Welcome to the Lab

AI for Sustainable Materials Africa: AI for Science & Computational Materials Discovery

Accelerating carbon capture, catalysis, and materials innovation using machine learning, high-performance computing, and atomistic simulations.

Computational science laboratory with AI research molecular modeling visualizations
Computational Science Laboratory
Impact at a Glance

Key Metrics

Measurable contributions to AI-driven science and materials research across Africa and beyond.

🏆
US$50,000
Schmidt AI in Science African Faculty Fund — Principal Investigator
📚
39+
Peer-Reviewed Publications in Leading Journals
NSF ACCESS
High-Performance Computing Allocation for Large-Scale Simulations
🌍
ACT-Africa & MCAIM
Lead Organizer of Continental AI Initiatives for African Researchers
Research team collaborating in a modern computational science laboratory
AI for Sustainable Materials Africa
Research Group

AI for Sustainable Materials Africa

The AI for Sustainable Materials Africa group focuses on the intersection of Artificial Intelligence, Molecular Dynamics, and Materials Science. Our team leverages machine-learned interatomic potentials, generative models, and high-performance computing to discover novel materials for environmental sustainability and renewable energy.

With a strong foundation in computational chemistry and machine learning, our work bridges the gap between theoretical models and real-world applications in carbon capture, catalysis, and materials design.

8+Years in Research
39+Publications
15+Mentored Scholars
Core Focus Areas

Research Pillars

Four interconnected domains driving innovation in computational materials science and AI for sustainability.

AI for Science & Foundation Models

  • Deep generative models for property-guided design of porous materials
  • Acoustic & Explainable AI systems for resource-constrained diagnostics

Machine Learning for Materials Discovery & Carbon Capture

  • Machine learning models for accelerated screening of carbon capture materials
  • Generative discovery and optimization of zeolite frameworks

Machine-Learned Interatomic Potentials & Molecular Simulations

  • Advanced atomistic simulations using MACE and DeepMD frameworks
  • Density Functional Theory (DFT) and Molecular Dynamics (MD) studies of cluster catalysis

Computational Catalysis & Environmental Chemistry

  • Reaction mechanisms of biomass conversion and CO₂ adsorption
  • Heavy metal and anion pollutant removal via natural and synthetic zeolites taplated carbon
  • Adsorption of pesticides, dyes, and pharmaceuticals
  • Thiolate protected nickel molecular catalyst for side chain and oxidation reactions
Computational Stack

Research Toolkit

State-of-the-art tools powering our simulations and machine learning pipelines.

Programming
PythonPyTorchScikit-learnRDKitMatplotlib
Simulation Engines
VASPLAMMPSGaussianDeepMDMACE
Infrastructure
High Performance Computing
Scholarly Output

Publications & Preprints

A curated selection of peer-reviewed articles and recent preprints from the group.

