308 citations · 595 across the 8 of their papers we have counts for
8 papers
Dynamic language model representations for multi-objective reaction optimisation
Joshua W. Sin, David Ming Segura, Bojana Ranković +8
Optimising chemical reactions across multiple objectives, such as yield, selectivity, and safety, is central to chemical synthesis, and model-driven approaches depend critically on…
APPA : Agentic Preformulation Pathway Assistant
Julius Lange, Leonid Komissarov, Nicole Wyttenbach +1
The design and development of effective drug formulations is a critical process in pharmaceutical research, particularly for small molecule active pharmaceutical ingredients. This…
Automatic solid form classification in pharmaceutical drug development
Julius Lange, Leonid Komissarov, Rene Lang +2
In materials and pharmaceutical development, rapidly and accurately determining the similarity between X-ray powder diffraction (XRPD) measurements is crucial for efficient solid f…
Exploring the robust extrapolation of high-dimensional machine learning potentials
Claudio Zeni, Andrea Anelli, Aldo Glielmo +1
We show that, contrary to popular assumptions, predictions from machine learning potentials built upon high-dimensional atom-density representations almost exclusively occur in reg…
Learning the electronic density of states in condensed matter
Chiheb Ben Mahmoud, Andrea Anelli, Gábor Csányi +1
The electronic density of states (DOS) quantifies the distribution of the energy levels that can be occupied by electrons in a quasiparticle picture, and is central to modern elect…
A Bayesian approach to NMR crystal structure determination
Edgar A. Engel, Andrea Anelli, Albert Hofstetter +3
Nuclear Magnetic Resonance (NMR) spectroscopy is particularly well-suited to determine the structure of molecules and materials in powdered form. Structure determination usually pr…