Wentao Guo

I am currently a Technical Business Development Manager at Atombeat Inc., based in San Diego. My background is in computational chemistry and data science, and I docus on the intersection of AI, molecular simulation and drug discovery. I also help turn sceintific advances into platforms and companies that can really scale. What drives me is building tools that not only accelerate discovery but also create new opportunies for collaboration and impact accross the industry.

I had my postdoc with Nelson group at CalTech. I earned my Ph.D. in physical organic chemistry under Tantillo group, and M.S. in statistics with an emphasis on data science, and a mom with three cats (kids). To learn more about my research, you may refer to my publications and conferences. Let’s get connected!

News

2025.09.11 I will be giving a talk on the topic of our in silico cyclic peptide discovery platform RiDYMO.PepTX at Boulder peptide symposium. See you there!

2025.08.19 It’s been a packed day at this year’s ACS, with two talks and a poster session running from morning to night. I presented on AI for polymers (in collaboration with Prof. Hongteng Xu) and on AI-aided QSAR for drug discovery. To round it off, we also shared a poster on our NMR prediction framework, recently published in Nature Computational Science. I survived!

2025.07.18 It was truly an honor to host and moderate for the first time — a humbling and inspiring experience. I’m so grateful to have had the opportunity to represent at the Atombeat Inc. workshop in Boston, bringing together minds from both industry and academia to discuss the future of physics-based simulation and AI in drug discovery.

2025.05.29 It was a great honor to attend C-CAS meetup this year at Pittsburg and presenting our latest studies on vinyl carbocation. CMU is such a beautiful campus that fostered so many great scientists and researchers.

2025.03.25 NMRNet is now on Nature Computational Science! We developed a deep learning framework that achieves state-of-the-art accuracy across both solution and solid-phase NMR spectra. By encoding each atom's representation through its pairwise distances to all other atoms in 3D space, the model effectively captures the global chemical environment—a critical factor for accurate chemical shift prediction. We're actively working to further improve the model, and we welcome any feedback, suggestions, or collaborations from the community! Check it now .

2024.10.02 The barbaralyl cation is great once again! The project on the fascinating barbaralyl finally lands as a story on its flexible life — you would never think of another more special cation! Check out the paper in Chemical Science . Special thanks to Dean, a great “pastry chef” for making the poundcake surface, and Kevin for helping bring it all together!

2024.10.01 Wentao officially joined Nelson’s lab at CalTech as a postdoc. Cheers to the new adventures ahead!

2024.08.19 Wentao gave a virtual talk about organometallic chemistry with the title “Flexibility, π-π Stacking, and Ylide Stabilization in Rh(II)-Catalyzed Cyclopropanation” and a poster on classical non-classical carbocation. Great reunion with friends at Denver!

2024.06.14 Wentao has been named the recipient of the Outstanding Dissertation Award this year!

2024.06.13 The 2024 commencement is here! This is also the first time my parents are visiting the US to witness my success and happiness in Davis. Master Guo but not Dr. Guo yet :P But we are close!

2024.05.23 My research work on heavy atom tunneling is out! Two cases in total synthesis through radical pathways are proved to have significant tunneling contributions! I am so glad that OL offered the special topic of radical reactions in chemistry. Check it please click here.

2024.03.26 The cover of NAG2G is finally out. NAG2G is a template-free graph-to-graph deep learning model for single step retrosynthsis task. It outperforms current models with its powerful autoregressive and node-aligned design. Check the paper here!

2024.03.15 Wentao is on the R. Bryan Miller symposium at UC Davis and got the fellowship this year!

2024.02.28 Wentao’s first-author paper is finally published on JACS! This project takes her quite a while… But finally she discovered that the mismatching at TS vibration modes could lead to the formation of undesired product through post-transition state dynamic effect. Check the work here! And the Linkedin post with a awesome cover art.

2023.12.01 Wentao is honored to be a member of the team led by Siyuan Liu, representing DP Tech, which won 1st place in the The CFFF Prize: Quantum Chemistry Molecular Property Prediction Competition organized by Tianchi. The final defense round took place in Shanghai, China.

2023.06.16 Wentao has won the Peter A. Fellowship for the 2022-2023 school year, in recognition of her outstanding academic merit and research promise in the field of Physical Chemistry! However, as she is currently in China, DJ has the honor of shaking hands with Andrew. To know more about the Emeritus Professor Rock, please click here.

2023.05.30 Wentao is the winner of the Outstanding Master’s Student Award for the 2022-2023 school year. Her efforts in learning statistics (not chemistry!) have paid off! Behind the award is the support from her PI, partner, and professors that supported her getting into the program, and of course, the cats.

2022.08.01 Wentao is attending the Houk Research Conference at UCLA, where she is thrilled to have the opportunity to present her research on Rh-catalyzed lactonization reactions. As one of three graduate students selected to speak, she is honored to share her findings with the esteemed group of “Houkies” - researchers associated with the Houk group.