108 citations · 212 across the 2 of their papers we have counts for
3 papers
Training atomic neural networks using fragment-based data generated in virtual reality
Silvia Amabilino, Lars A. Bratholm, Simon J. Bennie +2
The ability to understand and engineer molecular structures relies on having accurate descriptions of the energy as a function of atomic coordinates. Here we outline a new paradigm…
Interactive molecular dynamics in virtual reality from quantum chemistry to drug binding: An open-source multi-person framework
Michael O'Connor, Simon J. Bennie, Helen M. Deeks +7
As molecular scientists have made progress in their ability to engineer nano-scale molecular structure, we are facing new challenges in our ability to engineer molecular dynamics (…
Training neural nets to learn reactive potential energy surfaces using interactive quantum chemistry in virtual reality
Silvia Amabilino, Lars A. Bratholm, Simon J. Bennie +3
Whilst the primary bottleneck to a number of computational workflows was not so long ago limited by processing power, the rise of machine learning technologies has resulted in a pa…