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RESEARCH PAPER · ACS Central Science · 2018

Designing Algorithms To Aid Discovery by Chemical Robots

Alon Henson, Piotr S. Gromski, Leroy Cronin

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Designing Algorithms To Aid Discovery by Chemical RobotsOriginalInorganic Radiochemistry0Nanoparticle synthesis to green informatics frameworks9ACS Central Science Virtual Issue on Machine Learning19High Throughput Strategies for the Discovery and Optimization of Catalytic Reactions165Hochdurchsatzstrategien zur Entdeckung und Optimierung katalytischer Reaktionen19Algorithms for the self-optimisation of chemical reactions146Deep learning for molecular design—a review of the state of the art677Capturing chemical intuition in synthesis of metal-organic frameworks254Automated On-Demand Titration of Organometallic Reagents in Continuous Flow6Automated De Novo Drug Design: Are We Nearly There Yet?164Automated De Novo Drug Design: Are We Nearly There Yet?30Harnessing liquid-in-liquid printing and micropatterned substrates to fabricate 3-dimensional all-liquid fluidic devices148Next-Generation Experimentation with Self-Driving Laboratories421Deep learning for molecular generation and optimization - a review of the state of the art14Toward Design of Novel Materials for Organic Electronics167Virtual Reaction Condition Optimization based on Machine Learning for a Small Number of Experiments in High-dimensional Continuous and Discrete Variables10Experiment Specification, Capture and Laboratory Automation Technology (ESCALATE): a software pipeline for automated chemical experimentation and data management73Universal Chemical Synthesis and Discovery with ‘The Chemputer’154Synthetic organic chemistry driven by artificial intelligence303Anthropogenic biases in chemical reaction data hinder exploratory inorganic synthesis219Nanosystems, Edge Computing, and the Next Generation Computing Systems56Reconfigurable Flow Platform for Automated Reagent Screening and Autonomous Optimization for Bioinspired Lignans Synthesis35Data Infrastructure Elements in Support of Accelerated Materials Innovation: ELA, PyMKS, and MATIN21Flow Photochemistry: Shine Some Light on Those Tubes!381Accelerated Discovery in Photocatalysis by a Combined Screening Approach Involving MS Tags9The good, the bad, and the ugly in chemical and biological data for machine learning53Machine Learning Assisted Synthesis of Metal–Organic Nanocapsules124Automated generation of photochemical reaction data by transient flow experiments coupled with online HPLC analysis26A curious formulation robot enables the discovery of a novel protocell behavior77Mine Depth Analyzer for Safety With Intelligence Swarmbots using OpenCV with TensorFlow0A Fast and Reliable Screening Setup for Homogeneous Catalysis with Gaseous Reactants at Extreme Temperatures and Pressures5Mapping the resources and approaches facilitating computer-aided synthesis planning37Adaptive Optimization of Chemical Reactions with Minimal Experimental Information82Deep learning and generative methods in cheminformatics and chemical biology: navigating small molecule space intelligently55Off-the-shelf deep learning is not enough, and requires parsimony, Bayesianity, and causality56Automated robotic platforms in design and development of formulations22Self-Driving Laboratories for Development of New Functional Materials and Optimizing Known Reactions72Electrolyte recommender system for batteries using ensemble Bayesian optimization8GenUI: Interactive and Extensible Open Source Software Platform for De Novo Molecular Generation0GenUI: Interactive and Extensible Open Source Software Platform for De Novo Molecular Generation0Computational Analysis of Synthetic Planning: Past and Future19FAIR and Open Data in Science: The Opportunity for IUPAC12Masthead - Full issue pdf0Integration of data-intensive, machine learning and robotic experimental approaches for accelerated discovery of catalysts in renewable energy-related reactions28Autonomous Experiments in Scanning Probe Microscopy and Spectroscopy: Choosing Where to Explore Polarization Dynamics in Ferroelectrics43Design and Application of a Screening Set for Monophosphine Lig-ands in Metal Catalysis7Chemputation and the Standardization of Chemical Informatics73GenUI: interactive and extensible open source software platform for de novo molecular generation and cheminformatics21Application of machine learning algorithms for use in material chemistry12Coexistence and Phase Behavior of Solvent–Polystyrene-Grafted Gold Nanoparticle Systems9Accelerate Synthesis of Metal–Organic Frameworks by a Robotic Platform and Bayesian Optimization77Machine learning modelling of chemical reaction characteristics: yesterday, today, tomorrow13Developing flow photo-thiol–ene functionalizations of cinchona alkaloids with an autonomous self-optimizing flow reactor16Machine Learning Applications for Chemical Reactions46Polygrammar: Grammar for Digital Polymer Representation and Generation34Efficient Enumeration of Branched Novel Biochemical Pathways Using a Probabilistic Technique3Design and Application of a Screening Set for Monophosphine Ligands in Cross-Coupling57Integrated Systems for Continuous Synthesis and Biological Screenings3Automated discovery of nanomaterials via drug aggregation induced emission12Toward autonomous laboratories: Convergence of artificial intelligence and experimental automation118Role of Artificial Intelligence and Machine Learning in Drug Discovery and Drug Repurposing2Advances of Artificial Intelligence in Anti-Cancer Drug Design: A Review of the Past Decade85Deep Learning Methods for Small Molecule Drug Discovery: A Survey29Accelerated Chemical Reaction Optimization Using Multi-Task Learning108Process analytical technologies and self-optimization algorithms in automated pharmaceutical continuous manufacturing35A benchmark dataset in chemical apparatus: recognition and detection3Data-Driven Score-Based Models for Generating Stable Structures with Adaptive Crystal Cells8Flexible formulation of value for experiment interpretation and design6Role of Artificial Intelligence and Machine Learning in Drug Discovery and Drug Repurposing0A Chemist's guide to multi-objective optimization solvers for reaction optimization15CIRCA: Cloud-based intelligent robotic system for chemical analysis in streamlining and automating open-ended measurement tasks0Advanced technologies and mathematical metacognition: The present and future orientation1Deep Reinforcement Learning-Based Self-Optimization of Flow Chemistry8Application of Modern Intelligent Algorithms in Retrosynthesis Prediction2AI's Inroad into Medication Enhancement0Beyond conventional one-shot DoE: efficient and resource-sparing self-optimization for the photocatalytic synthesis of 2-phenybenzothiazoles0Combinatorial to autonomous experimentation0Automation in Pharmaceutical Crystallization0

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  2. Nanoparticle synthesis to green informatics frameworks

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  4. High Throughput Strategies for the Discovery and Optimization of Catalytic Reactions

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  5. Hochdurchsatzstrategien zur Entdeckung und Optimierung katalytischer Reaktionen

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  12. Harnessing liquid-in-liquid printing and micropatterned substrates to fabricate 3-dimensional all-liquid fluidic devices

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  15. Toward Design of Novel Materials for Organic Electronics

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  16. Virtual Reaction Condition Optimization based on Machine Learning for a Small Number of Experiments in High-dimensional Continuous and Discrete Variables

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  18. Universal Chemical Synthesis and Discovery with ‘The Chemputer’

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  19. Synthetic organic chemistry driven by artificial intelligence

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  20. Anthropogenic biases in chemical reaction data hinder exploratory inorganic synthesis

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  21. Nanosystems, Edge Computing, and the Next Generation Computing Systems

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  22. Reconfigurable Flow Platform for Automated Reagent Screening and Autonomous Optimization for Bioinspired Lignans Synthesis

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  24. Flow Photochemistry: Shine Some Light on Those Tubes!

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  25. Accelerated Discovery in Photocatalysis by a Combined Screening Approach Involving MS Tags

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