Publications

Selected preprints and publications from the group, arranged by year.

Google Scholar profile

2026

  1. “Decoupling complex cell aging with explainable machine learning: a perspective” Journal of Physics: Energy (2026)
  2. “Transparent reporting for agentic catalysis enabled by artificial intelligence: Community guidelines and a publication checklist” Chem Catalysis (2026)
  3. “Humidity-Robust Antisolvent Search for Perovskite Thin-Film Fabrication via Human-AI-Robot Collaboration” ChemRxiv preprint (2026)
  4. “Small-data machine learning for resolving degradation challenges in energy devices” APL Machine Learning (2026)
  5. “Reaction-aware control of autonomous batch synthesis” ChemRxiv preprint (2026)
  6. “The rise of generative AI for metal-organic framework design and synthesis” Matter (2026)
  7. “On the Need for Autonomous Science Instruments: A Call to Action” ChemRxiv preprint (2026)
  8. “Methods of increasing battery cycle life” US Patent App. (2026)
  9. “Designing and Utilizing Material Acceleration Platforms: Need for Workforce Development” PRX Energy (2026)

2025

  1. “Autonomous catalysis research with human–AI–robot collaboration” Nature Catalysis (2025)
  2. “Kamome: A 3D-printable sample positioning and scanning system for autonomous characterization” Journal of Open Hardware (2025)
  3. “AI‐Driven Robot Enables Synthesis‐Property Relation Prediction for Metal Halide Perovskites in Humid Atmosphere” Advanced Energy Materials (2025)
  4. “High-throughput micro-scale bandgap mapping for perovskite-inspired materials with complex composition space” Nature Communications (2025)
  5. “Data-driven microstructural optimization of Ag-Bi-I perovskite-inspired materials” npj Computational Materials (2025)
  6. “Evaluating and Interpreting the Predictive Power of Features in Battery Lifetime Prediction” The Electrochemical Society Interface (2025)
  7. “Science acceleration and accessibility with self-driving labs” Nature Communications (2025)
  8. “From mining to manufacturing: scientific challenges and opportunities behind battery production” Chemical Reviews (2025)
  9. “Reducing Electric Vehicle Range Anxiety with Trip-Specific Charge Usage Predictions” ChemRxiv preprint (2025)
  10. “Aging matrix visualizes complexity of battery aging across hundreds of cycling protocols” Energy & Environmental Science (2025)
  11. “Controlling metal–organic framework crystallization via computer vision and robotic handling” Journal of Materials Chemistry A (2025)
  12. “Autonomous organic synthesis for redox flow batteries via flexible batch Bayesian optimization” Digital Discovery (2025)

2024

  1. “Data-driven analysis of battery formation reveals the role of electrode utilization in extending cycle life” Joule (2024)
  2. “History-agnostic battery degradation inference” Journal of Energy Storage (2024)
  3. “How the AI-assisted discovery and synthesis of a ternary oxide highlights capability gaps in materials science” Chemical Science (2024)
  4. “Autonomous laboratories for accelerated materials discovery: a community survey and practical insights” Digital Discovery (2024)

2023

  1. “Tutorials at APL Machine Learning: To share, to envision, and to help others learn” APL Machine Learning (2023)
  2. “Lessons in reproducibility: insights from NLP studies in materials science” arXiv preprint arXiv:2307.15759 (2023)
  3. “Materials cartography: A forward-looking perspective on materials representation and devising better maps” APL Machine Learning (2023)
  4. “A framework for materials informatics education through workshops” MRS Bulletin (2023)
  5. “Machine-learning-assisted screening of interface passivation materials for perovskite solar cells” ACS Energy Letters (2023)
  6. “What is missing in autonomous discovery: open challenges for the community” Digital Discovery (2023)
  7. “An open-source environmental chamber for materials-stability testing using an optical proxy” Digital Discovery (2023)

