Dinga Wonanke

Scopus Publications

The Black Hole Strategy: Gravity-Based Representative Sampling for Frugal Graph Learning on Metal–Organic Framework Networks
Mehrdad Jalali, A. D. Dinga Wonanke, Pascal Friederich, Christof Wöll
Journal of Chemical Information and Modeling, 2025
A framework for evaluating the chemical knowledge and reasoning abilities of large language models against the expertise of chemists
Adrian Mirza, Nawaf Alampara, Sreekanth Kunchapu, Martiño Ríos-García, Benedict Emoekabu, et al.
Nature Chemistry, 2025
Large language models (LLMs) have gained widespread interest owing to their ability to process human language and perform tasks on which they have not been explicitly trained. However, we possess only a limited systematic understanding of the chemical capabilities of LLMs, which would be required to improve models and mitigate potential harm. Here we introduce ChemBench, an automated framework for evaluating the chemical knowledge and reasoning abilities of state-of-the-art LLMs against the expertise of chemists. We curated more than 2,700 question–answer pairs, evaluated leading open- and closed-source LLMs and found that the best models, on average, outperformed the best human chemists in our study. However, the models struggle with some basic tasks and provide overconfident predictions. These findings reveal LLMs’ impressive chemical capabilities while emphasizing the need for further research to improve their safety and usefulness. They also suggest adapting chemistry education and show the value of benchmarking frameworks for evaluating LLMs in specific domains.
Engineering Photoswitching Dynamics in 3D Photochromic Metal-Organic Frameworks through a Metal-Organic Polyhedron Design
Eunji Jin, Volodymyr Bon, Shubhajit Das, A. D. Dinga Wonanke, Martin Etter, et al.
Journal of the American Chemical Society, 2025
Correction: MOFGalaxyNet: a social network analysis for predicting guest accessibility in metal–organic frameworks utilizing graph convolutional networks (Journal of Cheminformatics, (2023), 15, 1, (94), 10.1186/s13321-023-00764-2)
Mehrdad Jalali, A. D. Dinga Wonanke, Christof Wöll
Journal of Cheminformatics, 2023
MOFGalaxyNet: a social network analysis for predicting guest accessibility in metal–organic frameworks utilizing graph convolutional networks
Mehrdad Jalali, A. D. Dinga Wonanke, Christof Wöll
Journal of Cheminformatics, 2023
Metal–organic frameworks (MOFs), are porous crystalline structures comprising of metal ions or clusters intricately linked with organic entities, displaying topological diversity and effortless chemical flexibility. These characteristics render them apt for multifarious applications such as adsorption, separation, sensing, and catalysis. Predominantly, the distinctive properties and prospective utility of MOFs are discerned post-manufacture or extrapolation from theoretically conceived models. For empirical researchers unfamiliar with hypothetical structure development, the meticulous crystal engineering of a high-performance MOF for a targeted application via a bottom-up approach resembles a gamble. For example, the precise pore limiting diameter (PLD), which determines the guest accessibility of any MOF cannot be easily inferred with mere knowledge of the metal ion and organic ligand. This limitation in bottom-up conceptual understanding of specific properties of the resultant MOF may contribute to the cautious industrial-scale adoption of MOFs.Consequently, in this study, we take a step towards circumventing this limitation by designing a new tool that predicts the guest accessibility—a MOF key performance indicator—of any given MOF from information on only the organic linkers and the metal ions. This new tool relies on clustering different MOFs in a galaxy-like social network, MOFGalaxyNet, combined with a Graphical Convolutional Network (GCN) to predict the guest accessibility of any new entry in the social network. The proposed network and GCN results provide a robust approach for screening MOFs for various host–guest interaction studies.
