The AI and Quantum at the interface of Chemistry and Mathematics' research group is hosted by both the Departments of Mathematics and Statistics and of Chemistry and Biomolecular Sciences at the uOttawa. Our research is developed in the framework of the Canada Research Chair (see press release), the AI4Science @uOttawa and the Nexus for Quantum Technologies Institute.

[OQMG Network] We are part of the Research Network between Ottawa, Queen's, McMaster and Guelph. We are looking for talended PhD students and Postdocs to join our team and perform research at the interface of mathematics, chemistry, quantum physics, scientific computing and artificial intelligence.

[Open Positions] Several PhD and Postdoctoral positions are available in our research group as well as many research oportunities for undergraduate and master students. Graduate students and young researchers from Ukraine are warmly encouraged to contact us.

There is no valid justification for a war and the genocide that is happening in Ukraine. I support the UN statement on Russia’s invasion in Ukraine. Similarly, I stand with Palestine.

Diversity Axioms

We do agree with the diversity axioms of Federico Ardila (and extended it to Science):
Axiom 1. Mathematical (Scientific) talent is distributed equally among different groups, irrespective of geographic, demographic, and economic boundaries.
Axiom 2. Everyone can have joyful, meaningful, and empowering mathematical (scientific) experiences.
Axiom 3. Mathematics (Sciences) is a powerful, malleable tool that can be shaped and used differently by various communities to serve their needs.
Axiom 4. Every student deserves to be treated with dignity and respect.

Recent Activities

- The Institute of Pure and Applied Matheamtics (IPAM) will be hosting the Thematic Program on Non-commutative Optimal Transport. Applications are open to attend and participate for extended periods up to the entire length of the program.

- From 27th Jan to 30th Jan 2025, Heather Kulik, Stefan Vuckovic and AG are organizing the workshop "Density Functional Theory and Artificial Intelligence learning from each other" at the CECAM, Lausanne, Switzerland.

- In September 2024, together with with Kasia Pernal, Alessandro Rudi and Dario Trevisan, we are organizing the workshop on Quantum Optimal Transport and Applications at the Palazzone della Scuola Normale in Cortona (Italy).

- AG will attend and give a talk at the 30th Canadian Symposium on Theoretical and Computational Chemistry (CSTCC), to be held in Halifax, Nova Scotia, in 21-25th July 2024.

- AG will give a talk at the conference ``50 years of Calculus of Variations" that will take place at the University of Pisa from 20 to 22th May 2024. The conference will also celebrate the 70th birthday of Giuseppe Buttazzo.

- AG will visit the American Institute of Mathematics (AIM, USA), that has a new home at Caltech, in the week of April 22-26, 2024.

- AG will give a seminar at the The School of Mathematics of Latin America and the Caribbean (EMALCA) 2024 - in honor of Jacob Palis. The year the event take place in Uberaba (Brazil), in the weeks of April 1st-12th.

- AG will give a talk in the special session ``Recent Advances in Optimal Transport and Applications" to be held at the upcoming Spring Eastern Sectional meetings of the American Mathematical Society (AMS) to be held in Washington, DC from April 6 - 7, 2024.

- From 12th to 16th February 2024, AG will attend the traditional Italian Calculus of Variations workshop in Riccione (Italy).

- Mariam Elsayed, Denys Ruban and Ivan Zhytkevych have joined our group as MSc student. They will be working on mathematial aspects of machine learning.

- During the Winter term, AG will be a visiting professor at the University of Genoa and the Machine Learning Genoa Center. We acknowledge finantial support from the University of Genoa and the European Laboratory for Learning and Intelligent Systems (ELLIS).

- On November 9th, AG visited Xin Yang Lu at Lakehead University and give a Colloquium talk at the Department of Mathematics and Statistics.

- Our group partecipated of the Applied Analysis Days between CarletonU and uOttawa on October 20th. Emanuele Caputo gave a talk on Optimal Transport and Metric Geometry.

- On October 20th, AG visited Maria Teresa Chiri at the beautiful Queen's University and gave a Colloquium talk at the Department of Mathematics and Statistics.

- Nataliia Monina passed her PhD comprehensive exam in October. Congratulations, Nataliia!.