2022

  1. “Variable Temperature Behaviour of the Hybrid Double Perovskite MA2KBiCl6” Molecules (2022)
  2. “Cage molecules stabilize lead halide perovskite thin films” Chemistry of Materials (2022)
  3. “Introducing flexible perovskites to the IoT world using photovoltaic-powered wireless tags” arXiv preprint arXiv:2207.00227 (2022)
  4. “Teaching machine learning to materials scientists: Lessons from hosting tutorials and competitions” Matter (2022)
  5. “Opportunities for machine learning to accelerate halide-perovskite commercialization and scale-up” Matter (2022)
  6. “Discovering equations that govern experimental materials stability under environmental stress using scientific machine learning” npj Computational Materials (2022)
  7. “Processing Induced Distinct Charge Carrier Dynamics of Bulky Organic Halide Treated Perovskites” arXiv preprint arXiv:2203.05904 (2022)
  8. “Toward autonomous materials research: Recent progress and future challenges” Applied Physics Reviews (2022)
  9. “Machine Learning Guided Dopant Selection for Metal Oxide‐Based Photoelectrochemical Water Splitting: The Case Study of Fe2O3 and CuO” Advanced Materials (2022)
  10. “An invertible crystallographic representation for general inverse design of inorganic crystals with targeted properties” Matter (2022)
  11. “Tailoring capping-layer composition for improved stability of mixed-halide perovskites” Journal of Materials Chemistry A (2022)

2021

  1. “Benchmarking the performance of Bayesian optimization across multiple experimental materials science domains” npj Computational Materials (2021)
  2. “Predicting antimicrobial activity of conjugated oligoelectrolyte molecules via machine learning” Journal of the American Chemical Society (2021)
  3. “Using automated serendipity to discover how trace water promotes and inhibits lead halide perovskite crystal formation” Applied Physics Letters (2021)
  4. “An open combinatorial diffraction dataset including consensus human and machine learning labels with quantified uncertainty for training new machine learning models” Integrating Materials and Manufacturing Innovation (2021)
  5. “Discovery of temperature-induced stability reversal in perovskites using high-throughput robotic learning” Nature Communications (2021)
  6. “A data fusion approach to optimize compositional stability of halide perovskites” Matter (2021)
  7. “Understanding the interplay between the crystal structure and charge transport in alloyed lead-free perovskites” Sustainable Energy & Fuels (2021)

2020

  1. “Moisture-induced crystallographic reorientations and effects on charge carrier extraction in metal halide perovskite solar cells” ACS Energy Letters (2020)
  2. “How machine learning can help select capping layers to suppress perovskite degradation” Nature communications (2020)
  3. “Capping layers design guidelines for stable perovskite solar cells via machine learning” 2020 (2020)
  4. “Bridging the gap between photovoltaics R&D and manufacturing with data-driven optimization” arXiv preprint arXiv:2004.13599 (2020)
  5. “Embedding physics domain knowledge into a Bayesian network enables layer-by-layer process innovation for photovoltaics” npj Computational Materials (2020)

2019

  1. “Self‐powered sensors enabled by wide‐bandgap perovskite indoor photovoltaic cells” Advanced Functional Materials (2019)
  2. “Perovskite PV-powered RFID: Enabling low-cost self-powered IoT sensors” IEEE Sensors Journal (2019)
  3. “Accelerated development of perovskite-inspired materials via high-throughput synthesis and machine-learning diagnosis” Joule (2019)
  4. “Halide Homogenization and Cation Segregation in High Performance Perovskite Solar Cells” 2019 IEEE (2019)
  5. “Physics-guided characterization and optimization of solar cells using surrogate machine learning model” 2019 IEEE (2019)
  6. “The Effect of Tert-butylammonium Addition in Methylammonium Lead Iodide Perovskite Solar Cells” 2019 IEEE (2019)
  7. “Investigating the influence of halide distribution on charge carrier dynamics in mixed-ion perovskite films” 2019 IEEE (2019)
  8. “Fast and interpretable classification of small X-ray diffraction datasets using data augmentation and deep neural networks” npj Computational Materials (2019)
  9. “Correction to Precursor Concentration Affects Grain Size, Crystal Orientation, and Local Performance in Mixed-Ion Lead Perovskite Solar Cells” ACS Applied Energy Materials (2019)
  10. “Halide heterogeneity affects local charge carrier dynamics in mixed-ion lead perovskite thin films” Chemistry of Materials (2019)
  11. “Phosphonic acid modification of the electron selective contact: interfacial effects in perovskite solar cells” ACS Applied Energy Materials (2019)
  12. “Homogenized halides and alkali cation segregation in alloyed organic-inorganic perovskites” Science (2019)
  13. “Unraveling the interfacial structure–performance correlation of flexible metal–organic framework membranes on polymeric substrates” ACS Applied Materials & Interfaces (2019)
  14. “The effect of structural dimensionality on carrier mobility in lead-halide perovskites” Journal of Materials Chemistry A (2019)
  15. “How far does the defect tolerance of lead-halide perovskites range? The example of Bi impurities introducing efficient recombination centers” Journal of Materials Chemistry A (2019)
  16. “Enhanced visible light absorption for lead-free double perovskite Cs 2 AgSbBr 6” Chemical Communications (2019)