Covalent Organic Framework as a Metal-Free Photocatalyst for Dye Degradation and Radioactive Iodine Adsorption
Santu Ruidas, Avik Chowdhury, Anirban Ghosh, Avik Ghosh, Sujan Mondal, et al.
Langmuir, 2023
Ionic covalent organic nanosheet (iCON)–quaternized polybenzimidazole nanocomposite anion-exchange membranes to enhance the performance of membrane capacitive deionization
Robert McNair, Sushil Kumar, A.D. Dinga Wonanke, Matthew A. Addicoat, Robert A.W. Dryfe, et al.
Desalination, 2022
Effect of unwanted guest molecules on the stacking configuration of covalent organic frameworks: a periodic energy decomposition analysis
A. D. Dinga Wonanke, Matthew A. Addicoat
Physical Chemistry Chemical Physics, 2022
Periodic energy decomposition analysis shows the accuracy of GFN-xTB vs. PBE-D3/TZ2P for the PES of empty and guest-containing COF-1.
Prediction of anharmonic, condensed-phase IR spectra using a composite approach: Discrete encapsulated chloride hydrates
A. D. Dinga Wonanke, Deborah L. Crittenden
Journal of Molecular Spectroscopy, 2022
Role of Host-Guest Interaction in Understanding Polymerisation in Metal-Organic Frameworks
A.D. Dinga Wonanke, Poppy Bennett, Lewis Caldwell, Matthew A. Addicoat
Frontiers in Chemistry, 2021
Metal-organic frameworks, MOFs, offer an effective template for polymerisation of polymers with precisely controlled structures within the sub-nanometre scales. However, synthetic difficulties such as monomer infiltration, detailed understanding of polymerisation mechanisms within the MOF nanochannels and the mechanism for removing the MOF template post polymerisation have prevented wide scale implementation of polymerisation in MOFs. This is partly due to the significant lack in understanding of the energetic and atomic-scale intermolecular interactions between the monomers and the MOFs. Consequently in this study, we explore the interaction of varied concentration of styrene, and 3,4-ethylenedioxythiophene (EDOT), at the surface and in the nanochannel of Zn 2 (1,4-ndc) 2 (dabco), where 1,4-ndc = 1,4-naphthalenedicarboxylate and dabco = 1,4-diazabicyclo[2.2.2]octane. Our results showed that the interactions between monomers are stronger in the nanochannels than at the surfaces of the MOF. Moreover, the MOF-monomer interactions are strongest in the nanochannels and increase with the number of monomers. However, as the number of monomers increases, the monomers turn to bind more strongly at the surface leading to a potential agglomeration of the monomers at the surface.
A Dual-Function Highly Crystalline Covalent Organic Framework for HCl Sensing and Visible-Light Heterogeneous Photocatalysis
Yogendra Nailwal, A. D. Dinga Wonanke, Matthew A. Addicoat, Santanu Kumar Pal
Macromolecules, 2021
Supramolecular chromatographic separation of c60 and c70 fullerenes: Flash column chromatography vs. high pressure liquid chromatography
Subbareddy Mekapothula, A. D. Dinga Wonanke, Matthew A. Addicoat, David J. Boocock, John D. Wallis, et al.
International Journal of Molecular Sciences, 2021
A supramolecular cavitand for selective chromatographic separation of peptides using LC-MS/MS: A combined: In silico and experimental approach
Subbareddy Mekapothula, A. D. Dinga Wonanke, Matthew A. Addicoat, John D. Wallis, David J. Boocock, et al.
New Journal of Chemistry, 2021
Confining H3PO4 network in covalent organic frameworks enables proton super flow
Shanshan Tao, Lipeng Zhai, A. D. Dinga Wonanke, Matthew A. Addicoat, Qiuhong Jiang, et al.
Nature Communications, 2020
Pore engineering of ultrathin covalent organic framework membranes for organic solvent nanofiltration and molecular sieving
Digambar B. Shinde, Li Cao, A. D. Dinga Wonanke, Xiang Li, Sushil Kumar, et al.
Chemical Science, 2020
Predicting the Outcome of Photocyclisation Reactions: A Joint Experimental and Computational Investigation
A. D. Dinga Wonanke, Jayne L. Ferguson, Christopher M. Fitchett, Deborah L. Crittenden
Chemistry an Asian Journal, 2019
Beyond the Woodward-Hoffman Rules: What Controls Reactivity in Eliminative Aromatic Ring-Forming Reactions?
A. D. Dinga Wonanke, Deborah L. Crittenden
Australian Journal of Chemistry, 2018

