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7.26.2021

Autonomous experimentation systems for materials development: A community perspective

Humans and robots have begun to partner to advance science and technology orders of magnitude faster than humans do today through the development and exploitation of closed-loop, autonomous experimentation systems. This review discusses the specific challenges and opportunities related to materials discovery and development that will emerge from this new paradigm.

Authors

Eric Stach et al.

AC Members

Jason Hattrick-Simpers, Keith A. Brown, Kristofer G. Reyes, Joshua Schrier, Tonio Buonassisi, John M. Gregoire, Benji Maruyama

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ICLR 2023

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open access

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2.14.23

Contrastive Learning Can Find An Optimal Basis For Approximately View-Invariant Functions

Authors

Daniel D. Johnson et al.

AC Members

Chris Maddison

Tags

artificial intelligence

ICLR 2022

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open access

|

3.14.22

Optimal Representations for Covariate Shift

Authors

Yangjun Ruan et al.

AC Members

Chris Maddison

Tags

artificial intelligence

Chemical Engineering Science

|

Closed access

|

1.16.22

Multi-objective Bayesian optimisation of a two-step synthesis of p-cymene from crude sulphate turpentine

Authors

Perman Jorayev et al.

AC Members

Alexei Lapkin

Tags

materials

Analytical Chemistry

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Closed access

|

11.23.21

UV-adVISor: Attention-Based Recurrent Neural Networks to Predict UV–Vis Spectra

Authors

Fabio Urbina et al.

AC Members

Peter Madrid

Tags

Drugs, Artificial Intelligence, Automation

npj computational materials

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Open access

|

11.18.21

Benchmarking the performance of Bayesian optimization across multiple experimental materials science domains

Authors

Qiaohao Liang et al.

AC Members

Keith A. Brown

Tags

green products, transportation or construction, artificial intelligence, automation

Nature Catalysis

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Closed access

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11.18.21

Ternary ruthenium complex hydrides for ammonia synthesis via the associative mechanism

Authors

Qianru Wang et al.

AC Members

Tejs Vegge

Tags

green products

Joule

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Closed access

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11.17.21

Machine learning for high-throughput experimental exploration of metal halide perovskites

Authors

Mahshid Ahmadi et al.

AC Members

Sergei V. Kalinin

Tags

energy, Artificial Intelligence

npj computational materials

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Open access

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11.15.21

Atomistic Line Graph Neural Network for improved materials property predictions

Authors

Kamal Choudhary et al.

AC Members

Kamal Choudhary

Tags

artificial intelligence

Applied Physics Reviews

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Closed access

|

11.15.21

Modern nanoscience: Convergence of AI, robotics, and colloidal synthesis

Authors

Robert W. Epps

AC Members

Milad Abolhasani

Tags

green products, energy, artificial intelligence, automation

ACS Central Sci

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Closed access

|

11.11.21

Discovering New Chemistry with an Autonomous Robotic Platform Driven by a Reactivity-Seeking Neural Network

Authors

Dario Caramelli et al.

AC Members

Leroy (Lee) Cronin

Tags

artificial intelligence, automation

Chem

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Closed access

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11.11.21

Transition to sustainable chemistry through digitalization

Authors

Peter Fantke et al.

AC Members

Alexei Lapkin

Tags

artificial intelligence, automation, green products

ACS Polymers

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Open access

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11.1.21

Strategies for the Development of Conjugated Polymer Molecular Dynamics Force Fields Validated with Neutron and X-ray Scattering

Authors

Caitlyn M. Wolf et al.

AC Members

Lilo D. Pozzo

Tags

artificial intelligence, automation, energy

Arxiv

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Open access

|

10.28.21

Recent Advances and Applications of Deep Learning Methods in Materials Science

Authors

Kamal Choudhary et al.

AC Members

Kamal Choudhary

Tags

Artificial Intelligence

Chemical Science

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Open access

|

10.27.21

Automation isn't automatic

Authors

Melodie Christensen et al.

AC Members

Jason Hein

Tags

automation, drugs

Science

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Closed access

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10.14.21

Univariate classification of phosphine ligation state and reactivity in cross-coupling catalysis

Authors

Samuel H. Newman-Stonebraker et al.

AC Members

Abigail Doyle

Tags

drugs

Chem

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Closed access

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10.14.21

Universal self-driving laboratory for accelerated discovery of materials and molecules

Authors

Robert W. Epps et al.

AC Members

Milad Abolhasani

Tags

green products, energy, Artificial Intelligence, automation

JACS

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Open access

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10.13.21

Using Machine Learning and Data Mining to Leverage Community Knowledge for the Engineering of Stable Metal–Organic Frameworks

Authors

Aditya Nandy et al.

AC Members

Heather J. Kulik

Tags

energy, Artificial Intelligence

arXiv Computer Science

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Open access

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10.12.21

Amortized Tree Generation for Bottom-up Synthesis Planning and Synthesizable Molecular Design

Authors

Wenhao Gao et al.

AC Members

Connor W. Coley

Tags

healthcare, drugs, artificial intelligence, automation

JACS

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Open access

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10.12.21

Machine-Learning-Guided Discovery of 19F MRI Agents Enabled by Automated Copolymer Synthesis

Authors

Marcus Reis et al.

AC Members

Olexandr Isayev

Tags

automation, Artificial Intelligence

Chemical Science

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Open access

|

10.11.21

Golem: an algorithm for robust experiment and process optimization

Authors

Matteo Aldeghi et al.

AC Members

Isaac Tamblyn

Tags

artificial intelligence, automation

npj computational materials

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Open access

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10.1.21

Advanced machine learning decision policies for diameter control of carbon nanotubes

Authors

Rahul Rao et al.

AC Members

Kristofer Reyes

Tags

artificial intelligence

Robot Vision & Learning Lab

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Open access

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10.1.21

Learning to Search in Task and Motion Planning with Streams

Authors

Mohamed Khodeir et al.

AC Members

Florian Shkurti

Tags

artificial intelligence, automation

arXiv Computer Science

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Open access

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9.30.21

Seeing Glass: Joint Point Cloud and Depth Completion for Transparent Objects

Authors

Haoping Xu et al.

