Publications: 2020 – Recent



B.A. Koscher, R.B. Canty, M.A. McDonald, K.P. Greenman, C.J. McGill, C.L. Bilodeau, W.Jin, H. Wu, F.H. Vermeire, B. Jin, T. Hart, T. Kulesza, S.-C. Li, T.S. Jaakkola, R. Barzilay, R. Gómez-Bombarelli, W.H. Green, K.F. Jensen, Autonomous, multiproperty-driven molecular discovery: From predictions to measurements and back, Science 382, eadi1407 (2023)

R.B. Canty, B.A. Koscher, M.A. McDonald, and K.F. Jensen, Integrating autonomy into automated research platforms, Digital Discovery, 2, 1259-1268 (2023)

D.J. Griffin, C.W. Coley, S.A. Frank, J.M. Hawkins, and K. F. Jensen, Opportunities for machine learning and artificial intelligence to advance synthetic drug substance process development, Org. Process Res. Dev. 27 (11), 1868-1879 (2023)

K. Sankaranarayanan and K.F. Jensen, Computer-assisted multistep chemoenzymatic retrosynthesis using a chemical synthesis planner, Chem. Sci., 14, 6467–6475 (2023)

D.J. Walsh, W. Zou, L. Schneider, R. Mello, M. E. Deagen, J. Mysona, T.-S. Lin, J.J. de Pablo, K. F. Jensen, D. J. Audus,, and B.D. Olsen, Community Resource for Innovation in Polymer Technology (CRIPT): A Scalable Polymer Material Data Structure, ACS Central Science 9 (3), 330-338 (2023)

N. S. Eyke, T. N. Schneider, B. Jin, T. Hart, S. Monfette, J. Hawkins, P. D. Morse, R. Howard, D. M. Pfisterer, K. Y. Nandiwale and K. F. Jensen, Parallel multi-droplet platform for reaction kinetics and optimization, Chem. Sci.,14, 8798 – 8809 (2023).

C. Bilodeau, A. Kazakov, S. Mukhopadhyay, J. Emerson, T. Kalantar, C. Muzny, and K.F. Jensen, Machine learning for predicting the viscosity of binary liquid mixtures, Chem. Eng. J. 464 142454 (2023)

A.P. Udepurkar, K.Y. Nandiwale, K.F. Jensen and S. Kuhn, Heterogeneous photochemical reaction enabled by an ultrasonic microreactor, React. Chem. Eng., 8, 1930-1936 (2023)

J.L. Lansford, K.F. Jensen, Brian C. Barnes, Physics-informed Transfer Learning for Out-of-sample Vapor Pressure Predictions, Propellants Explos. Pyrotech. 48, e20220026 (2023)

C. P. Haas, M. Lübbesmeyer, E. Jin, M.A McDonald, B. Koscher, N. Guimond, L. Di Rocco, H. Kayser, S. Leweke, S. Niedenführ, R. Nicholls, E. Greeves, D. Barber, J. Hillenbrand, G. Volpin, and K.F. Jensen, Open-source chromatographic data analysis for reaction optimization and screening, ACS Cent. Sci. 9 (2), 307-317 (2023) 

D.J. Walsh, T.N. Schneider, B.D. Olsen, and K.F. Jensen, Design and simulation of a uniform irradiance photochemical platform, React. Chem. Eng, 8, 416–423 (2023)



A.F. Zahrt, Y. Mo, K.Y. Nandiwale, R. Shprints, E. Heid, K.F. Jensen, Machine learning guided discovery of electrochemical reactions, J. Am. Chem. Soc. 144, 49, 22599–22610 (2022).  Highlighted in the Pipeline

M.E. Deagen, D.J. Walsh, D.J Audus, K. Kroenlein, J.J. de Pablo, K. Aou, Kyle Chard, K.F. Jensen, and B.D. Olsen, Networks and interfaces as catalysts for polymer materials innovation, Cell Reports Physical Science 3, 101126 (2022).

J.L. Lansford, B.C. Barnes, B.M. Rice, and K.F. Jensen, Building Chemical Property Models for Energetic Materials from Small Datasets Using a Transfer Learning Approach, J. Chem. Inf. Model. 62, 22, 5397–5410 (2022).

