2 papers
physics.chem-ph2026
Transferable Implicit Solvent Machine Learning Potential for Drugs and Proteins Approaching Ab Initio Accuracy
Jan Eckwert, Julija Zavadlav
Machine learning interatomic potentials (MLPs) have revolutionized atomistic modeling, offering the potential to replace traditional methods like Density Functional Theory (DFT). H…
cs.LG2026
Coarse-Grained Boltzmann Generators
Weilong Chen, Bojun Zhao, Jan Eckwert +1
Sampling equilibrium molecular configurations from the Boltzmann distribution is a longstanding challenge. Boltzmann Generators (BGs) address this by combining exact-likelihood gen…