Rangsiman Ketkaew

Ph.D. Student in Computational Chemistry and Machine Learning at UZH

About Me

RK I am a Ph.D. student in computational chemistry and machine learning at Department of Chemistry, University of Zurich, Switzerland. My current research relies on atomistic simulation with ab initio molecular dynamics (based on quantum chemistry) and enhanced sampling techniques to calculate free energies of condensed phased systems. I am now interested in applying machine learning and graph theory to design new molecules and investigate chemical reactions. My interest also extends to the development and improvement of open-source software using cloud-based and full stack technology. I am currently a member of LightChEC and NCCR Catalysis advised by Prof. Sandra Luber.

Before Zurich, I was a scientist at the New Equilibrium Biosciences (from 2019 to 2020) working on computational chemistry and machine learning for drug discovery. I helped the team design and set up AWS infrastructures for performing high-performance molecular dynamics simulations and training neural network models for developing specific-purpose molecular force fields for studying intrinsically disordered proteins (IDP) structures.

In 2016 and 2019, I received Bachelor's and Master's degrees respectively from Thammasat University, Thailand, where I focused on several research topics in computer modeling ranging from density functional theory to multiscale (coarse-grained model) simulation under the supervision of Prof. Yuthana Tantirungrotechai. During my education at that time, I received the NCTU Taiwan Elite International Internship Scholarship and worked at NCTU in the research group of Prof. Jen-Shiang K. Yu in 2015 and 2018, respectively. In 2016, I was also a visiting student at ICTP, Trieste, Italy. In addition, I won the royal winner award of Thailand Computational Chemistry Challenge (TCCC) 2016. For the competition, I used the dissipative particle dynamics technique to investigate the mechanical properties of crosslinking-polyisoprene (natural rubber) reinforced by single-walled carbon nanotubes.

Resources

Contributions

Publications

  1. Enabling Direct Photoelectrochemical H2 Production using Alternative Oxidation Reactions on WO3.
    N. Plainpan, R. Ketkaew, S. Luber, K. Sivula. DOI: 10.2533/chimia.2023.110
  2. DeepCV: A Deep Learning Framework for Blind Search of Collective Variables in Expanded Configurational Space.
    R. Ketkaew, S. Luber. DOI: 10.1021/acs.jcim.2c00883
  3. Two Novel Dinuclear Cobalt Polypyridyl Complexes in Electro- and Photocatalysis for Hydrogen Production: Cooperativity Increases Performance.
    N. Weder, N. S. Grundmann, B. Probst, O. Blacque, R. Ketkaew, F. Creazzo, S. Luber, R. Alberto. DOI: 10.1002/cssc.202201049
  4. Effects of surface wettability on (001)-WO3 and (100)-WSe2: A spin-polarized DFT-MD study.
    F. Creazzo, R. Ketkaew, S. Luber. DOI: 10.1016/j.apsusc.2022.154203
  5. Machine learning-assisted discovery of hidden states in expanded free energy space.
    R. Ketkaew, F. Creazzo, S. Luber. DOI: 10.1021/acs.jpclett.1c04004
  6. A concise review on recent developments of machine learning for the prediction of vibrational spectra. (selected as journal cover).
    R. Han, R. Ketkaew*, S. Luber. DOI: 10.1021/acs.jpca.1c10417
  7. Electronic Communication and Photoinduced Intramolecular Electron Transfer in Hybrid Ru(II)-Re(I) Complexes Using Eigenstate-Based and Diabatic-State-Based Models.
    R. Ketkaew. DOI: 10.26434/chemrxiv-2022-40c31-v3
  8. Closer look at inverse electron demand Diels-Alder and nucleophilic addition reactions on s-Tetrazines using enhanced sampling methods.
    R. Ketkaew, F. Creazzo, S. Luber. DOI: 10.1007/s11244-021-01516-y
  9. How ab initio molecular dynamics can change the understanding on transition metal catalysed water oxidation.
    M. Schilling, R. Ketkaew*, S. Luber. DOI: 10.2533/chimia.2021.195
  10. OctaDist: a tool for calculating distortion parameters in spin crossover and coordination complexes (https://octadist.github.io).
    R. Ketkaew, Y. Tantirungrotechai, G. Chastanet, P. Guionneau, P. Harding, M. Marchivie, and D. J. Harding. DOI: 10.1039/D0DT03988H
  11. Dissipative Particle Dynamics Study of SWCNT Reinforced Natural Rubber Composite System: An Important Role of Self-Avoiding Model on Mechanical Properties (selected as journal cover).
    R. Ketkaew and Y. Tantirungrotechai. DOI: 10.1002/mats.201700093
  12. Solvatomorphism and anion effects in predominantly low spin iron(iii) Schiff base complexes.
    T. Boonprab, P. Harding, K. S. Murray, W. Phonsri, S. G. Telfer, A. Alka ̧s, R. Ketkaew, Y. Tantirungrotechai, G. N. L. Jamesone, and D. J. Harding. DOI: 10.1039/C8DT02016G
  13. Microwave-assisted one-pot functionalization of metal-organic framework MIL-53(Al)-NH2 with copper(II) complexes and its application in olefin oxidation.
    T. Bunchuay, R. Ketkaew, P. Chotmongkolsap, T. Chutimasakul, J. Kanarat, Y. Tantirungrotechai, and J. Tantirungrotechai. DOI: 10.1039/C7CY01941F

Contact

Zurich, Switzerland
rangsiman.ketkaew[!at!]chem.uzh.ch
rangsiman1993[!at!]gmail.com
+41 44 63 54689
https://rangsimanketkaew.github.io

CV

My academic CV and resume.


My tech resume.

Skills

Bash, Python, C++, Fortran, LaTeX

Unix/Linux, AWS Cloud and system administration, Git, Vi(m)

Machine (Deep) learning, Sci-kit learn, TensorFlow

Parallel/distributed computing, distributed system

Computational chemistry software benchmarking

Space

Projects

Cabinet

Favorite books

Favorite articles

Favorite discussions