Publications
Selected publications
- Differential guest location by host dynamics enhances propylene/propane separation in a metal-organic framework (Journal article - 2020)
- Chemical control of structure and guest uptake by a conformationally mobile porous material (Journal article - 2019)
- High-throughput screening of metal-organic frameworks for kinetic separation of propane and propene (Journal article - 2020)
2025
Discovery of Crystalline Inorganic Solids in the Digital Age.
Antypov, D., Vasylenko, A., Collins, C. M., Daniels, L. M., Darling, G. R., Dyer, M. S., . . . Rosseinsky, M. J. (2025). Discovery of Crystalline Inorganic Solids in the Digital Age.. Acc Chem Res. doi:10.1021/acs.accounts.4c00694
Establishing Deep InfoMax as an effective self-supervised learning methodology in materials informatics
Moran, M., Gaultois, M. W., Gusev, V. V., Antypov, D., & Rosseinsky, M. J. (n.d.). Establishing Deep InfoMax as an effective self-supervised learning methodology in materials informatics. Digital Discovery, 4(3), 790-811. doi:10.1039/d4dd00202d
Discovering trends in big data: general discussion.
Albornoz, R. V., Antypov, D., Blanke, G., Borges, I., Marulanda Bran, A., Cheung, J., . . . Wu, R. (2025). Discovering trends in big data: general discussion.. Faraday discussions, 256(0), 520-550. doi:10.1039/d4fd90063d
Digital Features of Chemical Elements Extracted from Local Geometries in Crystal Structures
Vasylenko, A., Antypov, D., Schewe, S., Daniels, L. M., Claridge, J. B., Dyer, M. S., & Rosseinsky, M. J. (n.d.). Digital Features of Chemical Elements Extracted from Local Geometries in Crystal Structures. Digital Discovery. doi:10.1039/d4dd00346b
2024
Hierarchical Supervised Monte Carlo Ensemble Learning
Ursani, Z., Antypov, D., Atkinson, K., Clymo, J., Dyer, M., Rosseinsky, M., . . . Vasylenko, A. (2024). Hierarchical Supervised Monte Carlo Ensemble Learning. In 2024 International Conference on Machine Learning and Applications (ICMLA) (pp. 1764-1771). IEEE. doi:10.1109/icmla61862.2024.00272
The Theory of Probabilistic Hierarchical Supervised Ensemble Learning
Ursani, Z., Antypov, D., Atkinson, K., Clymo, J., Dyer, M., Rosseinsky, M., . . . Vasylenko, A. (2024). The Theory of Probabilistic Hierarchical Supervised Ensemble Learning. In 2024 International Conference on Machine Learning and Applications (ICMLA) (pp. 1182-1187). IEEE. doi:10.1109/icmla61862.2024.00182
Recognition and order of multiple sidechains by metal–organic framework enhances the separation of hexane isomers
Markad, D., Kershaw Cook, L. J., Pétuya, R., Yan, Y., Gilford, O., Verma, A., . . . Rosseinsky, M. J. (2024). Recognition and order of multiple sidechains by metal–organic framework enhances the separation of hexane isomers. Angewandte Chemie, 136(50). doi:10.1002/ange.202411960
Accelerating metal–organic framework discovery <i>via</i> synthesisability prediction: the MFD evaluation method for one-class classification models
Zhang, C., Antypov, D., Rosseinsky, M. J., & Dyer, M. S. (n.d.). Accelerating metal–organic framework discovery <i>via</i> synthesisability prediction: the MFD evaluation method for one-class classification models. Digital Discovery, 3(12), 2509-2522. doi:10.1039/d4dd00161c
Accelerating Metal-Organic Framework Discovery via Synthesisability Prediction: The MFD Evaluation Method for One-Class Classification Models
Statistically derived proxy potentials accelerate geometry optimization of crystal structures.