Machine-Learned Interatomic Potential Insights into the Effect of H₂O on CO₂ Adsorption in HEU-Type Zeolites
Anthony Pembere, Fred Sifuna (2026)
A Deep Generative Model for Property-Guided Design of Zeolite Materials for Carbon Capture
Anthony Pembere (2026)
Molecular Level Mechanism of Carbon Capture in Linde Type Zeolite
Collins Wafula, Fredrick Okumu, Gershom Mutua, Anthony Pembere (2026)
Acoustic Artificial Intelligence for Tuberculosis Screening: Machine Learning Analysis of Cough Sounds in Resource-Constrained Environments
Agumba John, Pembere Anthony, Soita Erick, Nyongesa John Maina (2026)
A Deployable Explainable Deep Learning System for Tuberculosis Detection from Chest X-Rays
John Agumba, Soita Erick, Anthony Pembere, John Nyongesa (2026)
Mechanism and Dynamics of Baeyer–Villiger Oxidation of Furfural to Maleic Anhydride in the Presence of H₂O₂ and Au Clusters
Pembere A, Louis H., Wu H.
Journal of Molecular Modeling 29, 359 (2023)
Dielectric constant prediction of polymers for organic solar cells and generation of library of new organic compounds
Mudassir H.T, Mahmoud A.A, Ibrahim S, Sayed R.M, Magero D, Pembere A
Journal of Solid State Chemistry 345 (2025) 125213
Screening of Metal Catalysts for CO₂ Conversion via Machine Learning and Molecular Simulations
Felix Okello, Timothy Manda, Livingstone Ochilo, Fred Okumu, Solomon Omwoma, Denis Magero, Anthony Pembere
Progress in Physics of Applied Materials (2025)
Towards estimation and mechanism of CO₂ adsorption on zeolite adsorbents using molecular simulations and machine learning
Felix Otieno Okello, Timothy Tizhe Fidelis, John Agumba, Timothy Manda, Livingstone Ochilo, Asif Mahmood, Anthony Pembere
Materials Today Communications 36 (2023) 106594
Simulation Guided Prediction of Zeolites for the Sorption of Selected Anions from Water: Machine Learning Predictors for Enhanced Loading
Fred Sifuna Wanyonyi, Timothy Tizhe Fidelis, Hitler Louis, Gershom Kyalo Mutua, Francis Orata, Lydia Rhyman, Ponnadurai Ramasami, Anthony Pembere
Journal of Molecular Liquids (2022) 118913
Role of pore chemistry and topology in the heavy metal sorption by zeolites: From molecular simulation to machine learning
Fred Sifuna Wanyonyi, Timothy Tizhe Fidelis, Gershom Kyalo Mutua, Francis Orata, Anthony Pembere
Computational Materials Science 195 (2021) 110519 (Impact Factor: 5.2)
Selective side-chain alkylation of toluene to styrene using nickel molecular catalysts stabilized by thiolate ligands
Sylvester Barasa Simiyu, Gershom K. Mutua, Fred S. Wanyonyi, Anthony Pembere
Next Chemical Engineering 2 (2026) 100050
Ethanol Conversion to Butanol over Small Coinage Metal Clusters: An Experimental and Computational Study
Anthony Pembere, Denis Magero, Godfrey O. Barasa, Gershom Kyalo Mutua, Hitler Louis, Haiming Wu
Journal of Cluster Science (2022)
Guerbet Coupling of Methanol Catalysed by Titanium Clusters
Anthony Pembere, Haiming Wu, Pan An, Dennis Magero, Hitler Louis, Zhixun Luo
Chemical Physics Letters 802 (2022) 139719
Small Gold Clusters Catalyzing Oxidant-Free Dehydrogenation of Glycerol Initiated by Methene Hydrogen Atom Transfer
Anthony Pembere, Chaonan Cui, Huiming Wu, Zhixun Luo
Chinese Chemical Letters 30 (2019) 1000–1004 (Impact Factor: 8.9)
Structural modification of graphene material by silicon mono-doping and co-doping as sensors for MTBE: Insight from DFT and MD simulation
Alpha O. Gulack, Temple O. Arikpo, Innocent Benjamin, Chisom E. Ogbogu, Anthony Pembere, Hitler Louis
Computational and Theoretical Chemistry (2024)
A data-guided approach for the evaluation of zeolites for hydrogen storage with the aid of molecular simulations
Timothy Manda, Godfrey Okumu Barasa, Hitler Louis, Ahmad Irfan, John Onyango Agumba, Solomon Omwoma Lugasi, Anthony Pembere
Journal of Molecular Modeling 30, 43 (2024)
Unlocking the adsorptive effectiveness of naturally occurring heulandite zeolite for the removal of PO₄³⁻ and NO₃⁻ anions from wastewater
Fred Sifuna Wanyonyi, Francis Orata, Ponnadurai Ramasami, Emily Ngeno, Victor Shikuku, Robert O. Gembo, Gershom Kyalo Mutua, Anthony Pembere
Environ Monit Assess 197:78 (2025)
Acaricides in agriculture: balancing livestock health and environmental well-being in Trans-Nzoia County, Kenya
Douglas Bukhebi Sifuna, Anthony Pembere, Silas Lagat, Godfrey Barasa, Timothy Manda, Emily Ngeno, Patrick Ssebugere, Christine Betty Nagawa, Christine Kyarimpa, Solomon Omwoma
Environmental Science and Pollution Research 32, 8070–8083
Scholarly Output

Publications & Preprints

A curated selection of peer-reviewed articles and recent preprints from the group.

