Publications

Our extensive and growing list of research

Publications

All Publications

DATE AND TITLE
Journal
04.02.2026

Accelerated optimization of gas diffusion electrodes for CO2 electrolyzers

Mat.
04.06.2025

IvoryOS: An interoperable web interface for orchestrating Python-based self-driving laboratories

Nat. Commun.
24.02.2025

Automating stochastic antibody-drug conjugation: A self-driving lab approach for enhanced therapeutic development

Digit. Discov.
11.04.2024

Dynamic sampling in autonomous process optimization

Chem. Sci.
05.01.2024

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

Comput. Mater. Sci.
20.12.2023

A dataset of formulation compositions for self-emulsifying drug delivery systems

Sci Data
23.07.2023

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

Device
01.01.2023

Conformational and state-specific effects in reactions of 2,3-dibromobutadiene with coulomb-crystallized calcium ions

Phys. Chem. Chem. Phys.

El Agente: An autonomous agent for quantum chemistry

Mat.

Machine learning-assisted exploration of multidrug-drug administration regimens for organoid arrays

Sci. Adv.

Geometrically controlled cardiac microtissues promote vascularization and reduce inflammation in vitro and in vivo

Cell Biomater.

A Data-Driven Workflow for Nanomedicine Optimization Using Active Learning and Automated Experimentation

Mol. Pharm.

Polymer microparticles in an evolving drug delivery landscape: challenges and the role of machine learning

Int. J. Pharm.

Democratizing self-driving labs through user-developed automation infrastructure

ChemRXIV

An automated workflow for surfactant critical micelle concentration determination

Colloids Surf. A

dZiner: Rational inverse design of materials with AI agents

arXiv

DTR Lab Automation Report

Drug Targ. Rev.

A self-driving lab for discovering tunable and soluble organic lasers

ChemRxiv

Stable acidic oxygen-evolving catalyst discovery through mixed accelerations

Nat. Catal.

Context-aware Computer Vision for Chemical Reaction State Detection

Digit. Discov.

RoboCulture: A Robotics Platform for Automated Biological Experimentation

arXiv

AnyPlace: Learning Generalizable Object Placement for Robot Manipulation

CoRL

Computer vision for high-throughput materials synthesis: a tutorial for experimentalists

Digit. Discov.

Steering towards safe self-driving laboratories

Nat. Rev. Chem.

Accelerating discovery in natural science laboratories with AI and robotics: Perspectives and challenges 

Sci. Robot.

MATTERIX: toward a digital twin for robotics-assisted chemistry laboratory automation

Nat. Comput. Sci.

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.

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

J. Phys. Chem. A

Towards equilibrium molecular conformation generation with GFlowNets

Digit. Discov.

The alchemical integral transform revisited

J. Chem. Phys.

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

Nat. Commun.

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

Mater. Today

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

Adv. Theory Simul.

Tandem mass spectrum prediction for small molecules using graph transformers

Nat. Mach. Intell.

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

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

Matter

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

Sci Data

The multimodality cell segmentation challenge: toward universal solutions

Nat. Methods

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

J. Cheminform.

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

J. Econ. Perspect.

The central role of density functional theory in the AI age

Science

Self-driving laboratories for chemistry and materials science

Chem. Rev.

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.

Sizing up feature descriptors for macromolecular machine learning with polymeric biomaterials

npj Comput. Mater.

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

Nat. Commun.

Small molecule screen identifies non-catalytic USP3 chemical handle

ACS Omega

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

Nat. Methods

Self-driving laboratories: A paradigm shift in nanomedicine development

Matter

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

J. Chem. Inf. Model.

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

Mach. Learn.: Sci. Technol.

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

Matter

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

Digit. Discov.

ORGANA: A robotic assistant for automated chemistry experimentation and characterization

Matter

Robot-assisted vascular shunt insertion with the dVRK surgical robot

J Med Robot Res

Reinforcement Learning in Modern Biostatistics: Constructing optimal adaptive interventions

Int. Stat. Rev.

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

J. Comput. Chem.

Radiomics analysis to predict pulmonary nodule malignancy using machine learning approaches

Thorax

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

iSci.

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

J. Chem. Phys.

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

Digit. Discov.

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

Digit. Discov.

Revolutionizing drug formulation development: The increasing impact of machine learning

Adv. Drug Deliv. Rev.

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

Mater. Today Nano

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

Chem. Sci.

Pause artificial intelligence research? Understanding AI policy challenges

Can. J. Econ.

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

Adv. Mater.

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

Commun Mater

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

Cem. Concr. Compos.

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

Database (Oxford)

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

Auton. Robots

Quantum-computing-enhanced algorithm unveils potential KRAS inhibitors

Nat. Biotechnol.

Photocatalytic CO2 reduction

Nat Rev Methods Primers

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

J. Jpn. Int. Econ.

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

Nat. Commun.

Online evaluation for learning feasible robotic grasps with physical constraints

IEEE/ASME Trans. Mechatron.

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.

Large language models for chemistry robotics

Nat.

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

Sens. Actuators, A Phys.

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

npj Comput. Mater.

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

Mater. Sci. Eng. A

Machine Learning Enabled Prediction of High Stiffness 2D Materials

ACS Mater. Lett.

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

IEEE/ASME Trans. Mechatron.

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

J. Control. Release

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

Matter

nach0: multimodal natural and chemical languages foundation model

Chem. Sci.

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

Res.

Intrinsic and external active sites of single-atom catalysts

iSci.

Generative diffusion model for surface structure discovery

Phys. Rev. B

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

ACS Appl. Polym. Mater.

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

ChemRxiv

Inverse design of porous materials: a diffusion model approach

J. Mater. Chem. A

High-order randomized compiler for hamiltonian simulation

PRX Quantum

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.

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

Small