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physics.chem-ph2026
Fixed-Dimensional Latent Flow for Generating Variable-Size 3D Molecules
Weichi Yao, Cameron Gruich, Bryan R. Goldsmith +1
Molecular size is intrinsically linked to composition, structure, and properties, but most 3D molecular generators treat size as a predefined input rather than a quantity to be gen…
cs.LG2026
Problems with Chinchilla Approach 2: Systematic Biases in IsoFLOP Parabola Fits
Eric Czech, Zhiwei Xu, Yael Elmatad +2
Chinchilla Approach 2 is among the most widely used methods for fitting neural scaling laws. Its parabolic approximation introduces systematic biases in compute-optimal allocation…
stat.ML2026
Goal-Oriented Influence-Maximizing Data Acquisition for Learning and Optimization
Weichi Yao, Bianca Dumitrascu, Bryan R. Goldsmith +1
Active data acquisition is central to many learning and optimization tasks in deep neural networks, yet remains challenging because most approaches rely on predictive uncertainty e…