5 papers · 1 filter
Generalised Robust Bayes for Joint Inference of Model and Contamination
Masahiro Fujisawa, Masaki Adachi, Takuo Matsubara
Robust generalised Bayesian methods protect parameter inference from contamination but do not generally infer its proportion or identify individual outliers. We propose Hölder--Bay…
LLM-Guided Test-Time Discovery of Quantum-Chemical Approximation Algorithms
Masaya Hagai, Yuta Suzuki, Tomoya Murata +2
Quantum chemistry simulations underpin modern materials discovery, yet their impact is limited by steep computational cost and dependence on fixed approximation schemes. Foundation…
LapidaryEngine: Fully Conversational Crystal Generation
Yusei Ito, Yuta Suzuki, Tomoya Murata +1
The emergence of Large Language Models (LLMs) has inspired the vision of generating bespoke crystal materials directly from natural-language instructions, enabling users to design…
Regret Analysis of Guided Diffusion for Black-Box Optimization over Structured Inputs
Masaki Adachi, Anita Yang, Yakun Wang +1
Guided-diffusion black-box optimization (BO) has shown strong empirical performance on structured design problems such as molecules and crystals, but its regret behavior remains po…
Open-Ended Task Discovery via Bayesian Optimization
Masaki Adachi, Yuta Suzuki, Juliusz Ziomek
When applying Bayesian optimization (BO) to scientific workflow, a major yet often overlooked source of uncertainty is the task itself -- namely, what to optimize and how to evalua…