7th MACSMIN 2026: Mathematics and Computer Science for Materials Innovation
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The MACSMIN logo includes the basic examples of the rock-salt cubic crystal, the benzene ring, and a blue wave containing a local maximum and a local minimum. |
- Dates: 26-29 May 2026 in a hybrid form in the Materials Innovation Factory, Liverpool, UK.
- Organisers: Data Science group including Vitaliy Kurlin, Olga Anosova, and Dan Widdowson.
- The registration is free: e-mail Vitaliy Kurlin, see the the travel information for Liverpool (UK).
- Invited speakers (in alphabetical order)
- Simon Billinge (University of California Santa Barbara, US)
- Pavel Buividovich (Mathematics, University of Liverpool, UK)
- Richard Catlow FRS (University College London, UK)
- Daniel Colquitt (Mathematics, University of Liverpool, UK)
- Wolfgang Hornfeck (Institute of Physics, Czech Academy of Sciences)
- Thérèse Malliavin (University of Lorraine, France)
- Greg McColm (University of South Florida, US)
- Berthold Stoeger (TU Wien, Austria)
- Alessandro Troisi (Chemistry, University of Liverpool, UK)
- Talks on advances in Geometric Data Science will be given by Daniel Widdowson, Olga Anosova, Yury Elkin, Ziqiu Jiang, Surya Majumder, and Vitaliy Kurlin.
- If you would like to give a talk in person, please e-mail your title and abstract (max 300 words) to Vitaliy Kurlin before 13th April 2026. We might have a few slots for short 20-min talks.
- All talks will be aimed for a broad audience of scientists including PhD students and postdocs.
- Related meetings: mini-symposium Computational Data Science of Nanostructures (6 hours) at the SIAM annual meeting on July 28 - August 1, 2025 in Montreal: part 1, part 2, part 3.
- The AMS session on Open Problems in Geometric Data Science at JMM 2026, Washington DC.
- The ICERM workshop Rigidity Theory meets Geometric Data Science for applications in chemistry and biology on 6-10 July 2026, Brown University, Providence (US).
- The regular MIF++ seminar is a continuous version of the annual MACSMIN.
- Past meetings of the MACSMIN series: 2025, 2024, 2023, 2022, 2021, 2020.
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Abstracts of talks (exact times will be fixed in April)
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- Thérèse Malliavin (University of Lorraine, France)
- Title. Influence of Stereochemistry in a Local Approach for Calculating Protein Conformations.
- Abstract. Prediction of conformations for intrinsically disordered proteins is mostly based on local structure information, at the contrary of folded protein structure prediction, in which the use of local conformational information is coupled with long- range distance restraints obtained from sequence alignments. The interval Branch-and-Prune algorithm permits to calculate protein conformations using only local conformations knowledge. In that case, the efficiency of calculation is directly related to the knowledge of stereochemistry (bond angles and ω dihedral angles) along the protein sequence and is particularly sensitive to the variations of the dihedral angles ω (da Rocha et al, 2024). The impact of stereochemistry variations is particularly strong in the case of protein topologies defined from numerous long-range restraints, as in the case of protein of β secondary structures. Machine learning methods for classifying ω values would thus be very useful in the frame of conformation prediction for disordered proteins. The prediction of dihedral angles φ and ψ from their sequences has been widely studied in the literature, but the prediction of ω angles has been less explored because it presents more difficulties (Keck et al, 2025). In particular, these angles vary in narrower intervals than the other dihedral angles of the backbone. In addition, random variations of ω angles are produced by the fit of the protein conformations to the X-ray electronic density due to the noise present in the density. Using the interval Branch-and-Prune, we intend to induce a correlation between backbone angles, to improve the efficiency of prediction by Support Vector Machine (SVM), while minimizing the backbone drift induced by modify the angle values. The effects of angle modifications on the prediction of ω angles within sets of homologous proteins and within CATH families of structures, will be presented.
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References:
(da Rocha et al, 2024) da Rocha W, Liberti L, Mucherino A, Malliavin TE. Influence of Stereochemistry in a Local Approach for Calculating Protein Conformations. J Chem Inf Model. 2024 Dec 9;64(23):8999-9008. doi: 10.1021/acs.jcim.4c01232.
(Keck et al, 2025) Keck U, Guermeur Y, Malliavin TE. Effectiveness of Support Vector Machines for the prediction of dihedral angles $\omega$ in proteins. Nancy Computational Structural Biology (NCSB) meeting, 19 June 2025, Nancy.
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Travel information: venue, accommodation, trains, and flights
- All talks in person will be in the ground floor boardroom in the Materials Innovation Factory (MIF), Liverpool, UK. Address: 51 Oxford street, building 807 in the grid cell F5 on the campus map. The building has a secure entrance, so we will let the reception know about MACSMIN participants. The MIF is 15 min on foot from the Liverpool Lime Street station.
- If you contact us in advance, we can help with booking hotels. One option is the Liner hotel in a quiet street close to the Liverpool Lime Street main rail station. Explore other good hotels and attractions on the website visit Liverpool.
- The city has the Liverpool John Lennon airport with convenient buses to the centre. The larger Manchester airport has the train station with direct 90-min trains to the Liverpool Lime Street station. Check flights to nearby airports at Skyscanner.
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