101 citations · 409 across the 32 of their papers we have counts for
4 papers · 1 filter
Uncovering Neural Scaling Laws in Molecular Representation Learning
Dingshuo Chen, Yanqiao Zhu, Jieyu Zhang +5
Molecular Representation Learning (MRL) has emerged as a powerful tool for drug and materials discovery in a variety of tasks such as virtual screening and inverse design. While th…
MUBen: Benchmarking the Uncertainty of Molecular Representation Models
Yinghao Li, Lingkai Kong, Yuanqi Du +4
Large molecular representation models pre-trained on massive unlabeled data have shown great success in predicting molecular properties. However, these models may tend to overfit t…
Accurate transition state generation with an object-aware equivariant elementary reaction diffusion model
Chenru Duan, Yuanqi Du, Haojun Jia +1
Transition state (TS) search is key in chemistry for elucidating reaction mechanisms and exploring reaction networks. The search for accurate 3D TS structures, however, requires nu…
GAUCHE: A Library for Gaussian Processes in Chemistry
Ryan-Rhys Griffiths, Leo Klarner, Henry B. Moss +24
We introduce GAUCHE, a library for GAUssian processes in CHEmistry. Gaussian processes have long been a cornerstone of probabilistic machine learning, affording particular advantag…