A.M.K. Nambiar, C.P. Breen, T. Hart, T. Kulesza, T. F. Jamison, and K.F. Jensen, Bayesian optimization of computer-proposed multistep synthetic routes on an automated robotic flow platform, ACS Cent. Sci., 8, 6, 825–836 (2022)

R. Gérardy, A.M.K. Nambiar, T. Hart, P.T. Mahesh, and K.F. Jensen, Photochemical synthesis of the bioactive fragment of salbutamol and derivatives in a self-optimizing flow chemistry platform, Chem. Eur. J. 15, e202201385 (2022)

K.Y. Nandiwale, T. Hart, A.F. Zahrt, A.M. K. Nambiar, P.T. Mahesh, Y. Mo, M.J. Nieves-Remacha, M.D. Johnson, P. García-Losada, C. Mateos, J.A. Rincón and K.F. Jensen, Continuous stirred-tank reactor cascade platform for self-optimization of reactions involving solids, React. Chem. Eng 7, 1315-1327 (2022).

K. Sankaranarayanan, E. Heid, C.W. Coley, D. Verma, W.H. Green, and K.F. Jensen, Similarity based enzymatic retrosynthesis, Chem. Sci., 13, 6039–6053 (2022)

R. van Putten, N.S. Eyke, L.M. Baumgartner, V.L. Schultz, Georgy A. Filonenko, K.F. Jensen, and E. A. Pidko, Automation and microfluidics for the efficient, fast, and focused reaction development of asymmetric hydrogenation catalysis, ChemSusChem 2022, e202200333

C. Bilodeau, W. Jin, T. Jaakkola, R. Barzilay, and K.F. Jensen, Generative models for molecular discovery: Recent advances and challenges, WIREs Comput Mol Sci.;e1608 (2022)

M.G. Booty, K.A. Hlavaty, A. Stockmann, E.I. Ozay, Carolyne Smith, L. Tian, E. How, D. Subramanya, A. Venkitaraman, C. Yee, O. Pryor, K. Volk, K. Blagovic, I. Vicente-Suarez, D. Yarar, M. Myint, A. Merino, J. Chow, T. Abdeljawad, H. An, S. Liu, S. Mao, M. Heimann, L. Talarico, M.K. Jacques, E. Chong, L. Pomerance, J.T. Gonzalez, U.H. von Andrian, K.F. Jensen, R.Langer, H. Knoetgen, C. Trumpfheller, P. Umaña, H. Bernstein, A. Sharei and S.M. Loughhead, Microfluidic squeezing enables MHC class I antigen presentation by diverse immune cells to elicit CD8+ T cell responses with antitumor activity, J. Immunol, (2022)

C. Bilodeau, W. Jin, H. Xu, J.A. Emerson, S. Mukhopadhyay, T. H. Kalantar, T. Jaakkola, R. Barzilay, and K. F. Jensen, Generating molecules with optimized aqueous solubility using iterative graph translation, React. Chem. Eng 7, 297 (2022)



S.M. Kearnes, M.R. Maser, M. Wleklinski, A. Kast, A.G. Doyle, S.D. Dreher, J.M. Hawkins, K.F. Jensen, and C.W. Coley, The Open Reaction Database, J. Am. Chem. Soc. 143, 18820−18826 (2021)

R. Duvadie, A. Pomberger, Y. Mo, E.I. Altinoglu, H.-W. Hsieh, K.Y. Nandiwale, V.L. Schultz, K.F. Jensen, and R.I. Robinson, Photoredox iridium−nickel dual catalyzed cross-electrophile coupling: from a batch to a continuous stirred-tank reactor via an automated segmented flow reactor, Org. Process Res. Dev. 25, 2323−2330 (2021)

H. Zhang, A. Ładosz, K.F. Jensen, Design and operation of an enhanced pervaporation device with static mixers, AIChE J.,(2021), e17455. DOI: 10.1002/aic.17455

F. Florit, A.M.K. Nambiar, C.P. Breen, T.F. Jamison and K. F. Jensen, Design of dynamic trajectories for efficient and data-rich exploration of flow reaction design spaces, React. Chem. Eng., 6 2306-231 (2021).

