3 papers
cs.LG2025
Cross-Modality Controlled Molecule Generation with Diffusion Language Model
Yunzhe Zhang, Yifei Wang, Khanh Vinh Nguyen +1
Current SMILES-based diffusion models for molecule generation typically support only unimodal constraint. They inject conditioning signals at the start of the training process and…
cond-mat.mtrl-sci2025
Chemical Foundation Model Guided Design of High Ionic Conductivity Electrolyte Formulations
Murtaza Zohair, Vidushi Sharma, Eduardo A. Soares +6
Designing optimal formulations is a major challenge in developing electrolytes for the next generation of rechargeable batteries due to the vast combinatorial design space and comp…
cs.LG2024
Improving Electrolyte Performance for Target Cathode Loading Using Interpretable Data-Driven Approach
Vidushi Sharma, Andy Tek, Khanh Nguyen +4
Higher loading of active electrode materials is desired in batteries, especially those based on conversion reactions, for enhanced energy density and cost efficiency. However, incr…