AC Members

Animesh Garg, Alán Aspuru-Guzik, Florian Shkurti

Tags

artificial intelligence, automation

Microbial Cell Factories

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Open access

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9.23.21

Automation assisted anaerobic phenotyping for metabolic engineering

Authors

Kaushik Raj et al.

AC Members

Krishna Mahadevan

Tags

healthcare, automation, other

Particle & Particle Systems Characterization

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Open access

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9.22.21

High-Throughput Robotic Synthesis and Photoluminescence Characterization of Aqueous Multinary Copper–Silver Indium Chalcogenide Quantum Dots

Authors

Oleksandr Stroyuk et al.

AC Members

Christoph Brabec

Tags

artificial intelligence, automation, energy

Science

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Closed access

|

9.16.21

A priori control of zeolite phase competition and intergrowth with high-throughput simulations

Authors

Daniel Schwalbe-Koda et al.

AC Members

Rafael Gomez-Bombarelli

Tags

energy

Nature Machine Intelligence

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Closed access

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9.16.21

Automating crystal-structure phase mapping by combining deep learning with constraint reasoning

Authors

Di Chen et al.

AC Members

John M. Gregoire

Tags

artificial intelligence, automation, energy

Advanced Intelligent Systems

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Open access

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9.16.21

Extrapolative Bayesian Optimization with Gaussian Process and Neural Network Ensemble Surrogate Models

Authors

Yee-Fun Lim et al.

AC Members

Kedar Hippalgaonkar

Tags

electronics, energy, artificial intelligence, automation

Condensed Matter Materials Science

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Open

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9.16.21

MOFSimplify: Machine Learning Models with Extracted Stability Data of Three Thousand Metal-Organic Frameworks

Authors

Aditya Nandy et al.

AC Members

Heather J. Kulik

Tags

artificial intelligence, energy

Arxiv

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Open access

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9.15.21

Federated Learning of Molecular Properties in a Heterogeneous Setting

Authors

Wei Zhu et al.

AC Members

Andrew White

Tags

artificial intelligence

Advanced Functional Materials

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Closed access

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9.15.21

Self-Driving Platform for Metal Nanoparticle Synthesis: Combining Microfluidics and Machine Learning

Authors

Huachen Tao et al.

AC Members

Eugenia Kumacheva

Tags

drugs

Chemrxiv

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Open access

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9.14.21

3D Printed Reactors and Kessil Lamp Holders for Flow Photochemistry: Design and System Standardization

Authors

Matthew R. Penny et al.

AC Members

Stephen Hilton

Tags

hardware

PNAS

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Open access

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9.14.21

Discovery of complex oxides via automated experiments and data science

Authors

Lusann Yang et al.

AC Members

John M. Gregoire

Tags

artificial intelligence, automation, energy

Nature communications

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Open access

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9.14.21

Quantum state tomography of molecules by ultrafast diffraction

Authors

Ming Zhang et al.

AC Members

R. J. Dwayne Miller

Tags

other

Advanced Functional Materials

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Closed access

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9.13.21

Applied Machine Learning for Developing Next-Generation Functional Materials

Authors

Filip Dinic et al.

AC Members

Oleksandr Voznyy

Tags

electronics, energy, drugs, artificial intelligence

Advanced Materials

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Open access

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9.12.21

Phase–Property Diagrams for Multicomponent Oxide Systems toward Materials Libraries

Authors

Leonardo Velasco et al.

AC Members

Pascal Friederich

Tags

electronics, energy, Artificial Intelligence

Chemrxiv

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Open access

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9.6.21

Model agnostic generation of counterfactual explanations for molecules

Authors

Geemi P Wellawatte et al.

AC Members

Andrew White

Tags

artificial intelligence

Polymer Science

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Open access

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9.3.21

Machine Learning Predictions of Drug Release from Polymeric Long Acting Injectables

Authors

Pauric Bannigan et al.

AC Members

Christine Allen, Alán Aspuru-Guzik

Tags

artificial intelligence, drugs

Arxiv

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Open access

|

9.2.21

Accelerated automated screening of viscous graphene suspensions with various surfactants for optimal electrical conductivity

Authors

Daniil Bash et al.

AC Members

Kedar Hippalgaonkar

Tags

electronics, automation

ICLASS 2021

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Closed access

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9.2.21

An Artificial Neural Network for the Prediction of Penetration Height of Aerated Elliptical Liquid Jets in Gaseous Crossflows

Authors

Mehdi Jadidi et al.

AC Members

Ali Dolatabadi

Tags

artificial intelligence, other

JACS Au

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Closed access

|

8.31.21

Chemputation and the Standardization of Chemical Informatics

Authors

Alexander Hammer et al.

AC Members

Leroy (Lee) Cronin

Tags

automation

Arxiv

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Open access

|

8.30.21

Natural Language Processing Models That Automate Programming Will Transform Chemistry Research and Teaching

Authors

Glen M. Hocky et al.

AC Members

Andrew White

Tags

Artificial Intelligence

Electrochimica Acta

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Closed access

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8.20.21

On-the-fly assessment of diffusion barriers of disordered transition metal oxyfluorides using local descriptors

Authors

Jin Hyun Chang et al.

AC Members

Tejs Vegge

Tags

energy, Artificial Intelligence

Chemical Reviews

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Open access

|

8.13.21

Ab Initio Machine Learning in Chemical Compound Space

Authors

Bing Huang

AC Members

Anatole von Lilienfeld

Tags

artificial intelligence

Journal of Chemical Information and Modelling

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Closed access

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8.13.21

Machine Learning Models Identify Inhibitors of SARS-CoV-2

Authors

Victor O. Gawriljuk et al.

AC Members

Peter Madrid

Tags

drugs, artificial intelligence, automation

Nature Communications

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Open access

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8.11.21

Teaching a neural network to attach and detach electrons from molecules

Authors

Roman Zubatyuk et al.

AC Members

Olexandr Isayev

Tags

Artificial Intelligence

Scientific Reports

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Closed access

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8.10.21

Interpretable physics-based models compared with symbolic regression for hopping transport in organic field-effect transistors

Authors

Madhavkrishnan Lakshminarayanan et al.

