Publications (4)
Comparative Analysis of search Approaches to Discover Donor Molecules for Organic Solar Cells
Mohammed Azzouzi, Steven Bennett, Victor Posligua +3
Identifying organic molecules with desirable properties from the extensive chemical space can be challenging, particularly when property evaluation methods are time-consuming and r…
Orb: A Fast, Scalable Neural Network Potential
Mark Neumann, James Gin, Benjamin Rhodes +5
We introduce Orb, a family of universal interatomic potentials for atomistic modelling of materials. Orb models are 3-6 times faster than existing universal potentials, stable unde…
Facile Optimization of Combinatorial Sputtering Processes with Arbitrary Numbers of Components for Targeted Compositions
Shelby Sutton Fields, Christopher David White, Keith Knipling +1
Combinatorial sputtering is a physical vapor deposition method that enables the high-throughput synthesis of compositionally varied thin films. Using this technique, the effects of…
Mofasa: A Step Change in Metal-Organic Framework Generation
Vaidotas Simkus, Anders Christensen, Steven Bennett +5
Mofasa is an all-atom latent diffusion model with state-of-the-art performance for generating Metal-Organic Frameworks (MOFs). These are highly porous crystalline materials used to…