- Emanuele Caputo gave a talk at the uOttawa Math&Stats Colloquium on October 11th.

- Nataliia Monina gave a talk at the uOttawa Applied Math Seminar on September 29th.

- Akshay Ramachandran (CWI, Amsterdam) visited our research group and gave a talk at the Math Colloquium on September 27th.

- Emanuele Caputo joined our research group as a postdoctoral researcher. He will be working at the interface of Optimal Transport and Metric Geometry.

- In September, Zak Brannan and Zhiyi Lin joined our research group. Zak started his PhD in Mathematics at uOttawa, while Zhiyi start the work towards his MSc thesis.

- In August, Denys Ruban and Ivan Zhytkevych joined our research group and will be working on computational optimal transport. Their research are financed by MITACS.

- In August, AG will atttended the International Congress on Industrial and Applied Mathematics (ICIAM, 20-25th Aug) and gave a talk at a mini-symposium organized by Arnaud Doucet, Ricardo Baptista, Tiangang Cui and Youssef Marzouk.

- AG gave a talk at the 2023 workshop of the AARMS CRG on Scientific Machine Learning taking place at the University of New Brunswick campus in Fredericton in July 31st and August 1st.

- AG gave a talk at The international workshop on Mathematical Analysis and Applications 2023 that took place in at the School of Arts and Sciences, National University of Mongolia, Ulaanbaatar, Mongolia, from July 26-28, 2023.

- Rebecca Mulder (UNB, Canada) joined our research group in July as a summer intern. She was co-supervised with Stijn De Baerdemacker (UNB) and worked on quantum algorithms.

- Oliver Tse gave a talk at July 20th at NRC on "Quantum Computing with Rydberg-atom quantum processors".

- Annina Lieberherr gave a talk on "Vibrational strong coupling in liquid water from cavity molecular dynamics" on July 4th at the Department of Chemistry and Biomolecular Sciences.

- In June, Olivia Green (Nottingham, UK) joined our research group a summer intern. She was financed by MITACS Globalink program and worked on applications of Optimal Transport in Chemistry.

- Zhiyi Lin (Math&Stats, uOttawa) joined our research group as a summer intern.

- Our group particpated to the Annual meeting of the Ottawa-Queen's-McMaster-Guelph (OQMG) network from 7th to 11th June at Queen's University. Fanch Coudreuse, Dmitry Evdokimov and Nataliia Monina gave practical sections on their research work.

- Oliver Tse will be visiting our group this summer and will be teaching a course on Gradient Flows in the space of probability measures with applications in Machine Learning.

- Fanch Coudreuse, Dmitry Evdokimov, Robert de Keijzer, Annina Lieberherr, Nataliia Monina and Adolfo Vargaz-Jimenez presented their research work at the Canadian Mathematical Society summer meeting that took place on June 2nd-5th.

- Robert de Keijzer (TU/e) visited our research group at uOttawa from 24th May to June 4th. He gave a mini-lecture series and practical/hand-on tutorial on Quantum computing in the noisy intermediate-scale quantum era.

- From June to October, Annina Lieberherr (Oxford, UK) is visiting our research group and work at the interface of Molecular Dynamics and Machine Learning.

- Natallia Monina gave a talk at the 16th Annual Ottawa Mathematics and Statistics Conference.

- From May 22nd and 24th, AG attended of the 1st Workshop of the Canada-France Quantum Alliance. He will take advantage of this visit to collaborate with Filippo Vicentini (EPFL & École Polytechnique).

- Pavlo Pelikh has been awarded the uOttawa PhD Mobility Program in France scholarship and will spend the summer term at École Polytechnique working with Filippo Vicentini.

- Marco Caroccia will be visiting our research group in May and June 2023. He will give a talk at the CRM-Math Colloquium on April 25th. He will also teach an advanced course in Calculus of Variations with an application to Machine Learning.

- AG visited the University of Fribourg, from 16th to 22nd April, to work with Enrico Le Donne. He gave one talk at the Mathematics Colloquium and one seminar at the Department of Chemistry.

- Fanch Coudreuse gave a talk on Optimal transport applied to traffic planning on graphs at the Math Club on April 14th.