C. Armstrong, Y. Miyai, A. Formosa, D. Thomas, E. Chen, T. Hart, V. Schultz, B.K. Desai, A.Y. Cai, A. Almasy, K.F. Jensen, L. Rogers, and T Roper, On-Demand Continuous Manufacturing of Ciprofloxacin in Portable Plug-and-Play Factories: Development of a Highly Efficient Synthesis for Ciprofloxacin, Org. Process Res. Dev. 25, 7, 1524–1533 (2021)

J. Guo, A.S. Ibanez-Lopez, H. Gao, V. Quach, C.W. Coley, K.F. Jensen, and R. Barzilay, Automated Chemical Reaction Extraction from Scientific Literature, J. Chem. Inf. Model. (2021)

C. P. Breen, A.M.K. Nambiar, T. F. Jamison, and K.F. Jensen, Ready, Set, Flow! Automated Continuous Synthesis and Optimization, Trends in Chemistry, 3 373-386 (2021)

I. Lignos, Y. Mo, L. Carayannopoulos, M. Ginterseder, M.G. Bawendi, and K.F. Jensen, A high-temperature continuous stirred-tank reactor cascade for the multistep synthesis of InP/ZnS quantum dots, React. Chem. Eng., 6, (2021). DOI: 10.1039/d0re00454e

F. Florit, R. Rota, K.F. Jensen, Dispersion in coiled tubular reactors: A CFD and experimental analysis on the effect of pitch, Chem. Eng. Sci., 233 116393 (2021)

Y. Guan, C.W. Coley, H. Wu, D. Ranasinghe, E. Heid, T.J. Struble, L. Pattanaik, W.H. Green, and K.F. Jensen, Regio-selectivity prediction with a machine learned reaction representation and on-the-fly quantum mechanical descriptors, Chem. Sci., 12, 2198-208 (2021).

N.S. Eyke, B.A. Koscher, and K.F. Jensen, Toward machine learning-enhanced high-throughput experimentation, Trends in Chemistry, 3 120-132 (2021)

H. Gao, J. Pauphilet, T.J. Struble, C.W. Coley, and K.F. Jensen, Direct optimization across computer-generated reaction networks balances materials use and feasibility of synthesis plans for molecule libraries, J. Chem. Inf. Model. 61, 493-504 (2021).

Y. Mo, Y. Guan, P. Verma, J. Guo, M. E. Fortunato, Z. Lu, C. W. Coley and K. F. Jensen, Evaluating and clustering retrosynthesis pathways with learned strategy, Chem. Sci., 12 1461-1478 (2021).



A. Ładosz, C. Kuhnle, and K.F. Jensen, Characterization of reaction enthalpy and kinetics in a microscale flow platform, React. Chem. Eng., 5, 2115-2122 (2020).

X. Wang, Y. Qian, H. Gao, C.W. Coley, Y. Mo, R. Barzilay, and K.F. Jensen, Towards efficient discovery of green synthetic pathways with Monte Carlo tree search and reinforcement learning, Chem. Sci. 11, 10959-10972 (2020).

X. Duan, J. Tu, A.R. Teixeira, L. Sang, K.F. Jensen and J. Zhang, An automated flow platform for accurate determination of gas–liquid–solid reaction kinetics, React. Chem. Eng., 5, 1751-1758 (2020).

Y. Mo, G. Rughoobur, A.M K. Nambiar, K. Zhang, and K.F. Jensen, A multifunctional microfluidic platform for high-throughput experimentation of electroorganic chemistry, Angew. Chemie Int. Ed., 59 (47) 20890-20894 (2020).

N.S. Eyke, W.H. Green, K.F. Jensen, Iterative experimental design based on active machine learning reduces the experimental burden associated with reaction screening, React. Chem. Eng. 5, 1963–1972 (2020).

L. Rogers, N. Briggs, R. Achermann, A. Adamo, M. Azad, D. Brancazio, G. Capellades, G. Hammersmith, T. Hart, J. Imbrogno, L.P. Kelly, G. Liang, C. Neurohr, K. Rapp, M.G. Russell, C. Salz, D.A. Thomas, L. Weimann, T.F. Jamison, A.S. Myerson, and K.F. Jensen, Continuous production of five active pharmaceutical ingredients in flexible plug-and-play modules: A demonstration campaign, Org. Process Res. Dev. 24, 10, 2183–2196 (2020).

