2 papers
physics.chem-ph2025
MLIP Arena: Advancing Fairness and Transparency in Machine Learning Interatomic Potentials via an Open, Accessible Benchmark Platform
Yuan Chiang, Tobias Kreiman, Christine Zhang +11
Machine learning interatomic potentials (MLIPs) have revolutionized molecular and materials modeling, but existing benchmarks suffer from data leakage, limited transferability, and…
cs.LG2025
Transformers Discover Molecular Structure Without Graph Priors
Tobias Kreiman, Yutong Bai, Fadi Atieh +3
Graph Neural Networks (GNNs) are the dominant architecture for molecular machine learning, particularly for molecular property prediction and machine learning interatomic potential…