2018

  1. “Precursor concentration affects grain size, crystal orientation, and local performance in mixed-ion lead perovskite solar cells” ACS Applied Energy Materials (2018)
  2. “Octahedral connectivity and its role in determining the phase stabilities and electronic structures of low-dimensional, perovskite-related iodoplumbates” APL Materials (2018)
  3. “State‐of‐the‐art electron‐selective contacts in perovskite solar cells” Advanced Materials Interfaces (2018)
  4. “Fundamental Carrier Lifetime Exceeding 1 µs in Cs2AgBiBr6 Double Perovskite” Advanced Materials Interfaces (2018)
  5. “Influence of organic cations on the structural anisotropy in cubic lead halide perovskites” 2018 IEEE (2018)
  6. “Interplay of Grain Size, Crystal Orientation, and Performance in Mixedion Lead Halide Perovskite Films” 2018 IEEE (2018)
  7. “A-Site Cation in Inorganic A3Sb2I9 Perovskite Influences Structural Dimensionality, Exciton Binding Energy, and Solar Cell Performance” Chemistry of Materials (2018)
  8. “Synthesis, crystal structure, magnetic and electronic properties of the caesium-based transition metal halide Cs3Fe2Br9” Journal of Materials Chemistry C (2018)
  9. “Elastic properties and thermal expansion of lead-free halide double perovskite Cs2AgBiBr6” Computational Materials Science (2018)

2017

  1. “Synthesis and Characterization of the Rare-Earth Hybrid Double Perovskites: (CH3NH3)2KGdCl6 and (CH3NH3)2KYCl6” The Journal of Physical Chemistry Letters (2017)
  2. “Factors influencing the mechanical properties of formamidinium lead halides and related hybrid perovskites” ChemSusChem (2017)
  3. “Oriented two-dimensional porous organic cage crystals” Angewandte Chemie International Edition (2017)
  4. “Synthesis and Properties of a Lead-Free Hybrid Double Perovskite: (CH3NH3)2AgBiBr6” Chemistry of Materials (2017)
  5. “Variable temperature and high-pressure crystal chemistry of perovskite formamidinium lead iodide: a single crystal X-ray diffraction and computational study” Chemical Communications (2017)
  6. “Cobalt oxide and N-doped carbon nanosheets derived from a single two-dimensional metal–organic framework precursor and their application in flexible asymmetric supercapacitors” Nanoscale Horizons (2017)
  7. “Functional conductive nanomaterials via polymerisation in nano-channels: PEDOT in a MOF” Materials Horizons (2017)

2016

  1. “Porous organic cage thin films and molecular‐sieving membranes” Advanced Materials (2016)
  2. “Synthesis, crystal structure, and properties of a perovskite-related bismuth phase,(NH4) 3Bi2I9” APL Materials (2016)
  3. “Role of Amine–Cavity Interactions in Determining the Structure and Mechanical Properties of the Ferroelectric Hybrid Perovskite [NH3NH2]Zn(HCOO)3” Chemistry of Materials (2016)
  4. “Tuneable mechanical and dynamical properties in the ferroelectric perovskite solid solution [NH3NH2]1-x[NH3OH]xZn(HCOO)3” Chemical Science (2016)
  5. “Exploring the properties of lead-free hybrid double perovskites using a combined computational-experimental approach” Journal of Materials Chemistry A (2016)
  6. “The synthesis, structure and electronic properties of a lead-free hybrid inorganic–organic double perovskite (MA) 2 KBiCl 6 (MA= methylammonium)” Materials Horizons (2016)

2015

  1. “Mechanical properties of a calcium dietary supplement, calcium fumarate trihydrate” Inorganic Chemistry (2015)
  2. “Mechanical properties of organic–inorganic halide perovskites, CH 3 NH 3 PbX 3 (X= I, Br and Cl), by nanoindentation” Journal of Materials Chemistry A (2015)
  3. “Role of entropic effects in controlling the polymorphism in formate ABX3 metal-organic frameworks” Chemical Communications (2015)
  4. “An extended tolerance factor approach for organic-inorganic perovskites” Chemical Science (2015)

2014

  1. “Solid-state principles applied to organic–inorganic perovskites: new tricks for an old dog” Chemical Science (2014)