About Alán
Contact Alán
People
Research
Quantum Computing
Energy and Functional Materials
AI for Discovery and Self-Driving Labs
Electronic Structure Methods
Biophysics, Molecular Computers, and Other Topics
Publications
Open Software & Data
Open Positions
Group News
About Alán
Contact Alán
People
Research
Quantum Computing
Energy and Functional Materials
AI for Discovery and Self-Driving Labs
Electronic Structure Methods
Biophysics, Molecular Computers, and Other Topics
Publications
Open Software & Data
Open Positions
Group News
Open Software & Data
Our Github
Open Software & Data
Our Github
Open Software:
Tequila
: an Extensible Quantum Information and Learning Architecture to simplify and accelerate implementation of new ideas for quantum algorithms.
Genetic Algortihms
: codebase for the paper:
Augmenting genetic algorithms with deep neural networks for exploring the chemical space
SELFIES
: SELF-referencIng Embedded Strings, a general-purpose, sequence-based, robust representation of semantically constrained graphs.
ChemOS
:
an orchestration software to democratize autonomous discovery
.
Diffiqult
: A fully autodifferentiable and variational HF.
Theseus
: Conceptual understanding through efficient inverse-design of quantum optical experiments
More projects in our Github
repositories
.
Open Data:
We ran the Harvard Clean Energy Project. Download page is
here
.