160 citations · 643 across the 19 of their papers we have counts for
3 papers · 1 filter
A community-powered search of machine learning strategy space to find NMR property prediction models
Lars A. Bratholm, Will Gerrard, Brandon Anderson +26
The rise of machine learning (ML) has created an explosion in the potential strategies for using data to make scientific predictions. For physical scientists wishing to apply ML st…
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…
Subtle Sensing: Detecting Differences in the Flexibility of Virtually Simulated Molecular Objects
Rhoslyn Roebuck Williams, Xan Varcoe, Becca R. Glowacki +3
During VR demos we have performed over last few years, many participants (in the absence of any haptic feedback) have commented on their perceived ability to 'feel' differences bet…