T. Hart, V.L. Schultz, D.A. Thomas, T. Kulesza, and K.F. Jensen, Development of a versatile modular flow chemistry benchtop system, Org. Process Res. Dev. 24, 10, 2105–2112 (2020).

M.E. Fortunato, C.W. Coley, B.C. Barnes, and K. F. Jensen, Data augmentation and pretraining for template-based retrosynthetic prediction in computer-aided synthesis planning, J. Chem. Inf. Model. 60, 7, 3398–3407 (2020).

Y. Mo, Z. Lu, G. Rughoobur, P. Patil, N. Gershenfeld, A. I. Akinwande, S.L. Buchwald, and K.F. Jensen, Microfluidic electrochemistry for single-electron transfer redox-neutral reactions, Science 368, 1352–1357 (2020).

A.B. Wood, K.Y. Nandiwale, Y. Mo, B. Jin, A. Pomberger, V.L. Schultz, F. Gallou, and K.F. Jensen, and B.H. Lipshutz, Continuous flow Suzuki–Miyaura couplings in water under micellar conditions in a CSTR cascade catalyzed by Fe/ppm Pd nanoparticles, Green Chemistry, 22, 3441 (2020)

I. Lignos, H. Utzat, M.G. Bawendi, and K.F. Jensen, Nanocrystal synthesis, μfluidic sample dilution and direct extraction of single emission linewidths in continuous flow, Lab Chip 20, 1975-1980 (2020).

T.J. Struble, J.C. Alvarez, S.P. Brown, M. Chytil, J. Cisar, R.L. DesJarlais, O. Engkvist, S.A. Frank, D.R. Greve, D.J. Griffin, X. Hou, J.W. Johannes, C. Kreatsoulas, B. Lahue, M. Mathea, G. Mogk, C.A. Nicolaou, A.D. Palmer, D.J. Price, R.I. Robinson, S. Salentin, L. Xing, T. Jaakkola, W.H. Green, R. Barzilay, C.W. Coley, and  K.F. Jensen. Current and future roles of artificial intelligence in medicinal chemistry synthesis. J. Med. Chem. 63, 8667−8682 (2020).

T.J. Struble, C.W. Coley, and K.F. Jensen, Multitask prediction of site selectivity in aromatic C–H functionalization reactions, React. Chem. Eng., 5, 896-902 (2020).

K.F. Jensen, Radial flow system decouples reactions in automated synthesis of organic molecules. Nature 579 (7799):346-348 (2020).

I. Lignos, H. Ow, J.P. Lopez, D. McCollum, H. Zhang, J. Imbrogno, Y. Shen, C. Sehoon, W. Wang, and K.F. Jensen, Continuous Multistage Synthesis and Functionalization of sub-100 nm Silica Nanoparticles in a 3D-printed CSTR Platform, ACS Applied Materials & Interfaces, 12, 5, 6699-6706 (2020).

H. Gao, C.W.Coley, T.J.Struble, L. Li, Y. Qian, W.H.Green, K.F. Jensen, Combining retrosynthesis and mixed-integer optimization for minimizing the chemical inventory needed to realize a WHO essential medicines list, React. Chem. Eng., 5, 367-376 (2020).

M. Lusardi, T. Struble, A. R. Teixeira, and K.F. Jensen, Identifying the roles of acid-base sites in formation pathways of tolualdehydes from acetaldehyde over MgO-based catalysts, Catal. Sci. Technol., 10, 536-548 (2020).

C. W. Coley, N. S. Eyke, K.F. Jensen: Autonomous discovery in the chemcal Sciences. Part I: Progress, Angewandte Chemie, 59 (51) 22858-22893 (2020).

C. W. Coley, N.S. Eyke, and K. F. Jensen: Autonomous discovery in the chemical sciences. Part II: Outlook, Angewandte Chemie 59 (52) 23414-23436 (2020).

J. Zhang, A.R. Teixeira, H. Zhang, and K.F. Jensen. Determination of fast gas–liquid reaction kinetics in flow. React. Chem. Eng., 5, 51-57 (2020).

H. Zhang, T. Kopfmueller, R. Achermann, J. Zhang, A. Teixeira, Y. Shen, and K.F. Jensen. Accessing multidimensional mixing via 3D printing and showerhead micromixer design. AIChE Journal, 66, e16873 (2020).