output
20182025
most citedRapid and accurate molecular deprotonation energies from quantum alchemy

27 citations

researchers with a paper here

Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.

collaborating institutions

5 papers

cond-mat.supr-con2025★ 10 cited

Charting the landscape of Bardeen-Cooper-Schrieffer superconductors in experimentally known compounds

Marnik Bercx, Samuel Poncé, Yiming Zhang +8

We perform a high-throughput computational search for novel phonon-mediated superconductors, starting from the Materials Cloud 3-dimensional structure database of experimentally kn…

cond-mat.str-el2023★ 4 cited

Influence of oxygen on electronic correlation and transport in iron in the outer Earth's core

German G. Blesio, Leonid V. Pourovskii, Markus Aichhorn +3

Knowing the transport properties of iron under realistic conditions present in the Earth's core is essential for the geophysical modeling of Earth's magnetic field generation. Besi…

cs.CL2022★ 12 cited

Parameter-Efficient Abstractive Question Answering over Tables or Text

Vaishali Pal, Evangelos Kanoulas, Maarten de Rijke

A long-term ambition of information seeking QA systems is to reason over multi-modal contexts and generate natural answers to user queries. Today, memory intensive pre-trained lang…

physics.chem-ph2019★ 27 cited

Rapid and accurate molecular deprotonation energies from quantum alchemy

Guido Falk von Rudorff, O. Anatole von Lilienfeld

We assess the applicability of Alchemical Perturbation Density Functional Theory (APDFT) for quickly and accurately estimating deprotonation energies. We have considered all possib…

cs.IR2018★ 1 cited

Large-Scale Validation of Hypothesis Generation Systems via Candidate Ranking

Justin Sybrandt, Michael Shtutman, Ilya Safro

The first step of many research projects is to define and rank a short list of candidates for study. In the modern rapidity of scientific progress, some turn to automated hypothesi…