RECENT SCHOLAR PUBLICATIONS

FAIR-MOFs: Structure-centred synthesis inference from three-dimensional structures of metal-organic frameworks
T Heine, D Wonanke, A Longa, A Pankajakshan, O Joseph, L Himanen, ...
2026
FAIR-MOFs: A Comprehensive Database for Accelerating the Discovery and Synthesis of Metal-Organic Frameworks
D Wonanke, A Longa, A Pankajakshan, L Himanen, AN Ladines, ...
ChemRxiv 2025 (1024) , 2025
2025
Citations: 1
The Black Hole Strategy: Gravity-Based Representative Sampling for Frugal Graph Learning on Metal–Organic Framework Networks
M Jalali, ADD Wonanke, P Friederich, C Wöll
Journal of Chemical Information and Modeling 65 (20), 10885-10902 , 2025
2025
Citations: 4
A framework for evaluating the chemical knowledge and reasoning abilities of large language models against the expertise of chemists
A Mirza, N Alampara, S Kunchapu, M Ríos-García, B Emoekabu, ...
Nature Chemistry 17 (7), 1027-1034 , 2025
2025
Citations: 115
Engineering photoswitching dynamics in 3D photochromic metal–organic frameworks through a metal–organic polyhedron design
E Jin, V Bon, S Das, ADD Wonanke, M Etter, MA Karlsen, A De, ...
Journal of the American Chemical Society 147 (10), 8568-8577 , 2025
2025
Citations: 19
Dataset for A framework for evaluating the chemical knowledge and reasoning abilities of large language models against the expertise of chemists
A Mirza, N Alampara, S Kunchapu, M Ríos-García, B Emoekabu, ...
2025
Are large language models superhuman chemists?
A Mirza, N Alampara, S Kunchapu, M Ríos-García, B Emoekabu, ...
arXiv preprint arXiv:2404.01475 , 2024
2024
Citations: 99
Correction: MOFGalaxyNet: a social network analysis for predicting guest accessibility in metal–organic frameworks utilizing graph convolutional networks
M Jalali, ADD Wonanke, C Wöll
Journal of Cheminformatics 15, 108 , 2023
2023
Citations: 2
MOFGalaxyNet: a social network analysis for predicting guest accessibility in metal–organic frameworks utilizing graph convolutional networks
M Jalali, ADD Wonanke, C Wöll
Journal of Cheminformatics 15 (1), 94 , 2023
2023
Citations: 21
Covalent organic framework as a metal-free photocatalyst for dye degradation and radioactive iodine adsorption
S Ruidas, A Chowdhury, A Ghosh, A Ghosh, S Mondal, ADD Wonanke, ...
Langmuir 39 (11), 4071-4081 , 2023
2023
Citations: 69
A Social Network-Guided Approach to Machine Learning for Metal-Organic Framework Property Prediction
M Jalali, AD Wonanke, C Woll
5th European Conference on Metal Organic Frameworks and Porous Polymers … , 2023
2023
Ionic covalent organic nanosheet (iCON)–quaternized polybenzimidazole nanocomposite anion-exchange membranes to enhance the performance of membrane capacitive deionization
R McNair, S Kumar, ADD Wonanke, MA Addicoat, RAW Dryfe, G Szekely
Desalination 533, 115777 , 2022
2022
Citations: 28
Hydroxyl-functionalized covalent organic framework membranes: fast organic solvent nanofiltration
DB Shinde, L Cao, S Kumar, Z Zhou, I Chen, D Wonanke, M Addicoat, ...
Journal of Membrane Science and Research 8 (3) , 2022
2022
Citations: 3
Prediction of anharmonic, condensed-phase IR spectra using a composite approach: Discrete encapsulated chloride hydrates
ADD Wonanke, DL Crittenden
Journal of Molecular Spectroscopy 387, 111660 , 2022
2022
Norbornane-based covalent organic frameworks for gas separation
S Kumar, MA Abdulhamid, ADD Wonanke, MA Addicoat, G Szekely
Nanoscale 14 (6), 2475-2481 , 2022
2022
Citations: 46
Effect of unwanted guest molecules on the stacking configuration of covalent organic frameworks: a periodic energy decomposition analysis
ADD Wonanke, MA Addicoat
Physical Chemistry Chemical Physics 24 (25), 15494-15501 , 2022
2022
Citations: 10
Tailored pore size and microporosity of covalent organic framework (COF) membranes for improved molecular separation
DB Shinde, L Cao, X Liu, DAD Wonanke, Z Zhou, MN Hedhili, M Addicoat, ...
Journal of Membrane Science Letters 1 (2), 100008 , 2021
2021
Citations: 30
A dual-function highly crystalline covalent organic framework for HCl sensing and visible-light heterogeneous photocatalysis
Y Nailwal, ADD Wonanke, MA Addicoat, SK Pal
Macromolecules 54 (13), 6595-6604 , 2021
2021
Citations: 46
Supramolecular Chromatographic Separation of C 60 and C 70 Fullerenes: Flash Column Chromatography vs. High Pressure Liquid Chromatography
S Mekapothula, ADD Wonanke, MA Addicoat, DJ Boocock, JD Wallis, ...
International Journal of Molecular Sciences 22 (11), 5726 , 2021
2021
Citations: 5
Role of Host-Guest Interaction in Understanding Polymerisation in Metal-Organic Frameworks
W A.D. Dinga, B Poppy, C Lewis, A Matthew, A.
Frontiers in Chemistry 9, 716294 , 2021
2021
Citations: 3

