Conferences

Upcoming Events

  1. Pavlo O. Dral. Efficient excited-state simulations with machine learning and semiempirical methodsWorkshop on Structure, Dynamics, SpectroscopyHangzhou Dianzi University, Hangzhou, July 1-4, 2021.
  2. Pavlo O. Dral. Machine Learning and Informatics for Chemistry and Materials, Telluride Science Research Center, online, September 27–October 1, 2021.
  3. Pavlo O. Dral. Quantum Chemistry Assisted by Machine Learning. The XXI Brazilian Symposium on Theoretical Chemistry, online, November 8–12, 2021.
  4. Pavlo O. Dral. Quantum Chemistry Assisted by Machine Learning. Pacifichem 2020 (The 2020 International Chemical Congress of Pacific Basin Societies), Honolulu, Hawaii, USA, December 15–20, 2021.
  5. Pavlo O. Dral. Machine Learning and Semiempirical Methods for Nonadiabatic Dynamics. Pacifichem 2020 (The 2020 International Chemical Congress of Pacific Basin Societies), Honolulu, Hawaii, USA, December 15–20, 2021.
  6. Pavlo O. Dral. Quantum Chemistry Assisted by Machine Learning. The 12th Triennial Congress of the World Association of Theoretical and Computational Chemists, “WATOC 2020”, Vancouver, Canada, July 3–8, 2022.

Invited Lectures and Talks

  1. Pavlo O. Dral. Quantum Chemistry Assisted by Machine Learning. The 32nd Chinese Chemical Society Congress, Zhuhai, Guangdong, China, April 19–22, 2021.
  2. Pavlo O. Dral. Quantum Chemistry Assisted by Machine Learning. TYC Symposium: Machine Learning: application to Chemical Reactions, Zoom https://ucl.zoom.us/j/96696928921?pwd=a3htRlVabGJhd3c3UnUzYWxCc3p3Zz09 (Meeting ID: 966 9692 8921, Passcode: TYCSymp), February 25, 2021.
  3. Pavlo O. Dral. Making quantum chemistry more efficient with semiempirical and machine learning approaches. The 2020 International Workshop on Frontiers of Theoretical and Computational Physics and Chemistry (WFTCPC’ 20), Shenzhen, Guangdong, China, December 4–7, 2020.
  4. Pavlo O. Dral. Machine Learning and Semiempirical Methods for Nonadiabatic Dynamics. The 11th Xiamen Workshop on Surface Chemistry: Excited-state Electronic Structure and Dynamics Theories of Complex Systems, Xiamen, China, December 11–14, 2019.
  5. Pavlo O. Dral. Machine Learning and Semiempirical Methods for Nonadiabatic Dynamics. International Conference on Theoretical and High Performance Computational Chemistry 2019 (CT-HPCC 2019), Guiyang, China, November 2–5, 2019.
  6. Invited talk and co-chairing: Pavlo O. Dral. Quantum Chemistry Assisted by Machine Learning. 10th Triennial Congress of the International Society for Theoretical Chemical Physics, Session on Machine learning and data-driven approaches in chemical physics, Tromsø, Norway, July 11–17, 2019. (abstract)
  7. Pavlo O. Dral, Xin Wu, Walter Thiel. ODMx: New Consistent and Robust Semiempirical Methods. Electronic Structure and Dynamics of Complex Systems, Beijing, China, April 25–30, 2019.
  8. Pavlo O. Dral, Xin Wu, Walter Thiel. The ODMx Methods: New Consistent Semiempirical Methods. Symposium in honor of Tim Clark’s 70th birthday, Erlangen, Germany, April 11, 2019.
  9. Pavlo O. Dral. Talk in the workshop: Accelerating Nonadiabatic Excited-State Dynamics with Machine Learning. Sackler-CECAM school and workshop on Frontiers in Molecular Dynamics: Machine Learning, Deep Learning and Coarse Graining, Tel Aviv, Israel, October 8–12, 2018.
  10. Pavlo O. Dral. Lecture in the school: ML Introduction, Kernel Ridge Regression (KRR). Sackler-CECAM school and workshop on Frontiers in Molecular Dynamics: Machine Learning, Deep Learning and Coarse Graining, Tel Aviv, Israel, October 8–12, 2018.
  11. Pavlo O. Dral. Lecture in the school: Machine Learning (ML) introductionSackler-CECAM school and workshop on Frontiers in Molecular Dynamics: Machine Learning, Deep Learning and Coarse Graining, Tel Aviv, Israel, October 8–12, 2018.
  12. Pavlo O. Dral, Machine Learning for Accelerating Quantum Chemical Simulations II. College of Chemistry and Chemical Engineering, Xiamen University, Xiamen, China, September 20, 2018.
  13. Pavlo O. Dral, Machine Learning for Accelerating Quantum Chemical Simulations. College of Chemistry and Chemical Engineering, Xiamen University, Xiamen, China, September 19, 2018.
  14. Pavlo O. Dral, Semiempirical Quantum Chemical Methods for Efficient Simulations. College of Chemistry and Chemical Engineering, Xiamen University, Xiamen, China, September 18, 2018.
  15. Pavlo O. Dral, Semiempirical Quantum Chemical Methods: Developments and Validation. Weizmann Institute of Science, Rehovot, Israel, August 1, 2018.
  16. Pavlo O. Dral, Machine Learning and Semiempirical Quantum Chemical Methods with Improved Accuracy. Israel, Technion, Haifa, July 29, 2018
  17. Pavlo O. Dral, Machine Learning and Semiempirical Quantum Chemical Methods with Improved Accuracy. Israel, The Hebrew University of Jerusalem, Jerusalem, July 30, 2018
  18. Pavlo O. Dral, Machine Learning and Semiempirical Quantum Chemical Methods with Improved Accuracy. Israel, Tel-Aviv University, Tel Aviv, August 2, 2018.
  19. Pavlo O. Dral, From Semiempirical Quantum Chemical to Very Accurate Machine Learning Methods. Workshop: Modern Approaches to Coupling Scales In Materials Simulations: From Electronic Structure to Applications via Coarse Graining and Machine Learning, Lenggries, Germany, July 2–4, 2018.
  20. Pavlo O. Dral, Towards Reliable Machine Learning for Computational Chemistry and Perspectives for ML Excited-State Molecular Dynamics. Institut de Chimie Radicalaire – Aix Marseille University, Marseille, France, October 25, 2017. (abstract)
  21. Pavlo O. Dral, Reliable Machine Learning for Calculations of Potential Energy Surfaces. TROVE meeting, DESY, Hamburg, February 22, 2017.
  22. Pavlo O. Dral, Towards Reliable Machine Learning for Calculating Quantum Chemical Energies. Institut für Theoretische Chemie und Computerchemie, Heinrich-Heine Universität, Düsseldorf, January 19, 2017.
  23. Pavlo O. Dral, Fast Simulations of Excited States at Different Scales. Excited States Simulations: Bridging Scales workshop, Marseille, France, November 7–10, 2016. (abstract)