Antypov, D., Collins, C. M., Vasylenko, A., Gusev, V., Gaultois, M. W., Darling, G. R., . . . Rosseinsky, M. J. (2024). Statistically derived proxy potentials accelerate geometry optimization of crystal structures.. Chemphyschem : a European journal of chemical physics and physical chemistry, e202400254. doi:10.1002/cphc.202400254
Statistical Proxy Potentials
Antypov, D., Collins, C., Vasylenko, A., Gusev, V., Darling, G., Dyer, M., & Rosseinsky, M. (n.d.). Statistical Proxy Potentials. doi:10.17638/datacat.liverpool.ac.uk/1730
Superionic lithium transport via multiple coordination environments defined by two-anion packing
Han, G., Vasylenko, A., Daniels, L. M., Collins, C. M., Corti, L., Chen, R., . . . Rosseinsky, M. J. (2024). Superionic lithium transport via multiple coordination environments defined by two-anion packing. Science, 383(6684), 739-745. doi:10.1126/science.adh5115
2023
Element selection for functional materials discovery by integrated machine learning of elemental contributions to properties
Vasylenko, A., Antypov, D., Gusev, V. V., Gaultois, M. W., Dyer, M. S., & Rosseinsky, M. J. (2023). Element selection for functional materials discovery by integrated machine learning of elemental contributions to properties. NPJ COMPUTATIONAL MATERIALS, 9(1). doi:10.1038/s41524-023-01072-x
Statistically derived proxy potentials accelerate geometry optimisation of crystal structures
Reinforcement Learning in Crystal Structure Prediction
Zamaraeva, E., Collins, C. M., Antypov, D., Gusev, V. V., Savani, R., Dyer, M. S., . . . Spirakis, P. G. (n.d.). Reinforcement Learning in Crystal Structure Prediction. Digital Discovery. doi:10.1039/d3dd00063j
Optimality Guarantees for Crystal Structure Prediction
Adamson, D., Gusev, V. V., Deligkas, A., Antypov, D., Collins, C. M., Krysta, P., . . . Rosseinsky, M. J. (2023). Optimality Guarantees for Crystal Structure Prediction. Nature. doi:10.1038/s41586-023-06071-y
Recognition and order of multiple sidechains by a porous framework enhances molecular separation
Markad, D., Kershaw Cook, L., Pétuya, R., Yan, Y., Gilford, O., Verma, A., . . . Rosseinsky, M. (n.d.). Recognition and order of multiple sidechains by a porous framework enhances molecular separation. doi:10.17638/datacat.liverpool.ac.uk/2203
Reinforcement Learning in Crystal Structure Prediction
2022
Element selection for functional materials discovery by integrated machine learning of elemental contributions to properties
Machine-Learning Prediction of Metal-Organic Framework Guest Accessibility from Linker and Metal Chemistry
Petuya, R., Durdy, S., Antypov, D., Gaultois, M. W., Berry, N. G., Darling, G. R., . . . Rosseinsky, M. J. (2022). Machine-Learning Prediction of Metal-Organic Framework Guest Accessibility from Linker and Metal Chemistry. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 61(9). doi:10.1002/anie.202114573
Machine‐Learning Prediction of Metal–Organic Framework Guest Accessibility from Linker and Metal Chemistry
Pétuya, R., Durdy, S., Antypov, D., Gaultois, M. W., Berry, N. G., Darling, G. R., . . . Rosseinsky, M. J. (2022). Machine‐Learning Prediction of Metal–Organic Framework Guest Accessibility from Linker and Metal Chemistry. Angewandte Chemie, 134(9). doi:10.1002/ange.202114573
