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Directly learning molecular dynamics!

2024-07-17

GICnet models are analytical representation of molecules and chemical reactions in four-dimensional spacetime!

第三届化学键与AI分子模拟XACS研讨会在郑州成功举办

2024-07-16

第三届化学键与AI分子模拟XACS研讨会(XACSW-2024)在郑州大学成功举办。

Simulating ambimodal reactions online!

2024-07-10

Here we will show how to perform simulations of ambimodal reactions routinely and accurately within one–two hours online!

Active learning for building data-efficient machine learning potentials

2024-07-03

We have recently developed the physics-informed active learning protocol for efficient data sampling and training potentials from scratch as described in this preprint.

Supercharge your computational chemistry with the universal and updatable AI models

2024-06-26

we provide the platform with universal and updatable AI models – UAIQM for short.

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