Machine-Learned Interatomic Potential Insights into the Effect of H₂O on CO₂ Adsorption in HEU-Type Zeolites
Anthony Pembere, Fred Sifuna (2026)
A Deep Generative Model for Property-Guided Design of Zeolite Materials for Carbon Capture
Anthony Pembere (2026)
Molecular Level Mechanism of Carbon Capture in Linde Type Zeolite
Collins Wafula, Fredrick Okumu, Gershom Mutua, Anthony Pembere (2026)
Acoustic Artificial Intelligence for Tuberculosis Screening: Machine Learning Analysis of Cough Sounds in Resource-Constrained Environments
Agumba John, Pembere Anthony, Soita Erick, Nyongesa John Maina (2026)
A Deployable Explainable Deep Learning System for Tuberculosis Detection from Chest X-Rays
John Agumba, Soita Erick, Anthony Pembere, John Nyongesa (2026)
Mechanism and Dynamics of Baeyer–Villiger Oxidation of Furfural to Maleic Anhydride in the Presence of H₂O₂ and Au Clusters
Pembere A, Louis H., Wu H.
Journal of Molecular Modeling 29, 359 (2023)
Dielectric constant prediction of polymers for organic solar cells and generation of library of new organic compounds
Mudassir H.T, Mahmoud A.A, Ibrahim S, Sayed R.M, Magero D, Pembere A
Journal of Solid State Chemistry 345 (2025) 125213
Screening of Metal Catalysts for CO₂ Conversion via Machine Learning and Molecular Simulations
Felix Okello, Timothy Manda, Livingstone Ochilo, Fred Okumu, Solomon Omwoma, Denis Magero, Anthony Pembere
Progress in Physics of Applied Materials (2025)
Towards estimation and mechanism of CO₂ adsorption on zeolite adsorbents using molecular simulations and machine learning
Felix Otieno Okello, Timothy Tizhe Fidelis, John Agumba, Timothy Manda, Livingstone Ochilo, Asif Mahmood, Anthony Pembere
Materials Today Communications 36 (2023) 106594
Simulation Guided Prediction of Zeolites for the Sorption of Selected Anions from Water: Machine Learning Predictors for Enhanced Loading
Fred Sifuna Wanyonyi, Timothy Tizhe Fidelis, Hitler Louis, Gershom Kyalo Mutua, Francis Orata, Lydia Rhyman, Ponnadurai Ramasami, Anthony Pembere
Journal of Molecular Liquids (2022) 118913
Role of pore chemistry and topology in the heavy metal sorption by zeolites: From molecular simulation to machine learning
Fred Sifuna Wanyonyi, Timothy Tizhe Fidelis, Gershom Kyalo Mutua, Francis Orata, Anthony Pembere
Computational Materials Science 195 (2021) 110519 (Impact Factor: 5.2)
Selective side-chain alkylation of toluene to styrene using nickel molecular catalysts stabilized by thiolate ligands
Sylvester Barasa Simiyu, Gershom K. Mutua, Fred S. Wanyonyi, Anthony Pembere
Next Chemical Engineering 2 (2026) 100050
Ethanol Conversion to Butanol over Small Coinage Metal Clusters: An Experimental and Computational Study
Anthony Pembere, Denis Magero, Godfrey O. Barasa, Gershom Kyalo Mutua, Hitler Louis, Haiming Wu
Journal of Cluster Science (2022)
Guerbet Coupling of Methanol Catalysed by Titanium Clusters
Anthony Pembere, Haiming Wu, Pan An, Dennis Magero, Hitler Louis, Zhixun Luo
Chemical Physics Letters 802 (2022) 139719
Small Gold Clusters Catalyzing Oxidant-Free Dehydrogenation of Glycerol Initiated by Methene Hydrogen Atom Transfer
Anthony Pembere, Chaonan Cui, Huiming Wu, Zhixun Luo
Chinese Chemical Letters 30 (2019) 1000–1004 (Impact Factor: 8.9)
Structural modification of graphene material by silicon mono-doping and co-doping as sensors for MTBE: Insight from DFT and MD simulation
Alpha O. Gulack, Temple O. Arikpo, Innocent Benjamin, Chisom E. Ogbogu, Anthony Pembere, Hitler Louis
Computational and Theoretical Chemistry (2024)
A data-guided approach for the evaluation of zeolites for hydrogen storage with the aid of molecular simulations
Timothy Manda, Godfrey Okumu Barasa, Hitler Louis, Ahmad Irfan, John Onyango Agumba, Solomon Omwoma Lugasi, Anthony Pembere
Journal of Molecular Modeling 30, 43 (2024)
Unlocking the adsorptive effectiveness of naturally occurring heulandite zeolite for the removal of PO₄³⁻ and NO₃⁻ anions from wastewater
Fred Sifuna Wanyonyi, Francis Orata, Ponnadurai Ramasami, Emily Ngeno, Victor Shikuku, Robert O. Gembo, Gershom Kyalo Mutua, Anthony Pembere
Environ Monit Assess 197:78 (2025)
Acaricides in agriculture: balancing livestock health and environmental well-being in Trans-Nzoia County, Kenya
Douglas Bukhebi Sifuna, Anthony Pembere, Silas Lagat, Godfrey Barasa, Timothy Manda, Emily Ngeno, Patrick Ssebugere, Christine Betty Nagawa, Christine Kyarimpa, Solomon Omwoma
Environmental Science and Pollution Research 32, 8070–8083
Recognition & Leadership

Achievements & Initiatives

Grants, leadership roles, and mentorship efforts advancing AI for science across Africa.

🏆 Schmidt AI in Science African Faculty Fund

Served as Principal Investigator for a US$50,000 grant supporting AI-driven research in African academia, enabling advanced computational materials discovery projects.

⚡ NSF ACCESS High-Performance Computing

Awarded computational resources through the NSF ACCESS program for large-scale molecular dynamics simulations and machine learning model training.

🌍 ACT-Africa

Lead organizer for continental AI advancement initiatives, fostering collaboration among African researchers working at the intersection of artificial intelligence and science.

🎓 MCAIM Africa AI Summer Academy

Organizer and mentor for African researchers in computational AI, providing hands-on training in machine learning, molecular simulations, and high-performance computing.

Get in Touch

Contact the Lab

We welcome collaborations, inquiries, and opportunities to connect. Reach out to discuss research partnerships, speaking engagements, or student mentorship.

+254 743675994
Nairobi, Kenya

Let's Collaborate

Whether you're a researcher, institution, or industry partner, we'd love to explore how our work in AI-driven materials science can create impact together.

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