Latest group preprint: “𝐅𝐚𝐬𝐭𝐞𝐫 𝐌𝐨𝐥𝐞𝐜𝐮𝐥𝐚𝐫 𝐃𝐲𝐧𝐚𝐦𝐢𝐜𝐬 𝐰𝐢𝐭𝐡 𝐍𝐞𝐮𝐫𝐚𝐥 𝐍𝐞𝐭𝐰𝐨𝐫𝐤 𝐏𝐨𝐭𝐞𝐧𝐭𝐢𝐚𝐥𝐬 𝐯𝐢𝐚 𝐃𝐢𝐬𝐭𝐢𝐥𝐥𝐞𝐝 𝐌𝐮𝐥𝐭𝐢𝐩𝐥𝐞 𝐓𝐢𝐦𝐞-𝐒𝐭𝐞𝐩𝐩𝐢𝐧𝐠 𝐚𝐧𝐝 𝐍𝐨𝐧-𝐂𝐨𝐧𝐬𝐞𝐫𝐯𝐚𝐭𝐢𝐯𝐞 𝐅𝐨𝐫𝐜𝐞𝐬” which introduces the DMTS-NC approach, a strategy designed to further accelerate atomistic molecular dynamics simulations using foundation neural network models.

👉 https://arxiv.org/abs/2602.14975

We’ve developed a distilled multi-time-step (DMTS) strategy that leverages non-conservative (NC) forces. #compchem #machinelearning