Pavlo O. Dral
@pavlodral.bsky.social
Prof. at Xiamen University and NCU in Torun, co-founder of Aitomistic.
Researcher and educator in AI-enhanced computational chemistry.
All opinions expressed are mine and do not necessarily reflect those of my employers.
Researcher and educator in AI-enhanced computational chemistry.
All opinions expressed are mine and do not necessarily reflect those of my employers.
Delighted to present our AI-driven #compchem work at ICCOC 2025, Shenzhen. Huge congrats to my PhD student Xinxin for winning the Best Poster Prize on AIQM methods — she is surely one of the brightest up-and-coming scientists!
November 1, 2025 at 2:58 AM
Delighted to present our AI-driven #compchem work at ICCOC 2025, Shenzhen. Huge congrats to my PhD student Xinxin for winning the Best Poster Prize on AIQM methods — she is surely one of the brightest up-and-coming scientists!
Nice work by my co-supervised PhD student Mateusz!
You can read the work at doi.org/10.1021/acs.... .
You can read the work at doi.org/10.1021/acs.... .
October 25, 2025 at 6:56 AM
Nice work by my co-supervised PhD student Mateusz!
You can read the work at doi.org/10.1021/acs.... .
You can read the work at doi.org/10.1021/acs.... .
Continuing the previous post, here is one of my favorite examples of how things can go wrong when you use universal #ML potentials - MD of H2. I love to show this example to my students, and it is in my online course (aitomistic.com/en/sub/course) at @aitomistic.com .
#compchem
#compchem
October 16, 2025 at 1:55 AM
Continuing the previous post, here is one of my favorite examples of how things can go wrong when you use universal #ML potentials - MD of H2. I love to show this example to my students, and it is in my online course (aitomistic.com/en/sub/course) at @aitomistic.com .
#compchem
#compchem
All-in-one leaning is a very handy method to learning from multiple levels of theory (and data sources in general) simultaneously. Better than alternative transfer learning in many respects. Just out in JCTC: pubs.acs.org/doi/10.1021/...
September 12, 2025 at 8:45 PM
All-in-one leaning is a very handy method to learning from multiple levels of theory (and data sources in general) simultaneously. Better than alternative transfer learning in many respects. Just out in JCTC: pubs.acs.org/doi/10.1021/...
It is always nice to see creative ways the users apply our methods and software (UAIQM & #MLatom) to solve their #compchem problems:
www.sciencedirect.com/science/arti...
You can use them online too at the @aitomistic.com
Hub.
www.sciencedirect.com/science/arti...
You can use them online too at the @aitomistic.com
Hub.
August 20, 2025 at 1:07 AM
It is always nice to see creative ways the users apply our methods and software (UAIQM & #MLatom) to solve their #compchem problems:
www.sciencedirect.com/science/arti...
You can use them online too at the @aitomistic.com
Hub.
www.sciencedirect.com/science/arti...
You can use them online too at the @aitomistic.com
Hub.
AIQM2 just got published in @chemicalscience.rsc.org !
This #ML method's high speed, competitive accuracy, and robustness enable organic reaction #compchem simuls beyond what is possible with the popular DFT methods. It can be used for TS opt and dynamics, often with chem. accuracy.
This #ML method's high speed, competitive accuracy, and robustness enable organic reaction #compchem simuls beyond what is possible with the popular DFT methods. It can be used for TS opt and dynamics, often with chem. accuracy.
August 15, 2025 at 10:00 AM
AIQM2 just got published in @chemicalscience.rsc.org !
This #ML method's high speed, competitive accuracy, and robustness enable organic reaction #compchem simuls beyond what is possible with the popular DFT methods. It can be used for TS opt and dynamics, often with chem. accuracy.
This #ML method's high speed, competitive accuracy, and robustness enable organic reaction #compchem simuls beyond what is possible with the popular DFT methods. It can be used for TS opt and dynamics, often with chem. accuracy.
July 17, 2025 at 8:25 AM
Just landed in Kuala Lumpur to attend #IUPAC2025. If you are there and going to the conference dinner or otherwise want to meet - drop me a message ☺️
July 16, 2025 at 6:29 AM
Just landed in Kuala Lumpur to attend #IUPAC2025. If you are there and going to the conference dinner or otherwise want to meet - drop me a message ☺️
Two of my PhD students graduated!
Lina Zhang did an incredible job of progressing the ML surface hopping dynamics.
Fuchun Ge developed novel NN methods directly predicting MD trajectories, and did lots of work on MLatom and ML potentials.
Each of them have 10+ publications!
dr-dral.com/people
Lina Zhang did an incredible job of progressing the ML surface hopping dynamics.
Fuchun Ge developed novel NN methods directly predicting MD trajectories, and did lots of work on MLatom and ML potentials.
Each of them have 10+ publications!
dr-dral.com/people
July 12, 2025 at 6:03 AM
Two of my PhD students graduated!
Lina Zhang did an incredible job of progressing the ML surface hopping dynamics.
Fuchun Ge developed novel NN methods directly predicting MD trajectories, and did lots of work on MLatom and ML potentials.
Each of them have 10+ publications!
dr-dral.com/people
Lina Zhang did an incredible job of progressing the ML surface hopping dynamics.
Fuchun Ge developed novel NN methods directly predicting MD trajectories, and did lots of work on MLatom and ML potentials.
Each of them have 10+ publications!
dr-dral.com/people
Presenting Aitomia (mlatom.com/aitomia/), available on @aitomistic.com Hub (aitomistic.xyz), at a huge MRS meeting in Xiamen.
Great conference to meet so many friends and colleagues and learn the latest trends in the field of materials design!
Great conference to meet so many friends and colleagues and learn the latest trends in the field of materials design!
July 7, 2025 at 1:22 AM
Presenting Aitomia (mlatom.com/aitomia/), available on @aitomistic.com Hub (aitomistic.xyz), at a huge MRS meeting in Xiamen.
Great conference to meet so many friends and colleagues and learn the latest trends in the field of materials design!
Great conference to meet so many friends and colleagues and learn the latest trends in the field of materials design!
May 7, 2025 at 10:43 AM