AC Members

Kedar Hippalgaonkar

Tags

electronics, energy, artificial intelligence, automation

Nature Chemistry

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Closed access

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8.9.21

Deep learning to design nuclear-targeting abiotic miniproteins

Authors

Carly K. Schissel et al.

AC Members

Rafael Gomez-Bombarelli

Tags

artificial intelligence, automation, drugs, healthcare

ChemSusChem

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Open access

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8.7.21

Understanding the Microstructure Formation of Polymer Films by Spontaneous Solution Spreading Coating with a High-Throughput Engineering Platform

Authors

Rong Wang et al.

AC Members

Christoph Brabec

Tags

artificial intelligence, automation, energy, electronics

JACS

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Open access

|

8.5.21

Deep Retrosynthetic Reaction Prediction using Local Reactivity and Global Attention

Authors

Shuan Chen

AC Members

Yousung Jung

Tags

healthcare, drugs, artificial intelligence, automation

ChemRxiv

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Open access

|

8.4.21

MOF Synthesis Prediction Enabled by Automatic Data Mining and Machine Learning

Authors

Yi Luo et al.

AC Members

Pascal Friederich

Tags

electronics, energy, artificial intelligence

Communications Materials

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Open access

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8.3.21

Reducing crystallinity in solid polymer electrolytes for lithium-metal batteries via statistical copolymerization

Authors

Vincent St-Onge et al.

AC Members

Jérôme Claverie

Tags

energy

Communications Chemistry

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Open access

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8.2.21

Data-science driven autonomous process optimization

Authors

Melodie Christensenet al.

AC Members

Jason Hein, Matthew S. Sigman, Alán Aspuru-Guzik

Tags

artificial intelligence, automation

Advanced Drug Delivery Reviews

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Open access

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8.1.21

Machine learning directed drug formulation development

Authors

Pauric Bannigan et al.

AC Members

Christine Allen, Alán Aspuru-Guzik

Tags

artificial intelligence, drugs

PeerJ Physical Chemistry

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Open access

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7.31.21

Chemical space exploration: how genetic algorithms find the needle in the haystack

Authors

Emilie S. Henault et al.

AC Members

Jan H. Jensen

Tags

energy, drugs, artificial intelligence

Matter

|

OPEN access

|

7.26.21

Autonomous experimentation systems for materials development: A community perspective

Authors

Eric Stach et al.

AC Members

Jason Hattrick-Simpers, Keith A. Brown, Kristofer G. Reyes, Joshua Schrier, Tonio Buonassisi, John M. Gregoire, Benji Maruyama

Tags

artificial intelligence, automation

Applied Physics Letters

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Closed access

|

7.14.21

Using automated serendipity to discover how trace water promotes and inhibits lead halide perovskite crystal formation

Authors

Philip W. Nega et al.

AC Members

Joshua Schrier, Tonio Buonassisi

Tags

automation, Artificial Intelligence, energy, electronics, Water

Nature Reviews Materials

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Closed access

|

7.13.21

Nanoparticle synthesis assisted by machine learning

Authors

Huachen Tao et al.

AC Members

Eugenia Kumacheva

Tags

drugs

Chemical Science

|

Open access

|

7.13.21

Predicting potentially hazardous chemical reactions using an explainable neural networ

Authors

Juhwan Kim et al.

AC Members

Yousung Jung

Tags

Artificial Intelligence

Chemical Science

|

Closed access

|

7.9.21

Predicting chemical shifts with graph neural networks

Authors

Ziyue Yang et al.

AC Members

Andrew White

Tags

Artificial Intelligence

Phys. Rev. Lett.

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Closed access

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6.29.21

Neuroevolutionary Learning of Particles and Protocols for Self-Assembly

Authors

Stephen Whitelam et al.

AC Members

Isaac Tamblyn

Tags

energy, Artificial Intelligence, automation

arXiv Computer Science

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Open access

|

6.28.21

GIFT: Generalizable Interaction-aware Functional Tool Affordances without Labels

Authors

Dylan Turpin et al.

AC Members

Animesh Garg

Tags

artificial intelligence, automation

ACS Appl. Mater. Interfaces

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Closed access

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6.25.21

N, P-Codoped Graphene Dots Supported on N-Doped 3D Graphene as Metal-Free Catalysts for Oxygen Reduction

Authors

Xin Tong et al.

AC Members

Jérôme Claverie

Tags

green products, energy

Advanced Functional Materials

|

Closed access

|

6.24.21

Multi-Fidelity High-Throughput Optimization of Electrical Conductivity in P3HT-CNT Composites

Authors

Daniil Bash et al.

AC Members

Kedar Hippalgaonkar

Tags

electronics, artificial intelligence, automation

Reaction Chemistry & Engineering

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Closed access

|

6.22.21

Development of a telescoped synthesis of 4-(1H)-cyanoimidazole core accelerated by orthogonal reaction monitoring

Authors

Thomas C. Malig et al.

AC Members

Jason Hein

Tags

electronics, healthcare, drugs, artificial intelligence, automation

Integrating Materials and Manufacturing Innovation

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Open access

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6.9.21

An Open Combinatorial Diffraction Dataset Including Consensus Human and Machine Learning Labels with Quantified Uncertainty for Training New Machine Learning Models

Authors

Jason Hattrick-Simpers et al.

AC Members

Jason Hattrick-Simpers

Tags

green products, energy, artificial intelligence, automation

Materials Horizons

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Closed access

|

6.8.21

Electronic transport descriptors for the rapid screening of thermoelectric materials

Authors

Tianqi Deng et al.

AC Members

Kedar Hippalgaonkar

Tags

electronics, energy, artificial intelligence, automation

ACS Appl. Mater. Interfaces

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Closed access

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6.8.21

Solvent Vapor Annealing, Defect Analysis, and Optimization of Self-Assembly of Block Copolymers Using Machine Learning Approaches

Authors

Gayashani Ginige et al.

AC Members

Jillian Buriak

Tags

electronics, energy, artificial intelligence

Chemical Communications

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Closed access

|

6.4.21

Lanthanide dodecyl sulfates, a potent family of catalysts for the preparation of biobased epoxy thermosets

Authors

Forouzan Kazemi et al.

AC Members

Jérôme Claverie

Tags

green products

arXiv Materials Science

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Open access

|

6.1.21

Advancing the Pareto front using a self-driving laboratory

Authors

Benjamin P. MacLeod et al.