Talks

See above the list of invited lectures and talks. Here only contributed talks are listed.

  1. Pavlo O. Dral. Quantum Chemistry Assisted by Machine Learning. The 2nd Quantum International Frontiers, Shanghai, China, November 18–22, 2019.
  2. Pavlo O. Dral, Towards Reliable Machine Learning for Computational Chemistry. 8th Young Chemists’ Symposium Ruhr 2017, Mülheim an der Ruhr, Germany, October 12, 2017.
  3. Pavlo O. Dral, Walter Thiel, Towards Next-Generation Semiempirical QM Methods and Reliable Machine Learning-Based Techniques. The 11th European Conference on Theoretical and Computational Chemistry, Barcelona, Spain, September 4–7, 2017.
  4. Pavlo O. Dral, Alec Owens, Walter Thiel, Reliable Machine Learning for Calculating Quantum Mechanical Energies. The 53rd Symposium on Theoretical Chemistry “Big Data in Chemistry: From Molecular Structure to Condensed Phase Dynamics” (STC 2017), Basel, Switzerland, August 21–25, 2017. (abstract)
  5. Pavlo O. Dral, Machine Learning for Predicting Accurate Quantum Chemical Energies. 2016 AIChE Annual Meeting, San Francisco, USA, November 13–18, 2016. (abstract)
  6. Pavlo O. Dral, Walter Thiel, The Quest for Accurate Semiempirical Methods. The 29th Molecular Modeling Workshop 2015, Erlangen, Germany, March 9–11, 2015; p. 33. (abstract)
  7. Pavlo O. Dral, Timothy Clark, UNO–CAS Calculations of Band Gaps of Carbon Systems. Klausurtagung des SFB 953, Bad Staffelstein, Germany, April 27–29, 2012.
  8. Pavlo O. Dral, Timothy Clark, Application of Semiempirical UNO–CI and CI Methods in Nanoelectronics. The 26th Molecular Modelling Workshop, Erlangen, Germany, March 12–14, 2012; p. 39. (abstract)
  9. Pavlo O. Dral, Timothy Clark, Modeling Molecular Electronic Properties with Semiempirical UNO–CAS. The 25th Molecular Modelling Workshop, Erlangen, Germany, April 4–6, 2011; p. 25. (abstract)
  10. Pavlo O. Dral, Tatyana E. Shubina, Andreas Hirsch, Timothy Clark, Hydrogenation of Fullerene C60: A Theoretical Investigation. The 13th JungChemikerForum Spring Symposium, Erlangen, Germany, March 23–26, 2011; p. 36.
  11. Pavlo O. Dral, Andrey A. Fokin, Theoretical Modeling of Alkane C-H Substitutions with Nitronium Cation Complexes. The 2nd International (4th All-Ukrainian) Theoretical and Practical Conference of Students, Postgraduates and Young Scientists in Chemistry and Chemical Technology, Kiev, Ukraine, April 22–24, 2009; p. 58.
  12. Pavlo O. Dral, Andrey A. Fokin, Quantum-Mechanical Computations of Alkane Nitrolysis. The 1st International (3rd All-Ukrainian) Theoretical and Practical Conference of Students, Postgraduates and Young Scientists in Chemistry and Chemical Technology, Kiev, Ukraine, April 23–25, 2008.
  13. Pavlo O. Dral, Quantum-Mechanical Computations of Alkane Nitrolysis. Innovation in Science and Technology, Kiev, Ukraine, March 25, 2008; p. 156.