Digital Discovery Blog

Welcome to Digital Discovery!

We are delighted to welcome Professor Yousung Jung, KAIST, South Korea, as a new member of the Editorial Board of Digital Discovery.

“Just as computational chemistry has emerged as a new branch of chemistry after the development of computers and algorithms to use them, digital chemistry dealing with data, machine learning, and automation may become a new discipline in 21st century chemistry. I am delighted to be part of Digital Discovery which can play a central role in the upcoming advancement of that field.”

Yousung Jung is a Professor of Chemical and Biomolecular Engineering at KAIST. His research background and current interests involve quantum chemistry and machine learning to develop efficient methods for fast and accurate simulations of complex molecular and materials systems, and their applications towards the understanding of molecules and materials for new discovery. Some of his recent works include the use of data science and machine learning to understand the structure-property-synthesizability relations for molecules and materials, and using the obtained knowledge for inverse design. He received his PhD in Theoretical Chemistry from the University of California, Berkeley, with Martin Head-Gordon. After postdoctoral work at Caltech with Rudy Marcus, he joined the faculty at KAIST in 2009. He has received the following awards: the Hanseong Science Award from Hanseong Son Jae Han Foundation; the KAIST Technology Innovation Award; the Pole Medal by the Asia-Pacific Association of Theoretical and Computational Chemists; a Korean Chemical Society Young Physical Chemist Award, and a KCS-Wiley Young Chemist Award.

Read some of Yousung’s recent papers below.

Predicting potentially hazardous chemical reactions using an explainable neural network
Juhwan Kim, Geun Ho Gu, Juhwan Noh, Seongun Kim, Suji Gim, Jaesik Choi and Yousung Jung
Chem. Sci, 2021, 12, 11028–11037

Machine-enabled inverse design of inorganic solid materials: promises and challenges
Juhwan Noh, Geun Ho Gu, Sungwon Kim and Yousung Jung
Chem. Sci., 2020, 11, 4871–4881

Structure-Based Synthesizability Prediction of Crystals Using Partially Supervised Learning
Jidon Jang, Geun Ho Gu, Juhwan Noh, Juhwan Kim and Yousung Jung
J. Am. Chem. Soc.2020, 142, 18836–18843

Please join us in welcoming Professor Jung to Digital Discovery.

Welcome to Digital Discovery!

We are delighted to welcome Dr Anat Milo, Ben-Gurion University of the Negev, Israel, as a new member of the Editorial Board of Digital Discovery.

“There remains little doubt that the path to a more efficient process for chemical discovery passes through organization, digitalization and curation of data and its broad distribution. The cherry on top is that we also get to use this data to gain a better understanding of the natural world.”

Anat Milo received her BSc/BA in Chemistry and Humanities from the Hebrew University of Jerusalem in 2001, her MSc from UPMC Paris in 2004 with Berhold Hasenknopf, and her PhD from the Weizmann Institute of Science in 2011 with Ronny Neumann. Her postdoctoral studies at the University of Utah with Matthew Sigman focused on developing physical organic descriptors and data analysis approaches for chemical reactions. At the end of 2015 she returned to Israel to join the Department of Chemistry at Ben-Gurion University of the Negev, where her research group develops experimental, statistical, and computational strategies for identifying molecular design principles in catalysis with a particular focus on stabilizing and intercepting reactive intermediates by second sphere interactions.

Read some of Anat’s recent papers below.

Designing the Secondary Coordination Sphere in Small-Molecule Catalysis
Inbal L. Zak, Santosh C. Gadekar, Anat Milo
Synlett, 2021, 32, 329–336

Unravelling mechanistic features of organocatalysis with in situ modifications at the secondary sphere
Vasudevan Dhayalan, Santosh C. Gadekar, Zayed Alassad and Anat Milo
Nat. Chem., 2019, 11, 543–551

The Art of Organic Synthesis in the Age of Automation
Anat Milo
Isr. J. Chem., 2018, 58, 131–135

Please join us in welcoming Dr Milo to Digital Discovery.

Welcome to Digital Discovery!

We are delighted to welcome Professor Lilo D. Pozzo, University of Washington, USA, as a new member of the Editorial Board of Digital Discovery.

“We started experimenting with open-source instrumentation and high-throughput algorithms to eliminate bottlenecks in our experimental work. This accelerated and has now taken a life of its own to integrate AI and data-driven automation to ‘close the loop’ and drive autonomous experimentation.”

Lilo D. Pozzo is the Boeing-Roundhill Professor of Chemical Engineering and interim chair of the Department of Materials Science and Engineering at the University of Washington in Seattle. Her research focuses on controlling and manipulating the structure of soft matter for applications in healthcare, alternative energy, chemical manufacturing and separations. Her group also focuses on developing and utilizing experimental high-throughput tools and techniques to accelerate deployment timelines for new materials, and she is an expert in the use of neutron and x-ray scattering techniques for the analysis of colloids and polymers. Professor Pozzo obtained her BS in Chemical Engineering from the University of Puerto Rico at Mayagüez in 2001 and her PhD in Chemical Engineering from Carnegie Mellon University in Pittsburgh PA in 2006. She also worked at the NIST Center for Neutron Research as a postdoctoral fellow, and has served at the University of Washington since 2007. She has also been recognized with the Early Career Award from the US Department of Energy and with the C3E Award for Women in Clean Energy.

