1 citations · 1 across the 5 of their papers we have counts for
6 papers
OxiGen: Oxidation-State-Aware Crystal Generation
Dylan John, Kim E. Jelfs, Alex M. Ganose +1
Generative models have the potential to accelerate inorganic materials discovery by enabling inverse design, but generating experimentally realisable crystals remains challenging.…
Autoregressive latent diffusion for 3D molecule generation
Federico Ottomano, Gaopeng Ren, Yingzhen Li +2
Three-dimensional (3D) molecule generation has been dominated by diffusion models, which achieve strong generation quality but typically require molecular size to be specified (or…
PolyMon: A Unified Framework for Polymer Property Prediction
Gaopeng Ren, Yijie Yang, Jiajun Zhou +1
Accurate prediction of polymer properties is essential for materials design, but remains challenging due to data scarcity, diverse polymer representations, and the lack of systemat…
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…
Applying Multi-Fidelity Bayesian Optimization in Chemistry: Open Challenges and Major Considerations
Edmund Judge, Mohammed Azzouzi, Austin M. Mroz +2
Multi fidelity Bayesian optimization (MFBO) leverages experimental and or computational data of varying quality and resource cost to optimize towards desired maxima cost effectivel…
PolyCL: Contrastive Learning for Polymer Representation Learning via Explicit and Implicit Augmentations
Jiajun Zhou, Yijie Yang, Austin M. Mroz +1
Polymers play a crucial role in a wide array of applications due to their diverse and tunable properties. Establishing the relationship between polymer representations and their pr…