Directly learning molecular dynamics!

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

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!

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

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

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

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