AC Members

Curtis Berlinguette

Tags

artificial intelligence, automation

Computational Materials Science

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Closed access

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6.1.21

Problem-fluent models for complex decision-making in autonomous materials research

Authors

Soojung Baek et al.

AC Members

Kristofer Reyes

Tags

Artificial Intelligence, automation

Nature Materials

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Closed access

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5.27.21

Machine-learned potentials for next-generation matter simulations

Authors

Pascal Friederich et al.

AC Members

Pascal Friederich

Tags

electronics, energy, artificial intelligence

Chem

|

Open ACCESS

|

5.13.21

Measuring solubility automatically with vision

Authors

Jacob M. Janey

AC Members

Tags

Drugs, Automation, Artificial Intelligence

JACS Au

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Closed access

|

5.11.21

Graphitic Dots Combining Photophysical Characteristics of Organic Molecular Fluorophores and Inorganic Quantum Dots

Authors

Raphaël de Boëver et al.

AC Members

Jérôme Claverie

Tags

energy

Physical Chemical Letters

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Closed access

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5.11.21

Putting Density Functional Theory to the Test in Machine-Learning-Accelerated Materials Discovery

Authors

Chenru Duan et al.

AC Members

Heather J. Kulik

Tags

Artificial Intelligence

Matter

|

Open access

|

5.5.21

Machine learning the quantum-chemical properties of metal–organic frameworks for accelerated materials discovery

Authors

Andrew S. Rosen et al.

AC Members

Randall Q. Snurr

Tags

energy

Trends in Chemistry

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Closed access

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5.3.21

Autonomous flow reactors for discovery and invention

Authors

Amanda A. Volk

AC Members

Milad Abolhasani

Tags

green products, energy, artificial intelligence, automation

National Bureau of Economic Research

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Open access

|

5.1.21

AI Adoption and System-Wide Change

Authors

Ajay Agrawal et al.

AC Members

Ajay Agrawal, Joshua Gans

Tags

artificial intelligence

Advanced Energy Materials

|

Open access

|

4.30.21

Toward Better and Smarter Batteries by Combining AI with Multisensory and Self-Healing Approaches

Authors

Tejs Vegge et al.

AC Members

Tejs Vegge

Tags

energy, artificial intelligence, automation

Acc. Chem. Res.

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Closed access

|

4.23.21

Ultrahigh-Throughput Experimentation for Information-Rich Chemical Synthesis

Authors

Babak Mahjour et al.

AC Members

Tim Cernak

Tags

drugs, artificial intelligence, automation

iScience

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Closed access

|

4.23.21

Using simulation to accelerate autonomous experimentation: A case study using mechanics

Authors

Aldair E. Gongora et al.

AC Members

Keith A. Brown

Tags

Artificial Intelligence, automation

Phys. Rev. B

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Closed access

|

4.16.21

High-throughput search for magnetic topological materials using spin-orbit spillage, machine learning, and experiments

Authors

Kamal Choudhary et al.

AC Members

Kamal Choudhary

Tags

artificial intelligence

arXiv Materials Science

|

Open access

|

4.15.21

The Evolution of Materials Acceleration Platforms – Towards the Laboratory of the Future with AMANDA

Authors

Jerrit Wagner et al.

AC Members

Christoph Brabec

Tags

artificial intelligence, automation, energy

Machine Learning: Science and Technology

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Open access

|

4.14.21

Scientific intuition inspired by machine learning-generated hypotheses

Authors

Pascal Friederich et al.

AC Members

Pascal Friederich

Tags

electronics, energy, artificial intelligence

Nature

|

Closed access

|

4.7.21

Diversity-oriented synthesis of polymer membranes with ion solvation cages

Authors

Miranda J. Baran et al.

AC Members

Brett A. Helms

Tags

green products, energy, transportation or construction, automation

Chemical Science

|

Open access

|

4.1.21

Reaction-based machine learning representations for predicting the enantioselectivity of organocatalysts

Authors

Simone Gallarati et al.

AC Members

Clemence Corminboeuf

Tags

Artificial Intelligence

Accounts of Chemical Research

|

Closed access

|

3.31.21

Predicting Reaction Yields via Supervised Learning

Authors

Andrzej M. Żurański et al.

AC Members

Abigail Doyle

Tags

Artificial Intelligence

iScience

|

Open access

|

3.19.21

Automated solubility screening platform using computer vision

Authors

Parisa Shiri et al.

AC Members

Jason Hein

Tags

artificial intelligence, automation, green products

Science Advances

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Closed access

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3.17.21

Serial femtosecond and serial synchrotron crystallography can yield data of equivalent quality: A systematic comparison

Authors

P. Mehrabi et al.

AC Members

R. J. Dwayne Miller

Tags

healthcare

Accounts of Chemical Research

|

Closed access

|

3.13.21

Development of Multimodal Machine Learning Potentials: Toward a Physics-Aware Artificial Intelligence

Authors

Tetiana Zubatiuk

AC Members

Olexandr Isayev

Tags

automation, energy

Chemical Science

|

Open access

|

3.9.21

Accelerated AI development for autonomous materials synthesis in flow

Authors

Robert W. Epps et al.

AC Members

Milad Abolhasani

Tags

green products, energy, artificial intelligence, automation

Macromolecules

|

Open access

|

3.2.21

Blend Morphology in Polythiophene–Polystyrene Composites from Neutron and X-ray Scattering

Authors

Caitlyn M. Wolf et al.

AC Members

Lilo D. Pozzo

Tags

artificial intelligence, automation, energy

ChemRxiv

|

Open access

|

2.23.21

A Bag of Tricks for Automated De Novo Design of Molecules with the Desired Properties: Application to EGFR Inhibitor Discovery

Authors

Maria Korshunova et al.

AC Members

Olexandr Isayev, Alexander Tropsha

Tags

automation, drugs

Journal of Cheminformatics

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Open access

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2.12.21

RegioSQM20: improved prediction of the regioselectivity of electrophilic aromatic substitutions

Authors

Nicolai Ree et al.

