3 papers
physics.chem-ph2026
Pushing the limits of one-dimensional NMR spectroscopy for automated structure elucidation using artificial intelligence
Frank Hu, Jonathan M. Tubb, Dimitris Argyropoulos +5
One-dimensional NMR spectroscopy is one of the most widely used techniques for the characterization of organic compounds and natural products. For molecules with up to 36 non-hydro…
math.CO2026
Reducible Iterated Graph Systems: multiscale-freeness and multifractals
Nero Ziyu Li, Frank Xin Hu, Thomas Britz
Iterated Graph Systems (IGS) transplant ideas from fractal geometry into graph theory. Building on this framework, we extend Edge IGS from the primitive to the reducible setting. W…
cs.LG2025
Aligning Transformers with Continuous Feedback via Energy Rank Alignment
Shriram Chennakesavalu, Frank Hu, Sebastian Ibarraran +1
Searching through chemical space is an exceptionally challenging problem because the number of possible molecules grows combinatorially with the number of atoms. Large, autoregress…