From the 1 of 9 linked papers with an AI index.
10 papers
Generalised Robust Bayes for Joint Inference of Model and Contamination
Masahiro Fujisawa, Masaki Adachi, Takuo Matsubara
The paper proposes Hӧlder-Bayes, a generalized Bayesian framework that jointly infers model parameters and the proportion of contaminated data, providing built‑in outlier detection…
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…
Scalable Valuation of Human Feedback through Provably Robust Model Alignment
Masahiro Fujisawa, Masaki Adachi, Michael A. Osborne
Despite the importance of aligning language models with human preferences, crowd-sourced human feedback is often noisy -- for example, preferring less desirable responses -- posing…