382 citations · 392 across the 2 of their papers we have counts for
2 papers
cs.LG2019★ 10 cited
Predicting retrosynthetic pathways using a combined linguistic model and hyper-graph exploration strategy
Philippe Schwaller, Riccardo Petraglia, Valerio Zullo +6
We present an extension of our Molecular Transformer architecture combined with a hyper-graph exploration strategy for automatic retrosynthesis route planning without human interve…
physics.chem-ph2018★ 382 cited
i-PI 2.0: A Universal Force Engine for Advanced Molecular Simulations
Venkat Kapil, Mariana Rossi, Ondrej Marsalek +23
Progress in the atomic-scale modelling of matter over the past decade has been tremendous. This progress has been brought about by improvements in methods for evaluating interatomi…