AC Members

Jan H. Jensen

Tags

energy, drugs, artificial intelligence

PeerJ Physical Chemistry

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Open access

|

2.10.21

High throughput virtual screening of 230 billion molecular solar heat battery candidates

Authors

Mads Koerstz et al.

AC Members

Jan H. Jensen

Tags

energy, drugs, artificial intelligence

Nature

|

Closed access

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2.3.21

Bayesian reaction optimization as a tool for chemical synthesis

Authors

Benjamin J. Shields et al.

AC Members

Abigail Doyle

Tags

automation, artificial intelligence, drugs

ACS Energy Lett.

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Closed access

|

2.2.21

Self-Cleaning CO2 Reduction Systems: Unsteady Electrochemical Forcing Enables Stability

Authors

Yi Xu et al.

AC Members

David Sinton

Tags

green products, energy, CO2

Accounts of Chemical Research

|

Closed access

|

1.20.21

Automated Experimentation Powers Data Science in Chemistry

Authors

Yao Shi et al.

AC Members

Jason Hein

Tags

artificial intelligence, automation, electronics

Cell Reports Physical Science

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Closed access

|

1.20.21

Optimization of Formulations Using Robotic Experiments Driven by Machine Learning DoE

Authors

Liwei Cao et al.

AC Members

Alexei Lapkin

Tags

Artificial Intelligence, automation

Arxiv

|

Open access

|

1.12.21

Interpretable discovery of new semiconductors with machine learning

Authors

Hitarth Choubisa et al.

AC Members

Ted Sargent

Tags

materials, artificial intelligence

ACS Central Sci

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Closed access

|

1.11.2021

Automatic Generation of 3D-Printed Reactionware for Chemical Synthesis Digitization using ChemSCAD

Authors

Wenduan Hou et al.

AC Members

Leroy (Lee) Cronin

Tags

drugs, automation

Nature Machine Intelligence

|

Closed access

|

1.10.2021

Inverse design of nanoporous crystalline reticular materials with deep generative models

Authors

Zhenpeng Yao et al.

AC Members

Randall Q. Snurr, Alán Aspuru-Guzik

Tags

energy

Cell Reports Physical Science

|

Open access

|

12.23.2020

Autonomous Discovery of Battery Electrolytes with Robotic Experimentation and Machine Learning

Authors

Adarsh Dave et al.

AC Members

Venkat Viswanathan

Tags

artificial intelligence, automation, energy

Nature Chemistry

|

Closed access

|

12.22.2020

Convergence of multiple synthetic paradigms in a universally programmable chemical synthesis machine

Authors

Davide Angelone et al.

AC Members

Leroy (Lee) Cronin

Tags

drugs, automation

J. Chem. Inf. Model.

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Closed access

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12.22.2020

Investigating Active Learning and Meta-Learning for Iterative Peptide Design

Authors

Rainier Barrett et al.

AC Members

Andrew White

Tags

drugs, artificial intelligence

Advanced Intelligent Systems

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Open access

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12.10.2020

Self-Driven Multistep Quantum Dot Synthesis Enabled by Autonomous Robotic Experimentation in Flow

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Kameel Abdel-Latif et al.

AC Members

Milad Abolhasani

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green products, energy, artificial intelligence, automation

Org. Process Res. Dev.

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12.2.2020

Solvent Selection for Mitsunobu Reaction Driven by an Active Learning Surrogate Model

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Chonghuan Zhang et al.

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Alexei Lapkin

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artificial intelligence, automation

PNAS

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12.1.2020

Ionization behavior of nanoporous polyamide membranes

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Cody L. Ritt et al.

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Jay Werber

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energy

ACS Appl. Mater. Interfaces

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11.23.2020

Optimization of the Bulk Heterojunction of All-Small-Molecule Organic Photovoltaics Using Design of Experiment and Machine Learning Approaches

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Aaron Kirkey et al.

AC Members

Jillian Buriak

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electronics, energy, Artificial Intelligence

npj computational materials

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Open access

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11.12.2020

The joint automated repository for various integrated simulations (JARVIS) for data-driven materials design

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Kamal Choudhary et al.

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Kamal Choudhary

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Artificial Intelligence

JACS

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10.26.2020

Structure-Based Synthesizability Prediction of Crystals Using Partially Supervised Learning

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Jidon Jang et al.

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Yousung Jung

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drugs, automation, artificial intelligence

Science

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10.2.2020

A universal system for digitization and automatic execution of the chemical synthesis literature

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S. Hessam M. Mehr et al.

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Leroy (Lee) Cronin

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drugs, automation

ACS Appl. Mater. Interfaces

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9.28.2020

Co-Casting Highly Selective Dual-Layer Membranes with Disordered Block Polymer Selective Layers

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Nicolas Hampu et al.

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Jay Werber

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energy

Chemical Science

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Open access

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9.21.2020

Data-powered augmented volcano plots for homogeneous catalysis

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Matthew D. Wodrich et al.

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Clemence Corminboeuf

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artificial intelligence

Chemical Science

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Open access

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9.20.2020

Progress and prospects for accelerating materials science with automated and autonomous workflows

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Helge S. Stein et al.

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John M. Gregoire

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Artificial Intelligence, automation, energy

Nature Chemistry

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9.14.2020

Quantum machine learning using atom-in-molecule-based fragments selected on the fly

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Bing Huang

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Anatole von Lilienfeld

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Artificial Intelligence

Harvard Business Review

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Open access

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9.1.2020

How to win with machine learning

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Ajay Agrawal et al.

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Ajay Agrawal, Joshua Gans

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artificial intelligence

Chemrxiv

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Open access

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8.13.2020

3D Printed Pd(PPh3)4 Impregnated Stirrer Devices for Suzuki-Miyaura Cross-Coupling Reactions

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Matthew R. Penny et al.

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Stephen Hilton

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green products, electronics, healthcare, drugs, automation

Nature Communications

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8.13.2020

Understanding the diversity of the metal-organic framework ecosystem

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Seyed Mohamad Moosavi et al.

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Heather J. Kulik

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Energy Fuels

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8.12.2020

Accelerating Fluid Development on a Chip for Renewable Energy

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Junjie Zhong et al.

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David Sinton

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Metabolic Engineering

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8.7.2020

Novel two-stage processes for optimal chemical production in microbes

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Kaushik Raj et al.