- In April, Manuela Girotti (SMU & MILA) visited our group and giving a talk at the Math Colloquium on April 4rd.

- This semester, Pavlo Pelikh, together with Michael Wong, organized the Math Club at uOttawa.

- From 20th to 24th March 2023, AG and Fanch Coudreuse were visiting the American Institute of Mathematics in San Jose, California.

- Adil Salim (Microsoft) visited our group and gave a talk at the Math Colloquium on March 14th. We celebrated the Pi day together with the Math & Stats Graduate students association.

- Aram-Alexandre Pooladian (NYU & Meta AI) visited our group and gave a talk at the Applied Mathematics seminar on March 13th.

- Pavlo Pelikh has officially started his (fast-track) PhD in January 2023.

- Fanch Coudreuse is visiting our research group from January to July and will be working on Quantum Optimal Trasport. He is a PhD student at ENS Lyon (France).

- Valeriia Kolesnyk and Pavlo Pelikh were awared the Ontario-Ukraine Solidarity Scholarship. Congratulations for bofh of them!

- We have co-organized the School The Mathematics of Machine Learning at Centro De Giorgi, Pisa (Italy) from 10th to 14th January 2023. A Workshop following the topics of the School will take place also at Centro De Giorgi from 17th to 21st January 2023.

- Between January 10th and 13th AG visited the University of Berkeley and gave a talk at the Simons Institute for theory of Computing during the Geometric Methods in Optimization and Sampling Workshop.

- In December 11th-16th AG will be at the Institute of Pure and Applied Mathematics (IPAM) working on High Dimensional PDEs.

- Nikita Davydov joined our research group as a visiting student and will be working on AI for Chemistry. He is an undergraduate student in Kharkiv (Ukraine) and his internship is supported by MITACS.

Past Activities (2022)

- In December 11th-16th AG visited he Institute of Pure and Applied Mathematics (IPAM) and gave a talk at the High Dimensional PDEs workshop.

- Lorenzo Portinale (Bonn, Germany) visited the University of Ottawa from 25th November to 6th December and gave a talk at the Math Colloquium.

- Stijn De Baerdemacker visited our research group from 7th to 9th November and gave a talk at the Colloquium of the Department of Mathematics and Statistics.

- In October 20th, AG gave a talk to undergraduate students at MathClub, organized by Elizabeth Maltais at uOttawa.

- Pavlo Pelikh jointed our research group from Kyiv Polytechnic Institute in Ukraine. He is a graduate student in the Department of Mathematics and Statistics at uOttawa.

- Nicola Gigli visited the University of Ottawa and gave a talk at the Colloquium of the Department of Mathematics and Statistics on September 27th.

- [School and Workshop] From 5th-9th September, AG co-organized the XI Young European Statisticians (YES) Workshop entitled Optimal Transport, Statistics, Machine Learning and moving in between in Eindhoven, The Netherlands.

- Adolfo Vargaz-Jiménes joined our Team as a postdoctoral researcher on September 1st. He completed his PhD at University of Alberta under the supervision of Brendan Pass.

- Our focus article on the Strong-interaction limit of Density Functional Theory appeared in WIREs Computational Molecular Sciences.

- In August 22nd, Valeriia Kolesnik joined our research group. She is going to complete a Master degree at uOttawa.

- In August 18th-19th, we hosted at the uOttawa the first presential working group meeting of the OQMG Research Network.

- In August 1st, Dmitry Evdokimov joined our group. He is a PhD student at the Dep. of Chemistry and Biomolecular Sciences at uOttawa and will develop AI methods for Sciences.

- In July 20-23th AG gave a seminar for graduate students at the 15th Annual Ottawa Mathematics Conference.

- Mircea Petrache (PUC, Chile) visited the University of Ottawa from 17-25th July. We have been working on mathematical aspects of Density Functional Theory.

- In June 22th, AG did a virtual visit at Stijn De Baerdemacker's group and gave a three-hours seminar on Strong Interaction-limit in Density Functional Theory.

- On June 15th, Akshay Raman, Ben Langton and Daniel Calero joined our team as MITACS Summer Interns and will be working at the interface of Optimal Transport and Density Functional Theory.

