the lipid membrane
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Progressive Optimal Path Sampling for Closed-Loop Optimal Control Design with Deep Neural Networks
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Velocity optimization of self-equilibrated obstacles in a two-dimensional viscous flow
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Quantitative and Predictive Folding Models from Limited Single-Molecule Data Using Simulation-Based Inference
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Query Efficient Structured Matrix Learning
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On learning Gaussian multi-index models with gradient flow part I: General properties and two-timescale learning
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DISCO: learning to DISCover an evolution Operator for multi-physics-agnostic prediction
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Learning Compositional Functions with Transformers from Easy-to-Hard Data
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Microtubules in Martini: Parameterizing a heterogeneous elastic-network towards a mechanically accurate microtubule
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RocketSHP: Ultra-fast Proteome-scale Prediction of Protein Dynamics
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Random batch sum-of-Gaussians algorithm for molecular dynamics simulations of Yukawa systems in three dimensions
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Complex scaling for open waveguides
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Learning Free Terminal Time Optimal Closed-loop Control of Manipulators
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ExEnDiff: An Experiment-Guided Diffusion Model for Protein Conformational Ensemble Generation
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Amortized template matching of molecular conformations from cryoelectron microscopy images using simulation-based inference
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Self-reorganization and Information Transfer in Massive Schools of Fish
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Accurate Error Estimates and Optimal Parameter Selection in Ewald Summation for Dielectrically Confined Coulomb SystemsClick to copy article link
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Error estimate of the u-series method for molecular dynamics simulations
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Designing objects that are invisible to electromagnetic waves
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Neural operator-based super-fidelity: A warm-start approach for accelerating steady-state simulations
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Accelerating Fast Ewald Summation with Prolates for Molecular Dynamics Simulations
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Understanding Input Selectivity in Mamba: Impact on Approximation Power, Memorization, and Associative Recall Capacity
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In-Context Denoising with One-Layer Transformers: Connections between Attention and Associative Memory Retrieval
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BAnG Bidirectional Anchored Generation for Conditional RNA Design
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Distributional Associations vs In-Context Reasoning: A Study of Feed-forward and Attention Layers
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Superfast Direct Inversion of the Nonuniform Discrete Fourier Transform via Hierarchically Semiseparable Least Squares
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Charge distribution and helicity tune the binding of septin's amphipathic helix domain to membranes
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Solving optimal control problems of rigid-body dynamics with collisions using the hybrid minimum principle
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Simulation-based inference of single-molecule experiments
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InstaMap: instant-NGP for cryo-EM density maps
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Counting particles could give wrong probabilities in Cryo-Electron Microscopy
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Random Batch Ewald Method for Dielectrically Confined Coulomb Systems
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Recent Advances in Membrane Protein Simulations
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Sampling From Multiscale Densities With Delayed Rejection Generalized Hamiltonian Monte Carlo
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PLUMED Tutorials: a collaborative, community-driven learning ecosystem
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Level Set Teleportation: An Optimization Perspective
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Fast algorithm for quasi-2D Coulomb systems
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Understanding Factual Recall in Transformers via Associative Memories
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Type-I Superconductors in the Limit as the London Penetration Depth Goes to 0
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Comment on ‘Pressure of Coulomb systems with volume-dependent long-range potentials’
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The ManifoldEM method for cryo-EM: a step-by-step breakdown accompanied by a modern Python implementation
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The ManifoldEM method for cryo-EM: a step-by-step breakdown accompanied by a modern Python implementation
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Accurate close interactions of Stokes spheres using lubrication-adapted image systems