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Krishna Mahadevan

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npj Computational Materials volume

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7.29.2020

Quantifying defects in thin films using machine vision

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Nina Taherimakhsousi et al.

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Curtis Berlinguette

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artificial intelligence, automation, energy

Machine Learning: Science and Technology

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7.14.2020

Scientific AI in materials science: a path to a sustainable and scalable paradigm

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Brian L. DeCost et al.

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Jason Hattrick-Simpers

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ACS Central Science

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7.10.2020

Generative Adversarial Networks for Crystal Structure Prediction

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Sungwon Kim et al.

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Yousung Jung, Alán Aspuru-Guzik

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Nature

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7.8.2020

A mobile robotic chemist

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Benjamin Burger et al.

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Andrew I. Cooper

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Organic Process Research & Development

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6.23.2020

Fully Automated Chemical Synthesis: Toward the Universal Synthesizer

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Nathan Collins et al.

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Peter Madrid

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drugs, artificial intelligence, automation

Advanced Materials

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6.4.2020

Artificial Chemist: An Autonomous Quantum Dot Synthesis Bot

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Robert W. Epps et al.

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Milad Abolhasani

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green products, energy, artificial intelligence, automation

Chemistry of Materials

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6.4.2020

Robot-Accelerated Perovskite Investigation and Discovery

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Zhi Li et al.

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Joshua Schrier

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automation, artificial intelligence

Journal of Physical Chemistry

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Closed

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5.26.2020

Can Machines “Learn” Halide Perovskite Crystal Formation without Accurate Physicochemical Features?

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Ian M. Pendleton et al.

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Joshua Schrier

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artificial intelligence, automation, energy

ACS Catalysis

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5.26.2020

Data-Driven Advancement of Homogeneous Nickel Catalyst Activity for Aryl Ether Cleavage

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Manuel Cordova et al.

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Clemence Corminboeuf

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artificial intelligence

Science Advances

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5.19.2020

Simplifying inverse materials design problems for fixed lattices with alchemical chirality

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Guido Falk Von Rudorff

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Anatole von Lilienfeld

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artificial intelligence

Science Advances

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Open access

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5.13.2020

Self-driving laboratory for accelerated discovery of thin-film materials

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B. P. MacLeod et al.

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Curtis Berlinguette, Alán Aspuru-Guzik, Jason Hein

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artificial intelligence, automation, energy, electronics

Phys. Rev. E

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5.11.2020

Learning to grow: Control of material self-assembly using evolutionary reinforcement learning

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Stephen Whitelam et al.

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Isaac Tamblyn

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energy, artificial intelligence, automation

Nature Materials

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4.27.2020

Universal chemomechanical design rules for solid-ion conductors to prevent dendrite formation in lithium metal batteries

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Chengyin Fu et al.

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Brett A. Helms

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green products, energy, transportation or construction, automation

Joule

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4.15.2020

AI Fast Track to Battery Fast Charge

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Arghya Bhowmik et al.

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Tejs Vegge

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energy, artificial intelligence, automation

Advanced Materials

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Open access

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4.9.2020

Beyond Ternary OPV: High-Throughput Experimentation and Self-Driving Laboratories Optimize Multicomponent Systems

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Stefan Langner et al.

AC Members

Alán Aspuru-Guzik, Christoph J. Brabec

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artificial intelligence, automation

Matter

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4.1.2020

Machine-Learning-Accelerated Perovskite Crystallization

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Jeffrey Kirman et al.

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Ted Sargent

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energy, artificial intelligence

Reaction Chemistry & Engineering

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3.19.2020

Design and development of 3D printed catalytically-active stirrers for chemical synthesis

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Matthew R. Penny et al.

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Stephen Hilton

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green products, electronics, healthcare, drugs, automation

ACS Nano

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3.17.2020

Redox Flow Batteries: How to Determine Electrochemical Kinetic Parameters

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Hao Wang et al.

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Jillian Buriak

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energy

ACS Central Science

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3.11.2020

Accurate Multiobjective Design in a Space of Millions of Transition Metal Complexes with Neural-Network-Driven Efficient Global Optimization

Authors

Jon Paul Janet et al.

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Heather J. Kulik

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artificial intelligence, energy

Nature communications

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Open access

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3.6.2020

Three-dimensional view of ultrafast dynamics in photoexcited bacteriorhodopsin in the multiphoton regime and biological relevance

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R. J. Dwayne Miller et al.

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R. J. Dwayne Miller

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healthcare

Nature communications

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2.21.2020

Serial protein crystallography in an electron microscope

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Robert Bücker et al.

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R. J. Dwayne Miller

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healthcare

Chemical Science

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Open access

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1.29.2020

Benchmarking the acceleration of materials discovery by sequential learning

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Brian Rohr et al.

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John M. Gregoire

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artificial intelligence, automation, energy

Stanford University Graduate School of Business Research Paper

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Open access

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1.10.2020

The Allocation of Decision Authority to Human and Artificial Intelligence

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Susan Athey et al.

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Joshua Gans

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Artificial Intelligence

Lab On A Chip

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12.20.2019

When robotics met fluidics

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Junjie Zhong et al.

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David Sinton

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healthcare, automation

ACS Medicinal Chemistry Reviews

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12.1.2019

Development of Small Molecules to Modulate the Activity of the ATP-Dependent ClpP Protease as a Novel Antibacterial and Anticancer Drug Target

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Funing Lin et al.

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Robert Batey

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drugs

Langmuir

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11.21.2019

On-Demand Sonochemical Synthesis of Ultrasmall and Magic-Size CdSe Quantum Dots in Single-Phase and Emulsion Systems

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Ryan Kastilani et al.

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Lilo D. Pozzo

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electronics

Nature Catalysis

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11.11.2019

Constraining CO coverage on copper promotes high-efficiency ethylene electroproduction

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Jun Li et al.

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David Sinton

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green products, energy

Joule

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Open access

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10.10.2019

Design Rules for Membranes from Polymers of Intrinsic Microporosity for Crossover-free Aqueous Electrochemical Devices

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Miranda J. Baran et al.

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Brett A. Helms

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green products, energy, transportation or construction, automation

Matter

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10.2.2019

Inverse Design of Solid-State Materials via a Continuous Representation

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Juhwan Noh et al.

