Oxford Machine-Learned Interatomic Potential (OxMLIP) workshop
Machine-learned interatomic potentials (MLIPs) are becoming increasingly central tools in computational materials research, enabling predictive atomistic simulations at scales relevant to practically relevant problems. They are now being used in a growing range of settings, for example in research on battery electrolytes, solar-cell absorbers, and electronic materials.
To help bring this activity together across Oxford's departments, we are launching OxMLIP, a new MLIP interest group within the Oxford Advanced Materials Network. The aim is to provide an internal focal point for the use of MLIPs: supporting knowledge exchange, promoting wider uptake, and helping to connect researchers who develop MLIP methods with those who would like to apply them in their own work.
As part of the launch, we are organising an initial OxMLIP workshop for researchers from across the University. The workshop has two linked aims. The morning session will introduce the field through an overview talk and presentations by early-career research fellows. The afternoon session will focus on practical demonstrations and is aimed particularly at postdoctoral researchers and DPhil students working in atomistic modelling, as well as those interested in how these methods could be used in their own research.
Date: Friday, 29 May 2026
Time: 09.30–17.00
Venue: Reuben College, Parks Road, Oxford OX1 3QP
Registration
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Morning session (9:30 – 12:30)
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9:30 – 9:40
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Dr. Yuxing Zhou
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Welcome remarks
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9:40 – 9:50
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Prof. Nicole Grobert
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Opening remarks
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9:50 – 10:30
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Prof. Volker Deringer
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Invited talk
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10:30 – 11:00
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Dr. Zac Goodwin
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Invited talk
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11:00 – 11:30
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Tea and Coffee
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11:30 – 12:00
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Dr. Veronika Juraskova
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Invited talk
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12:00 – 12:30
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Dr. Sanggyu Chong
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Invited talk
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12:30 – 13:30
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Lunch break
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Afternoon session (13:30 – 17:00)
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13:30 – 14:30
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Natascia Fragapane
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Tutorial 1: Pretrained foundation models: fine-tuning protocols
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14:30 – 15:00
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Yuxing Zhou
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Tutorial 2: Benchmarks and validations
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15:00 – 15:30
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Tea and Coffee
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16:00 – 16:30
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Louise Rosset
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Tutorial 3: Advanced modelling skills: from disordered functional materials to device-scale simulations
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16:30 – 17:00
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Yuxing Zhou
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