4 papers
An AI system to help scientists write expert-level empirical software
Eser Aygün, Anastasiya Belyaeva, Gheorghe Comanici +39
The cycle of scientific discovery is frequently bottlenecked by the slow, manual creation of software to support computational experiments\cite{hannay2009how}. To address this, we…
General Purpose Inverse Design of Heterogeneous Finite-Sized Assemblies
Livia A. J. Guttieres, Ryan K. Krueger, Remi Drolet +1
Designing heterogeneous, self-assembling systems is a central challenge in soft matter and biology. We present a framework that uses gradient-based optimization to invert an analyt…
Differentiable Folding for Nearest Neighbor Model Optimization
Ryan K. Krueger, Sharon Aviran, David H. Mathews +2
The Nearest Neighbor model is the thermodynamic model of RNA secondary structure formation and is a cornerstone of RNA structure prediction and sequence design.…
Fitting Coarse-Grained Models to Macroscopic Experimental Data via Automatic Differentiation
Ryan K. Krueger, Megan C. Engel, Ryan Hausen +1
Developing physics-based models for molecular simulation requires fitting many unknown parameters to diverse experimental datasets. Traditionally, this process is piecemeal and dif…