5 papers
Do Coding Agents Deceive Us? Detecting and Preventing Cheating via Capped Evaluation with Randomized Tests
Thanawat Lodkaew, Johannes Ackermann, Soichiro Nishimori +3
A growing failure mode in agent evaluation and training is that models can achieve high evaluation scores by exploiting shortcuts instead of solving the intended task, producing de…
Lang2MLIP: End-to-End Language-to-Machine Learning Interatomic Potential Development with Autonomous Agentic Workflows
Wenwen Li, Yuki Orimo, Nontawat Charoenphakdee
Developing machine learning interatomic potentials (MLIPs) for complex materials systems remains challenging because it requires expertise in atomistic simulations, machine learnin…
Virtual Human Generative Model: Masked Modeling Approach for Learning Human Characteristics
Kenta Oono, Nontawat Charoenphakdee, Kotatsu Bito +14
Virtual Human Generative Model (VHGM) is a generative model that approximates the joint probability over more than 2000 human healthcare-related attributes. This paper presents the…
P-DRUM: Post-hoc Descriptor-based Residual Uncertainty Modeling for Machine Learning Potentials
Shih-Peng Huang, Nontawat Charoenphakdee, Yuta Tsuboi +2
Ensemble method is considered the gold standard for uncertainty quantification (UQ) in machine learning interatomic potentials (MLIPs). However, their high computational cost can l…
LightPFP: A Lightweight Route to Ab Initio Accuracy at Scale
Wenwen Li, Nontawat Charoenphakdee, Yong-Bin Zhuang +5
Atomistic simulation methods have evolved through successive computational levels, each building upon more fundamental approaches: from quantum mechanics to density functional theo…