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Yousung Jung, John M. Gregoire, Alán Aspuru-Guzik

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healthcare, energy, automation, artificial intelligence

Angewandte Chemie International Edition

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9.25.2019

Autonomous Discovery in the Chemical Sciences Part II: Outlook

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Connor W. Coley et al.

AC Members

Connor W. Coley

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healthcare, drugs, artificial intelligence, automation

Angewandte Chemie International Edition

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9.25.2019

Autonomous Discovery in the Chemical Sciences Part I: Progress

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Connor W. Coley et al.

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Connor W. Coley

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healthcare, drugs, artificial intelligence, automation

ACS Nano

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9.20.2019

Machine Learning Accelerates Discovery of Optimal Colloidal Quantum Dot Synthesis

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Oleksandr Voznyy et al.

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Oleksandr Voznyy

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energy, artificial intelligence

Crystal Growth & Design

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Open access

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9.13.2019

Identification Schemes for Metal–Organic Frameworks To Enable Rapid Search and Cheminformatics Analysis

Authors

Benjamin J. Bucior et al.

AC Members

Randall Q. Snurr, Alán Aspuru-Guzik

Tags

energy

Science

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Closed access

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8.9.2019

A robotic platform for flow synthesis of organic compounds informed by AI planning

Authors

Connor W. Coley et al.

AC Members

Connor W. Coley

Tags

healthcare, drugs, artificial intelligence, automation

MRS Communications

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Open access

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7.22.2019

Materials science in the artificial intelligence age: high-throughput library generation, machine learning, and a pathway from correlations to the underpinning physics

Authors

Rama K. Vasudevan et al.

AC Members

Jason Hattrick-Simpers

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green products, energy, artificial intelligence, automation

Chem. Mater.

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Closed access

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7.17.2019

Accelerated Discovery of Efficient Solar Cell Materials Using Quantum and Machine-Learning Methods

Authors

Kamal Choudhary et al.

AC Members

Kamal Choudhary

Tags

energy, artificial intelligence

npj Computational Materials

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Open access

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7.12.2019

Machine learning enables polymer cloud-point engineering via inverse design

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Jatin N. Kumar et al.

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Tonio Buonassisi

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artificial intelligence, automation

ChemElectroChem

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Closed access

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6.4.2019

Supporting-Electrolyte-Free Electrochemical Methoxymethylation of Alcohols Using a 3D-Printed Electrosynthesis Continuous Flow Cell System

Authors

Carlo G. W. van Melis et al.

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Stephen Hilton

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green products, electronics, healthcare, drugs, automation

EurJOC

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5.21.2019

Modular 3D Printed Compressed Air Driven Continuous-Flow Systems for Chemical Synthesis

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Matthew R. Penny et al.

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Stephen Hilton

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green products, electronics, healthcare, drugs, automation

Nature Chemistry

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Closed access

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4.22.2019

Closed-loop recycling of plastics enabled by dynamic covalent diketoenamine bonds

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Peter R. Christensen et al.

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Brett A. Helms

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green products, energy, transportation or construction, automation

Nature Chemistry

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4.15.2019

N-heterocyclic carbene-functionalized magic-number gold nanoclusters

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Mina R. Narouz et al.

AC Members

Cathleen Crudden

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electronics, transportation or construction, drugs, automation

Chemical Science

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3.20.2019

Extensive deep neural networks for transferring small scale learning to large scale systems

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Kyle Mills et al.

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Isaac Tamblyn

Tags

energy, artificial intelligence, automation

Metabolic Engineering Communications

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Open access

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3.19.2019

Impact framework: A python package for writing data analysis workflows to interpret microbial physiology

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Naveen Venayak et al.

AC Members

Krishna Mahadevan

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green products, energy, healthcare, artificial intelligence, automation

Nature

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3.13.2019

Small-molecule ion channels increase host defences in cystic fibrosis airway epithelia

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Katrina A. Muraglia et al.

AC Members

Marty Burke

Tags

healthcare, drugs

Chemical Science

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Open access

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2.11.2019

A graph-based genetic algorithm and generative model/Monte Carlo tree search for the exploration of chemical space

Authors

Jan H. Jensen (single author)

AC Members

Jan H. Jensen

Tags

energy, drugs, artificial intelligence

JACS

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1.31.2019

Learning-in-Templates Enables Accelerated Discovery and Synthesis of New Stable Double Perovskites

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Mikhail Askerka et al.

AC Members

Ted Sargent

Tags

energy, artificial intelligence

Nano Letters

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12.13.2018

Spontaneous Nucleation of Stable Perfluorocarbon Emulsions for Ultrasound Contrast Agents

Authors

David S. Li et al.

AC Members

Lilo D. Pozzo

Tags

energy

Molecular Systems Design & Engineering

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Open access

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11.1.2018

Energy-based descriptors to rapidly predict hydrogen storage in metal–organic frameworks

Authors

Benjamin J. Bucior et al.

AC Members

Randall Q. Snurr

Tags

energy

I&EC Research

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CLOSED ACCESS

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9.24.2018

Strategies and Software for Machine Learning Accelerated Discovery in Transition Metal Chemistry

Authors

Aditya Nandy et al.

AC Members

Heather J. Kulik

Tags

Energy, Automation

Molecular Systems Design & Engineering

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Open access

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8.17.2018

Can machine learning identify the next high-temperature superconductor? Examining extrapolation performance for materials discovery

Authors

Bryce Meredig et al.

AC Members

Jason Hattrick-Simpers

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green products, energy, artificial intelligence, automation

ACS Central Science

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Open access

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8.10.2018

Machine Learning Enabled Computational Screening of Inorganic Solid Electrolytes for Suppression of Dendrite Formation in Lithium Metal Anodes

Authors

Zeeshan Ahmad et al.

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Venkat Viswanathan

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artificial intelligence, automation, energy

Science Advances

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Open access

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7.25.2018

Deep reinforcement learning for de novo drug design

Authors

Mariya Popova et al.

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Olexandr Isayev, Alexander Tropsha

Tags

automation, drugs

Chemical Science

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Open access

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7.21.2018

Machine learning meets volcano plots: computational discovery of cross-coupling catalysts

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Benjamin Meyer et al.

