Search Results for author:
Found 4 papers, 3 papers with code
Transformers are efficient hierarchical chemical graph learners
We demonstrate SubFormer on benchmarks for predicting molecular properties from chemical structures and show that it is competitive with state-of-the-art graph transformers at a fraction of the computational cost, with training times on the order of minutes on a consumer-grade graphics card.
Inexact iterative numerical linear algebra for neural network-based spectral estimation and rare-event prediction
Understanding dynamics in complex systems is challenging because there are many degrees of freedom, and those that are most important for describing events of interest are often not obvious.
A strong non-equilibrium bound for sorting of crosslinkers on growing biopolymers
Understanding the role of non-equilibrium driving in self-organization is crucial for developing a predictive description of biological systems, yet it is impeded by their complexity.
Soft Condensed Matter Statistical Mechanics
Flow-dependent unfolding and refolding of an RNA by nonequilibrium umbrella sampling
To solve this problem, enhanced sampling methods have been developed that divide a phase space into regions and integrate trajectory segments in each region.
Statistical Mechanics Soft Condensed Matter Biomolecules Computation