Element selection for functional materials discovery by integrated machine learning of elemental contributions to properties
2021
High-Throughput Discovery of a Rhombohedral Twelve-Connected Zirconium-Based Metal-Organic Framework with Ordered Terephthalate and Fumarate Linkers
Tollitt, A. M., Vismara, R., Daniels, L. M., Antypov, D., Gaultois, M. W., Katsoulidis, A. P., & Rosseinsky, M. J. (2021). High-Throughput Discovery of a Rhombohedral Twelve-Connected Zirconium-Based Metal-Organic Framework with Ordered Terephthalate and Fumarate Linkers. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 60(52), 26939-26946. doi:10.1002/anie.202108150
High‐Throughput Discovery of a Rhombohedral Twelve‐Connected Zirconium‐Based Metal‐Organic Framework with Ordered Terephthalate and Fumarate Linkers
Tollitt, A. M., Vismara, R., Daniels, L. M., Antypov, D., Gaultois, M. W., Katsoulidis, A. P., & Rosseinsky, M. J. (2021). High‐Throughput Discovery of a Rhombohedral Twelve‐Connected Zirconium‐Based Metal‐Organic Framework with Ordered Terephthalate and Fumarate Linkers. Angewandte Chemie, 133(52), 27145-27152. doi:10.1002/ange.202108150
Theory and modelling: general discussion
Antypov, D., Au, V. K. -M., Cooley, I., Coudert, F. -X., D'Alessandro, D. M., Li, Q., . . . Besley, E. (2021). Theory and modelling: general discussion. FARADAY DISCUSSIONS, 231(0), 258-265. doi:10.1039/d1fd90057a
2020
Differential guest location by host dynamics enhances propylene/propane separation in a metal-organic framework
Antypov, D., Shkurenko, A., Bhatt, P. M., Belmabkhout, Y., Adil, K., Cadiau, A., . . . Dyer, M. S. (2020). Differential guest location by host dynamics enhances propylene/propane separation in a metal-organic framework. Nature Communications, 11(1). doi:10.1038/s41467-020-19207-9
High-throughput screening of metal-organic frameworks for kinetic separation of propane and propene
Pramudya, Y., Bonakala, S., Antypov, D., Bhatt, P. M., Shkurenko, A., Eddaoudi, M., . . . Dyer, M. S. (2020). High-throughput screening of metal-organic frameworks for kinetic separation of propane and propene. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22(40), 23073-23082. doi:10.1039/d0cp03790g
Amino Acid Residues Determine the Response of Flexible Metal-Organic Frameworks to Guests
Yan, Y., Carrington, E. J., Petuya, R., Whitehead, G. F. S., Verma, A., Hylton, R. K., . . . Rosseinsky, M. J. (2020). Amino Acid Residues Determine the Response of Flexible Metal-Organic Frameworks to Guests. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 142(35), 14903-14913. doi:10.1021/jacs.0c03853
Crystal Structure Prediction via Oblivious Local Search
Antypov, D., Deligkas, A., Gusev, V., Rosseinsky, M. J., Spirakis, P. G., & Theofilatos, M. (2020). Crystal Structure Prediction via Oblivious Local Search. 18th Symposium on Experimental Algorithms (SEA 2020), 160, 21:1-21:14. doi:10.4230/LIPIcs.SEA.2020.21
Crystal Structure Prediction via Oblivious Local Search
2019
The Anisotropic Responses of a Flexible Metal-Organic Framework Constructed from Asymmetric Flexible Linkers and Heptanuclear Zinc Carboxylate Secondary Building Units