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Clemence Corminboeuf

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Artificial Intelligence

ACS Nano

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7.20.2018

How To Optimize Materials and Devices via Design of Experiments and Machine Learning: Demonstration Using Organic Photovoltaics

Authors

Bing Cao et al.

AC Members

Jillian Buriak

Tags

electronics, energy, artificial intelligence

Nature

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7.18.2018

Controlling an organic synthesis robot with machine learning to search for new reactivity

Authors

Jarosław M. Granda et al.

AC Members

Leroy Cronin

Tags

artificial intelligence, automation

Angewandte Chemie International Edition

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Closed access

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7.3.2018

The Molecular Industrial Revolution: Automated Synthesis of Small Molecules

Authors

Melanie Trobe et al.

AC Members

Marty Burke

Tags

automation

Nature Reviews Chemistry

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Open access

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7.2.2018

Towards the generalized iterative synthesis of small molecules

Authors

Jonathan W. Lehmann et al.

AC Members

Marty Burke

Tags

automation

Science

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Closed access

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4.13.2018

Predicting reaction performance in C–N cross-coupling using machine learning

Authors

Derek T. Ahneman et al.

AC Members

Abigail Doyle

Tags

Artificial Intelligence

JACS

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Closed access

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3.27.2018

Deoxyfluorination with Sulfonyl Fluorides: Navigating Reaction Space with Machine Learning

Authors

Matthew K. Nielsen et al.

AC Members

Abigail Doyle

Tags

artificial intelligence, drugs, healthcare

Antimicrobial Agents and Chemotherapy

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Open access

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1.25.2018

Efficacy of Tilorone Dihydrochloride against Ebola Virus Infection

Authors

Sean Ekins et al.

AC Members

Peter Madrid

Tags

drugs, artificial intelligence, automation

JACS

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Closed access

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12.7.2017

Preparation of Quaternary Centers via Nickel-Catalyzed Suzuki–Miyaura Cross-Coupling of Tertiary Sulfones

Authors

Zachary T. Ariki et al.

AC Members

Cathleen Crudden

Tags

electronics, transportation or construction, drugs, automation

JACS

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Closed access

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12.6.2017

Ultrastable Gold Nanoparticles Modified by Bidentate N-Heterocyclic Carbene Ligands

Authors

Renee W. Man et al.

AC Members

Cathleen Crudden

Tags

electronics, transportation or construction, drugs, automation

MIT Sloan Management Review

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Open access

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7.2.2017

What to Expect From Artificial Intelligence

Authors

Ajay Agrawal et al.

AC Members

Ajay K. Agrawal, Joshua Gans

Tags

Artificial Intelligence

Science

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Closed access

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5.12.2017

Restored iron transport by a small molecule promotes absorption and hemoglobinization in animals

Authors

Anthony S. Grillo et al.

AC Members

Marty Burke

Tags

healthcare, drugs

Nature Communications

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Open access

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9.2.2016

Simple direct formation of self-assembled N-heterocyclic carbene monolayers on gold and their application in biosensing

Authors

Cathleen M. Crudden et al.

AC Members

Cathleen Crudden

Tags

healthcare

Journal of Computational Chemistry

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Closed Access

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7.1.2016

molSimplify: A toolkit for automating discovery in inorganic chemistry

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Efthymios I. Ioannidis et al.

AC Members

Heather J. Kulik

Tags

Energy, Automation

Nature Reviews Materials

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Closed access

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4.5.2016

Materials for next-generation desalination and water purification membranes

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Jay Werber et al.

AC Members

Jay Werber

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energy

J. Med. Chem.

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Closed access

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1.12.2016

Development and Characterization of Potent Cyclic Acyldepsipeptide Analogues with Increased Antimicrobial Activity

Authors

Jordan D. Goodreid et al.

AC Members

Robert Batey

Tags

drugs

SIAM/ASA J. Uncertainty Quantification

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Closed access

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4.8.2015

Optimal Learning in Experimental Design Using the Knowledge Gradient Policy with Application to Characterizing Nanoemulsion Stability

Authors

Si Chen et al.

AC Members

Kristofer Reyes

Tags

drugs, Artificial Intelligence, automation

Science

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Closed access

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3.13.2015

Synthesis of many different types of organic small molecules using one automated process

Authors

Junqi Li et al.

AC Members

Marty Burke

Tags

automation

Science

|

Closed access

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1.2.2015

Nanomole-scale high-throughput chemistry for the synthesis of complex molecules

Authors

Alexander B. Santanilla et al.

AC Members

Tim Cernak

Tags

green products, drugs, artificial intelligence, automation

Org. Lett.

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Closed access

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4.14.2014

An Organotrifluoroborate-based Convergent Total Synthesis of the Potent Cancer Cell Growth Inhibitory Depsipeptides Kitastatin and Respirantin.

Authors

Ramsay E. Beveridge et al.

AC Members

Robert Batey

Tags

drugs

Angew. Chem.

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Closed access

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8.22.2013

A Short Total Synthesis of the Marine Sponge Pyrrole-2-aminoimidazole Alkaloid (±)-Agelastatin A

Authors

Petar A. Duspara et al.

AC Members

Robert Batey

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drugs

Physical Review Letters

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Open access

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1.31.2012

Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning

Authors

Matthias Rupp et al.

AC Members

Anatole von Lilienfeld

Tags

artificial intelligence

SLAS Discovery

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Open access

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1.18.2011

A High-Throughput Fluorescence Polarization Assay for Inhibitors of Gyrase B

Authors

Bryan T. Glaser et al.

AC Members

Peter Madrid

Tags

drugs, artificial intelligence, automation

Plos One

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Open access

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9.28.2010

Ultrafast Mid-IR Laser Scalpel: Protein Signals of the Fundamental Limits to Minimally Invasive Surgery

Authors

Saeid Amini-Nik et al.

AC Members

R. J. Dwayne Miller

Tags

healthcare

Phys. Rev. Lett.

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Closed access

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10.9.2009

Disorder Identification in Hysteresis Data: Recognition Analysis of the Random-Bond–Random-Field Ising Model

Authors

O. S. Ovchinnikov et al.

AC Members

Sergei V. Kalinin

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artificial intelligence, automation

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