no code implementations • 28 Feb 2024 • Lingkai Kong, Yuanqi Du, Wenhao Mu, Kirill Neklyudov, Valentin De Bortoli, Haorui Wang, Dongxia Wu, Aaron Ferber, Yi-An Ma, Carla P. Gomes, Chao Zhang
To constrain the optimization process to the data manifold, we reformulate the original optimization problem as a sampling problem from the product of the Boltzmann distribution defined by the objective function and the data distribution learned by the diffusion model.
no code implementations • 11 Aug 2023 • Lingkai Kong, Wenhao Mu, Jiaming Cui, Yuchen Zhuang, B. Aditya Prakash, Bo Dai, Chao Zhang
However, existing end-to-end DFL methods are hindered by three significant bottlenecks: model mismatch error, sample average approximation error, and gradient approximation error.
2 code implementations • 14 Jun 2023 • Yinghao Li, Lingkai Kong, Yuanqi Du, Yue Yu, Yuchen Zhuang, Wenhao Mu, Chao Zhang
While some studies have included UQ to improve molecular pre-trained models, the process of selecting suitable backbone and UQ methods for reliable molecular uncertainty estimation remains underexplored.