Carrington, E. J., Petuya, R., Hylton, R. K., Yan, Y., Antypov, D., Darling, G. R., . . . Rosseinsky, M. J. (2019). The Anisotropic Responses of a Flexible Metal-Organic Framework Constructed from Asymmetric Flexible Linkers and Heptanuclear Zinc Carboxylate Secondary Building Units. CRYSTAL GROWTH & DESIGN, 19(10), 5604-5618. doi:10.1021/acs.cgd.9b00558
Chemical control of structure and guest uptake by a conformationally mobile porous material
Katsoulidis, A., Antypov, D., Whitehead, G., Carrington, E., Adams, D., Berry, N., . . . Rosseinsky, M. (2019). Chemical control of structure and guest uptake by a conformationally mobile porous material. Nature, 565(7738), 213. doi:10.1038/s41586-018-0820-9
2017
Stable and Ordered Amide Frameworks Synthesised Under Reversible Conditions which Facilitate Error Checking
Stewart, D. (2017). Stable and Ordered Amide Frameworks Synthesised Under Reversible Conditions which Facilitate Error Checking. Nature Communications, 8. doi:10.1038/s41467-017-01423-5
Redox-controlled potassium intercalation into two polyaromatic hydrocarbon solids
Denis Romero, F., Pitcher, M. J., Hiley, C. I., Whitehead, G. F. S., Kar, S., Ganin, A. Y., . . . Rosseinsky, M. J. (2017). Redox-controlled potassium intercalation into two polyaromatic hydrocarbon solids. Nature Chemistry, 9, 644-652. doi:10.1038/NCHEM.2765
Peptide Metal-Organic Frameworks for Enantioselective Separation of Chiral Drugs
Navarro-Sanchez, J., Argente-Garcia, A. I., Moliner-Martinez, Y., Roca-Sanjuan, D., Antypov, D., Campins-Falco, P., . . . Marti-Gastaldo, C. (2017). Peptide Metal-Organic Frameworks for Enantioselective Separation of Chiral Drugs. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 139(12), 4294-4297. doi:10.1021/jacs.7b00280
2015
Chemical and Structural Stability of Zirconium-based Metal-Organic Frameworks with Large Three-Dimensional Pores by Linker Engineering
Kalidindi, S. B., Nayak, S., Briggs, M. E., Jansat, S., Katsoulidis, A. P., Miller, G. J., . . . Rosseinsky, M. J. (2015). Chemical and Structural Stability of Zirconium-based Metal-Organic Frameworks with Large Three-Dimensional Pores by Linker Engineering. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 54(1), 221-226. doi:10.1002/anie.201406501
Chemical and Structural Stability of Zirconium‐based Metal–Organic Frameworks with Large Three‐Dimensional Pores by Linker Engineering
Kalidindi, S. B., Nayak, S., Briggs, M. E., Jansat, S., Katsoulidis, A. P., Miller, G. J., . . . Rosseinsky, M. J. (2015). Chemical and Structural Stability of Zirconium‐based Metal–Organic Frameworks with Large Three‐Dimensional Pores by Linker Engineering. Angewandte Chemie, 127(1), 223-228. doi:10.1002/ange.201406501
2014
Side-chain control of porosity closure in single- and multiple-peptide-based porous materials by cooperative folding
Martí-Gastaldo, C., Antypov, D., Warren, J., Briggs, M., Chater, P., Wiper, P., . . . Rosseinsky, M. (2014). Side-chain control of porosity closure in single- and multiple-peptide-based porous materials by cooperative folding. Nature Chemistry, 6, 343-351. doi:10.1038/nchem.1871
Guest Adaptable and Water Stable Peptide Based Porous Materials by Imidazolate Sidechain Control
Katsoulidis, A. P., Park, K. S., Antypov, D., Marti-Gastaldo, C., Miller, G. P., Warren, J. E., . . . Rosseinsky, M. J. (2014). Guest Adaptable and Water Stable Peptide Based Porous Materials by Imidazolate Sidechain Control. Angew. Chem. Int. Ed., 53, 193-198.