- On June 12th, Nataliia Monina joined our research group from Kyiv Polytechnic Institute in Ukraine. In September, she will be a graduate student in the Department of Mathematics and Statistics at uOttawa.

- In June 2-5th, AG attended the 17th Canadian Workshop on Information Theory and gave a tutorial on Optimal Transort.

- On May 30th, Liam Meades joined my research group as a summer intern. He will be working on the Strictly Correlated Electron limit of Density Functional Theory.

- In April 13th, AG gave an online talk at the Instituto de Ingeniería Matemática y Computacional (IMC) from the Universidad Católica de Chile.

- In April 5th, AG gave a talk at the Physical, Theoretical and Computational Chemistry online seminar of the Chemical Institute of Canada (CIC).

- In March 31th, AG gave a talk at the Mathematical Finance and Probability Theory Group at the University of Vienna.

- In March 4rd, AG gave a talk at the UCL Data Sciences seminar, organized by Codina Cotar and Alex Watson.

- In January 12th, AG gave an online talk on Convex-regularized Optimal Transport at High Dimensional Hamilton-Jacobi PDEs program at the Institute of Pure and Applied Mathematics (IPAM).

- [Postponed] AG was co-organizing the School The Mathematics of Machine Learning at Centro De Giorgi, Pisa, Italy. A Workshop following the topics of the School will take place also at Centro De Giorgi. New dates for both School and Workshop will be define soon.

- From 12th to 18th December, AG was at the Geometry & Learning Reunion Conference at the LakeArrowhead, organized by IPAM . He spoke about Wasserstein Generative Adversarial Networks.

- From August to December, AG was visiting the Simons Institute in Berkeley and attending the long-program Geometric Methods in Optimization and Sampling . He gave a talk on Multi-marginal Sinkhorn algorithm.

Past Activities (2021-2017, before the PI joined uOttawa)

- I gave a mini-course on Optimal Transport and Machine Learning at the AutoCheMo Machine Learning Workshop organized by SCM.

- After the new relaxation measures in The Netherlands, I will travel to Eindhoven from June to August to work with Oliver Tse at the Eindhoven University of Technology (TU/e).

- In May, I am attending the SIAM Conference on Materials Science in Bilbao, Spain. I gave a talk at the mini-symposium "Numerical Methods for electronic structure calculations" organized by Gero Friesecke and Benjamin Stamm.

- Our paper Learning normalizing flows from Entropy-Kantorovich potentials has been accepted for a contributed talk (oral) at the 2020 ICML workshop (July 12-18) on Invertible Neural Networks, Normalizing Flows, and Explicit Likelihood Models . - I attended the Geometry and Learning Conference at Lake Arrowhead, organized by IPAM (Los Angeles) in December 13-18.

- In 4th-8th May, I attended the online Workshop Optimal transport and applications to machine learning and statistics, at MSRI, Berkeley.

- From March to June, I traveled to Los Angeles to take part of the (now online) program High Dimensional Hamilton-Jacobi PDEs, at IPAM.

- From 23th to 27th February, Mircea Petrache was visiting the Theoretical Chemistry Department at the VU and working with me.

- In February-March, I am teaching the BSc course Mathematical Methods in Quantum Chemistry at VU.

- 12th February: I gave a talk at the CASA Colloquia of the Eindhoven University of Technology (TU/e).

- 3rd-7th February: I gave a talk and celebrated the 30th aniversary of the Convegno Nazionale di Calcolo delle Variazioni at Levico Terme.

- In the last week of January, Flavien Léger was visiting the Theoretical Chemistry Department at the VU and working with me.

- In 14th November, I gave a talk at the Applied Mathematics Seminar, at Utrecht University.

- In 26th September I was visiting Banff to work with Mircea Petrache (PUC Chile).

- I gave a short talk at the school Mathematical and Computational Aspects of Machine Learning, 7th-11th October, Centro De Giorgi, Pisa.

- I gave a talk at the General Mathematics Colloquium at the VU at 11th September.

- In the last years, I taught the course Topics in Mathematics of Data Sciences and a Ph.D. course on Density Functional Theory and Optimal Transport.

- I have co-organized the Workshop Optimal Transport meets Density Functional Theory (2017).

Research Funding

We gratefully acknowledge support from: