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Our extensive and growing list of research

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Publication Title
Journal

Waveflow: Boundary-conditioned normalizing flows applied to fermionic wave functions

APL Mach. Learn.

Variational autoencoder for design of synthetic viral vector serotypes

Nat. Mach. Intell.

Towards the prediction of drug solubility in binary solvent mixtures at various temperatures using machine learning

J. Cheminform.

Ultrafast computational screening of molecules with inverted singlet-triplet energy gaps using the pariser-parr-pople semiempirical quantum chemistry method

J. Phys. Chem. A

Unconstrained machine learning screening for new li-ion cathode materials enhanced by class balancing

Adv. Theory Simul.

Towards equilibrium molecular conformation generation with GFlowNets

Digit. Discov.

Training a robotic arm to estimate the weight of a suspended object

Device

There's no next stop, only full STEAM ahead for humankind's AI future!

Matter

The Turing Transformation: Artificial intelligence, intelligence augmentation, and skill premiums

J. Econ. Perspect.

The Pan-Canadian Chemical Library: A Mechanism to open academic chemistry to high-throughput virtual screening

Sci Data

The impacts of active and self-supervised learning on efficient annotation of single-cell expression data

Nat. Commun.

The multimodality cell segmentation challenge: toward universal solutions

Nat. Methods

The Dawn of a New Pharmaceutical Epoch: Can AI and robotics reshape drug formulation?

Adv. Healthc. Mater.

The curiosity-creativity element in HI-AI materials discovery

Matter

The central role of density functional theory in the AI age

Science

Tailoring the mechanical properties of 3D microstructures: A deep learning and genetic algorithm inverse optimization framework

Mater. Today

The alchemical integral transform revisited

J. Chem. Phys.

Tandem mass spectrum prediction for small molecules using graph transformers

Nat. Mach. Intell.

Subpocket Similarity-Based Hit Identification for Challenging Targets: Application to the WDR domain of LRRK2

J. Chem. Inf. Model.

Stability and transferability of machine learning force fields for molecular dynamics applications

Digit. Discov.

Spiers Memorial Lecture: How to do impactful research in artificial intelligence for chemistry and materials science

Faraday Discuss.

Soft and stretchable thienopyrroledione-based polymers via direct arylation

Adv. Electron. Mater.

Small molecule screen identifies non-catalytic USP3 chemical handle

ACS Omega

Sizing up feature descriptors for macromolecular machine learning with polymeric biomaterials

npj Comput. Mater.

Self-driving laboratories: A paradigm shift in nanomedicine development

Matter

Self-driving lab for the photochemical synthesis of plasmonic nanoparticles with targeted structural and optical properties

Nat. Commun.

Self-driving laboratories for chemistry and materials science

Chem. Rev.

scGPT: toward building a foundation model for single-cell multi-omics using generative AI

Nat. Methods

Robot-assisted vascular shunt insertion with the dVRK surgical robot

J Med Robot Res

Reproducibility in materials informatics: Lessons from a general-purpose machine learning framework for predicting properties of inorganic materials

Digit. Discov.

Revolutionizing drug formulation development: The increasing impact of machine learning

Adv. Drug Deliv. Rev.

Review of low-cost self-driving laboratories in chemistry and materials science: The frugal twin concept

Digit. Discov.

Reinforcement Learning in Modern Biostatistics: Constructing optimal adaptive interventions

Int. Stat. Rev.

Reflection-equivariant diffusion for 3D structure determination from isotopologue rotational spectra in natural abundance

J. Chem. Phys.

Reducing training data needs with minimal multilevel machine learning (M3L)

Mach. Learn.: Sci. Technol.

Recent advances in the self-referencing embedded strings (SELFIES) library

Digit. Discov.

ORGANA: A robotic assistant for automated chemistry experimentation and characterization

Matter

Recent advances in computational design of structural multi-principal element alloys

iSci.

Rational design of organic molecules with inverted gaps between the first excited singlet and triplet

Matter

Radiomics analysis to predict pulmonary nodule malignancy using machine learning approaches

Thorax

Range-separated density functional theory using multiresolution analysis and quantum computing

J. Comput. Chem.

Quantum-computing-enhanced algorithm unveils potential KRAS inhibitors

Nat. Biotechnol.

Publisher Correction: Exploiting redundancy in large materials datasets for efficient machine learning with less data

Nat. Commun.

ProgPrompt: program generation for situated robot task planning using large language models

Auton. Robots

Probing out-of-distribution generalization in machine learning for materials

Commun Mater

DELFI: a computer oracle for recommending density functionals for excited states calculations

Chem. Sci.

Probe my Pathway (PmP): a portal to explore the chemical coverage of the human Reactome

Database (Oxford)

Probabilistic deep learning prediction of natural carbonation of low-carbon concrete incorporating SCMs

Cem. Concr. Compos.