Guest-Adaptable and Water-Stable Peptide-Based Porous Materials by Imidazolate Side Chain Control
Katsoulidis, A., Park, K. S., Antypov, D., Martí-Gastaldo, C., Miller, G., Warren, J., . . . Rosseinsky, M. (2014). Guest-Adaptable and Water-Stable Peptide-Based Porous Materials by Imidazolate Side Chain Control. Angewandte Chemie International Edition, 53(1), 193-198. doi:10.1002/anie.201307074
Guest‐Adaptable and Water‐Stable Peptide‐Based Porous Materials by Imidazolate Side Chain Control
Katsoulidis, A. P., Park, K. S., Antypov, D., Martí‐Gastaldo, C., Miller, G. J., Warren, J. E., . . . Rosseinsky, M. J. (2014). Guest‐Adaptable and Water‐Stable Peptide‐Based Porous Materials by Imidazolate Side Chain Control. Angewandte Chemie, 126(1), 197-202. doi:10.1002/ange.201307074
2011
Effect of particle size on energy dissipation in viscoelastic granular collisions
Antypov, D., Elliott, J. A., & Hancock, B. C. (2011). Effect of particle size on energy dissipation in viscoelastic granular collisions. PHYSICAL REVIEW E, 84(2). doi:10.1103/PhysRevE.84.021303
On an analytical solution for the damped Hertzian spring
Antypov, D., & Elliott, J. A. (2011). On an analytical solution for the damped Hertzian spring. EPL, 94(5). doi:10.1209/0295-5075/94/50004
2009
Multiscale modeling of bioinorganic interfaces
Elliott, J. A., Antypov, D., Han, Y., & Cooke, D. J. (2009). Multiscale modeling of bioinorganic interfaces. In ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY Vol. 238. Retrieved from https://www.webofscience.com/
2008
Computer simulation study of a single polymer chain in an attractive solvent
Antypov, D., & Elliott, J. A. (2008). Computer simulation study of a single polymer chain in an attractive solvent. JOURNAL OF CHEMICAL PHYSICS, 129(17). doi:10.1063/1.2991178
Wang-Landau simulation of polymer-nanoparticle mixtures
Antypov, D., & Elliott, J. A. (2008). Wang-Landau simulation of polymer-nanoparticle mixtures. MACROMOLECULES, 41(19), 7243-7250. doi:10.1021/ma8012652
2007
Osmotic coefficient calculations for dilute solutions of short stiff-chain polyelectrolytes
Antypov, D., & Holm, C. (2007). Osmotic coefficient calculations for dilute solutions of short stiff-chain polyelectrolytes. MACROMOLECULES, 40(3), 731-738. doi:10.1021/ma062179p
2006
The osmotic behavior of short stiff polyelectrolytes
Antypov, D., & Holm, C. (2006). The osmotic behavior of short stiff polyelectrolytes. In MACROMOLECULAR SYMPOSIA Vol. 245 (pp. 297-306). doi:10.1002/masy.200651340
Optimal cell approach to osmotic properties of finite stiff-chain polyelectrolytes
Antypov, D., & Holm, C. (2006). Optimal cell approach to osmotic properties of finite stiff-chain polyelectrolytes. PHYSICAL REVIEW LETTERS, 96(8). doi:10.1103/PhysRevLett.96.088302
2005
Incorporation of excluded volume correlations into Poisson-Boltzmann theory
Incorporation of excluded-volume correlations into Poisson-Boltzmann theory
Antypov, D., Barbosa, M. C., & Holm, C. (2005). Incorporation of excluded-volume correlations into Poisson-Boltzmann theory. PHYSICAL REVIEW E, 71(6). doi:10.1103/PhysRevE.71.061106
2004
The role of attractive interactions in rod-sphere mixtures
Antypov, D., & Cleaver, D. J. (2004). The role of attractive interactions in rod-sphere mixtures. JOURNAL OF CHEMICAL PHYSICS, 120(21), 10307-10316. doi:10.1063/1.1718181
The effect of spherical additives on a liquid crystal colloid
Antypov, D., & Cleaver, D. J. (2004). The effect of spherical additives on a liquid crystal colloid. In JOURNAL OF PHYSICS-CONDENSED MATTER Vol. 16 (pp. S1887-S1900). doi:10.1088/0953-8984/16/19/002
2003
Orientational and phase-coexistence behaviour of hard rod-sphere mixtures
Antypov, D., & Cleaver, D. J. (2003). Orientational and phase-coexistence behaviour of hard rod-sphere mixtures. CHEMICAL PHYSICS LETTERS, 377(3-4), 311-316. doi:10.1016/S0009-2614(03)01157-6