4 papers
Multi-Persona Debate System for Automated Scientific Hypothesis Generation
Jaeha Oh, Byungchan Kim, Ju Li +2
Modern scientific discovery is bottlenecked not by data scarcity, but by the inability to synthesize fragmented knowledge into actionable hypotheses. This challenge is especially a…
Leveraging neural network interatomic potentials for a foundation model of chemistry
So Yeon Kim, Yang Jeong Park, Ju Li
Large-scale foundation models, including neural network interatomic potentials (NIPs) in computational materials science, have demonstrated significant potential. However, despite…
Frankenstein Optimizer: Harnessing the Potential by Revisiting Optimization Tricks
Chia-Wei Hsu, Nien-Ti Tsou, Yu-Cheng Chen +2
Gradient-based optimization drives the unprecedented performance of modern deep neural network models across diverse applications. Adaptive algorithms have accelerated neural netwo…
Contrastive Learning of English Language and Crystal Graphs for Multimodal Representation of Materials Knowledge
Yang Jeong Park, Mayank Kumaran, Chia-Wei Hsu +2
Artificial intelligence (AI) is increasingly used for the inverse design of materials, such as crystals and molecules. Existing AI research on molecules has integrated chemical str…