MOST CITED SCHOLAR PUBLICATIONS

Confining H 3 PO 4 network in covalent organic frameworks enables proton super flow
S Tao, L Zhai, AD Dinga Wonanke, MA Addicoat, Q Jiang, D Jiang
Nature Communications 11 (1), 1981 , 2020
2020.0
Citations: 190
Pore engineering of ultrathin covalent organic framework membranes for organic solvent nanofiltration and molecular sieving
DB Shinde, L Cao, ADD Wonanke, X Li, S Kumar, X Liu, MN Hedhili, ...
Chemical science 11 (21), 5434-5440 , 2020
2020.0
Citations: 124
A framework for evaluating the chemical knowledge and reasoning abilities of large language models against the expertise of chemists
A Mirza, N Alampara, S Kunchapu, M Ríos-García, B Emoekabu, ...
Nature Chemistry 17 (7), 1027-1034 , 2025
2025.0
Citations: 115
Are large language models superhuman chemists?
A Mirza, N Alampara, S Kunchapu, M Ríos-García, B Emoekabu, ...
arXiv preprint arXiv:2404.01475 , 2024
2024.0
Citations: 99
Covalent organic framework as a metal-free photocatalyst for dye degradation and radioactive iodine adsorption
S Ruidas, A Chowdhury, A Ghosh, A Ghosh, S Mondal, ADD Wonanke, ...
Langmuir 39 (11), 4071-4081 , 2023
2023.0
Citations: 69
Norbornane-based covalent organic frameworks for gas separation
S Kumar, MA Abdulhamid, ADD Wonanke, MA Addicoat, G Szekely
Nanoscale 14 (6), 2475-2481 , 2022
2022.0
Citations: 46
A dual-function highly crystalline covalent organic framework for HCl sensing and visible-light heterogeneous photocatalysis
Y Nailwal, ADD Wonanke, MA Addicoat, SK Pal
Macromolecules 54 (13), 6595-6604 , 2021
2021.0
Citations: 46
Tailored pore size and microporosity of covalent organic framework (COF) membranes for improved molecular separation
DB Shinde, L Cao, X Liu, DAD Wonanke, Z Zhou, MN Hedhili, M Addicoat, ...
Journal of Membrane Science Letters 1 (2), 100008 , 2021
2021.0
Citations: 30
Ionic covalent organic nanosheet (iCON)–quaternized polybenzimidazole nanocomposite anion-exchange membranes to enhance the performance of membrane capacitive deionization
R McNair, S Kumar, ADD Wonanke, MA Addicoat, RAW Dryfe, G Szekely
Desalination 533, 115777 , 2022
2022.0
Citations: 28
MOFGalaxyNet: a social network analysis for predicting guest accessibility in metal–organic frameworks utilizing graph convolutional networks
M Jalali, ADD Wonanke, C Wöll
Journal of Cheminformatics 15 (1), 94 , 2023
2023.0
Citations: 21
