85 citations · 131 across the 12 of their papers we have counts for
4 papers · 1 filter
Domain-agnostic and Multi-level Evaluation of Generative Models
Girmaw Abebe Tadesse, Jannis Born, Celia Cintas +4
While the capabilities of generative models heavily improved in different domains (images, text, graphs, molecules, etc.), their evaluation metrics largely remain based on simplifi…
Toward Human-AI Co-creation to Accelerate Material Discovery
Dmitry Zubarev, Carlos Raoni Mendes, Emilio Vital Brazil +5
There is an increasing need in our society to achieve faster advances in Science to tackle urgent problems, such as climate changes, environmental hazards, sustainable energy syste…
Topology-Driven Generative Completion of Lacunae in Molecular Data
Dmitry Yu. Zubarev, Petar Ristoski
We introduce an approach to the targeted completion of lacunae in molecular data sets which is driven by topological data analysis, such as Mapper algorithm. Lacunae are filled in…
Sample-Efficient Generation of Novel Photo-acid Generator Molecules using a Deep Generative Model
Samuel C. Hoffman, Vijil Chenthamarakshan, Dmitry Yu. Zubarev +2
Photo-acid generators (PAGs) are compounds that release acids ( ions) when exposed to light. These compounds are critical components of the photolithography processes that are…