Prediction machines, insurance, and protection: An alternative perspective on AI's role in production

J. Jpn. Int. Econ.

Photocatalytic CO2 reduction

Nat Rev Methods Primers

Phase formability and nanomechanical properties in nanostructured multi-principal element alloys: Combinatorial and data-driven studies

Mater. Today Nano

Performance prediction of high_entropy perovskites La0.8Sr0.2MnxCoyFezO3 with automated high_throughput characterization of combinatorial libraries and machine learning

Adv. Mater.

Pause artificial intelligence research? Understanding AI policy challenges

Can. J. Econ.

Optimizing lipid nanoparticles for fetal gene delivery in vitro, ex vivo, and aided with machine learning

J. Control. Release

Online evaluation for learning feasible robotic grasps with physical constraints

IEEE/ASME Trans. Mechatron.

NBV-HRR: Next best view planning network for highly reflective region restoration in robotic 3-D scanning

IEEE/ASME Trans. Mechatron.

nach0: multimodal natural and chemical languages foundation model

Chem. Sci.

Multi-principal element alloy discovery using directed energy deposition and machine learning

Mater. Sci. Eng. A

Multi-functional single cell manipulation method based on a multichannel micropipette

Sens. Actuators, A Phys.

Machine learning models for the discovery of direct band gap materials for light emission and photovoltaics

Comput. Mater. Sci.

Machine Learning Enabled Prediction of High Stiffness 2D Materials

ACS Mater. Lett.

Machine learning assisted design of BCC high entropy alloys for room temperature hydrogen storage

Acta Mater.

Leave No Photon Behind: Artificial intelligence in multiscale physics of photocatalyst and photoreactor design

Adv. Sci.

Joining and arrangement of multilayers: A string representation for honeycomb layered materials

Matter

Large language models for chemistry robotics

Nat.

JARVIS-Leaderboard: a large scale benchmark of materials design methods

npj Comput. Mater.

Investigating molecular interactions between mucin and contact lens thin films using nuclear magnetic resonance

ACS Appl. Polym. Mater.

Inverse design of porous materials: a diffusion model approach

J. Mater. Chem. A

Interpretable discovery of semiconductors with machine learning

npj Comput. Mater.

Intrinsic and external active sites of single-atom catalysts

iSci.

Integrating spheroid-on-a-chip with tubeless rocker platform: A high-throughput biological screening platform

Biotechnol. J.

In Silico Chemical Experiments in the Age of AI: From quantum chemistry to machine learning and back

Adv. Mater.

Information flow in parameterized quantum circuits

Quantum Sci. Technol.

How to build an effective self-driving laboratory

MRS Bull.

Homo deus: I am not a robot AI materials chemist

Matter

Highly water-soluble polyether-based viologen negolytes for aqueous redox-flow batteries

J. Am. Chem. Soc.

High-throughput, label-free detection of DNA origami in single-cell suspensions using origamiFISH-flow

Small

High-throughput sperm DNA analysis at the single-cell and population levels

Analyst

High-resolution imaging and morphological phenotyping of c. elegans through stable robotic sample rotation and artificial intelligence-based 3-dimensional reconstruction

Res.

High-order randomized compiler for hamiltonian simulation

PRX Quantum

Generative diffusion model for surface structure discovery

Phys. Rev. B

From eyes to cameras: Computer vision for high-throughput liquid-liquid separation

ChemRxiv

From computational screening to the synthesis of a promising OER catalyst

Chem. Sci.

Fast evaluation of the adsorption energy of organic molecules on metals via graph neural networks

Nat. Comput. Sci.

Exploring the Advantages of Quantum Generative Adversarial Networks in Generative Chemistry

J. Chem. Inf. Model.

Exploiting redundancy in large materials datasets for efficient machine learning with less data

Nat. Commun.

Enhancing the immunogenicity of lipid-nanoparticle mRNA vaccines by adjuvanting the ionizable lipid and the mRNA

Nat. Biomed. Eng.

Encrypted machine learning of molecular quantum properties

Mach. Learn.: Sci. Technol.

Emerging structure-based computational methods to screen the exploding accessible chemical space

Curr. Opin. Struct. Biol.

Efficient first principles based modeling via machine learning: from simple representations to high entropy materials

J. Mater. Chem. A

Editors' Choice—AutoEIS: Automated bayesian model selection and analysis for electrochemical impedance spectroscopy

J. Electrochem. Soc.

Drug design on quantum computers

Nat. Phys.

Does one need to polish electrodes in an eight pattern? Automation provides the answer

Digit. Discov.

Do we want less automation?

Sci.

DiSECt: a differentiable simulator for parameter inference and control in robotic cutting

Auton. Robots

Discovery of a novel DCAF1 Ligand using a drug�target interaction prediction model: Generalizing machine learning to new drug targets

J. Chem. Inf. Model.

Discovering synthesis targets: General discussion

Faraday Discuss.

Discovering structure�property correlations: General discussion

Faraday Discuss.

Discovering chemical structure: General discussion

Faraday Discuss.

Digital pipette: open hardware for liquid transfer in self-driving laboratories

Digit. Discov.