Engineering photoswitching dynamics in 3D photochromic metal–organic frameworks through a metal–organic polyhedron design
E Jin, V Bon, S Das, ADD Wonanke, M Etter, MA Karlsen, A De, ...
Journal of the American Chemical Society 147 (10), 8568-8577 , 2025
2025.0
Citations: 19
Effect of unwanted guest molecules on the stacking configuration of covalent organic frameworks: a periodic energy decomposition analysis
ADD Wonanke, MA Addicoat
Physical Chemistry Chemical Physics 24 (25), 15494-15501 , 2022
2022.0
Citations: 10
Are large language models superhuman chemists?, 2024
A Mirza, N Alampara, S Kunchapu, M Rıos-Garcıa, B Emoekabu, ...
URL https://arxiv. org/abs/2404.01475 , 0
Citations: 7
Are large language models superhuman chemists?, arXiv, 2024
A Mirza, N Alampara, S Kunchapu, B Emoekabu, A Krishnan, M Wilhelmi, ...
arXiv preprint arXiv:2404.01475 10 , 0
Citations: 7
Predicting the Outcome of Photocyclisation Reactions: A Joint Experimental and Computational Investigation
ADD Wonanke, JL Ferguson, CM Fitchett, DL Crittenden
Chemistry–An Asian Journal 14 (8), 1293-1303 , 2019
2019.0
Citations: 6
Supramolecular Chromatographic Separation of C 60 and C 70 Fullerenes: Flash Column Chromatography vs. High Pressure Liquid Chromatography
S Mekapothula, ADD Wonanke, MA Addicoat, DJ Boocock, JD Wallis, ...
International Journal of Molecular Sciences 22 (11), 5726 , 2021
2021.0
Citations: 5
Beyond the Woodward-Hoffman rules: what controls reactivity in eliminative aromatic ring-forming reactions?
ADD Wonanke, DL Crittenden
Australian Journal of Chemistry 71 (4), 249-256 , 2018
2018.0
Citations: 5
The Black Hole Strategy: Gravity-Based Representative Sampling for Frugal Graph Learning on Metal–Organic Framework Networks
M Jalali, ADD Wonanke, P Friederich, C Wöll
Journal of Chemical Information and Modeling 65 (20), 10885-10902 , 2025
2025.0
Citations: 4
Hydroxyl-functionalized covalent organic framework membranes: fast organic solvent nanofiltration
DB Shinde, L Cao, S Kumar, Z Zhou, I Chen, D Wonanke, M Addicoat, ...
Journal of Membrane Science and Research 8 (3) , 2022
2022.0
Citations: 3
Role of Host-Guest Interaction in Understanding Polymerisation in Metal-Organic Frameworks
W A.D. Dinga, B Poppy, C Lewis, A Matthew, A.
Frontiers in Chemistry 9, 716294 , 2021
2021.0
Citations: 3

Dinga Wonanke

RESEARCH, TEACHING, or OTHER INTERESTS

Scopus Publications

RECENT SCHOLAR PUBLICATIONS

MOST CITED SCHOLAR PUBLICATIONS