Read some of Lilo’s recent papers below.

Contrast-Variation Time-Resolved Small-Angle Neutron Scattering Analysis of Oil-Exchange Kinetics Between Oil-in-Water Emulsions Stabilized by Anionic Surfactants
Yi-Ting Lee and Lilo D. Pozzo
Langmuir, 2019, 35, 15192–15203

On-Demand Sonochemical Synthesis of Ultrasmall and Magic-Size CdSe Quantum Dots in Single-Phase and Emulsion Systems
Ryan Kastilani, Brittany P. Bishop, Vincent C. Holmberg, and Lilo D. Pozzo
Langmuir, 2019, 35, 16583–16592

Assessment of molecular dynamics simulations for amorphous poly(3-hexylthiophene) using neutron and X-ray scattering experiments
Caitlyn M. Wolf, Kiran H. Kanekal, Yeneneh Y. Yimer, Madhusudan Tyagi, Souleymane Omar-Diallo,   Viktoria Pakhnyuk, Christine K. Luscombe, Jim Pfaendtner and Lilo D. Pozzo
Soft Matter, 2019, 15, 5067–5083

Please join us in welcoming Professor Pozzo to Digital Discovery.

Recently, Editor-in-Chief of Digital Discovery, Alan Aspuru-Guzik, shared his thoughts on the journal and why it is an important new destination for digital chemistry research.  Explore our recent interview with him below.

"If you have something that you feel is scopeless, don’t be hopeless – give us a call… maybe we’ll put it in #DigitalDiscovery – the future is what we want to capture in our journal!" @A_Aspuru_Guzik

For more from Alán and more about #DigitalDiscovery
👉 https://t.co/Nqr0jmU9Cb pic.twitter.com/Z1FJQzaDS4

— Royal Society of Chemistry (@RoySocChem) May 28, 2021

“If you want to collaborate across timezones and geographical divisions and cultures, data is king, data speaks, data is what you need to think about. It will democratise science. It will make people from all over the world be able to pick it up sooner. " @A_Aspuru_Guzik pic.twitter.com/Is2DKd2Qlb

— Royal Society of Chemistry (@RoySocChem) May 28, 2021

"We will be encouraging our authors to share ALL their experimentation data – good or bad, failed or wrong – the AI and all these tools drive on negative data. Datasets balanced between positive and negative data are kind of like what feeds the monster of AI" @A_Aspuru_Guzik pic.twitter.com/LW7oKBVbIn

— Royal Society of Chemistry (@RoySocChem) May 28, 2021

"The big question behind #DigitalDiscovery is we want to accelerate scientific discovery – to think about how to discover things faster either for discovery or engineering purposes. We want an inclusive journal where these advances are featured and described." @A_Aspuru_Guzik pic.twitter.com/3BnSiwETO0

— Royal Society of Chemistry (@RoySocChem) May 28, 2021

Professor Alan Aspuru-Guzik joins as Editor-in-Chief

Digital Discovery will cover the application of machine learning to solve scientific problems, so will be home to groundbreaking computational research from the areas of chemistry, biology, physics, and materials & biomedical sciences.

The journal will be open access with all article processing charges (APCs) waived until mid-2024, to ensure as many people as possible have the opportunity to publish and read the top papers in this field.

We are honoured to have Professor Aspuru-Guzik leading our Editorial team.

“I am excited to be editor-in-chief of Digital Discovery. In its pages, we aim to capture the top research at the intersection of chemistry, materials science and biotechnology with topics related to machine learning, high-throughput computational and experimental screening in order to accelerate the process of scientific discovery.

“The ‘digital transformation’ of the chemical industry is a huge driver for the twenty-first century and we want Digital Discovery to be the premier venue for papers related to this topic.”

Alán Aspuru-Guzik is a professor of Chemistry and Computer Science at the University of Toronto and is also the Canada 150 Research Chair in Theoretical Chemistry and a Canada CIFAR AI Chair at the Vector Institute. He is a CIFAR Lebovic Fellow in the Biologically Inspired Solar Energy program. Alán also holds an Google Industrial Research Chair in Quantum Computing. Alán is the director of the Acceleration Consortium, a University of Toronto-based strategic initiative that aims to gather researchers from industry, government and academia around pre-competitive research topics related to the lab of the future.

Alán began his independent career at Harvard University in 2006 and was a Full Professor at Harvard University from 2013-2018. He received his B.Sc. from the National Autonomous University of Mexico (UNAM) in 1999 and obtained a PhD from the University of California, Berkeley in 2004, where he was also a postdoctoral fellow from 2005-2006.

Alán conducts research in the interfaces of quantum information, chemistry, machine learning and chemistry. He was a pioneer in the development of algorithms and experimental implementations of quantum computers and quantum simulators dedicated to chemical systems. He has studied the role of quantum coherence in the transfer of excitonic energy in photosynthetic complexes and has accelerated the discovery by calculating organic semiconductors, organic photovoltaic energy, organic batteries and organic light-emitting diodes. He has worked on molecular representations and generative models for the automatic learning of molecular properties. Currently, Alán is interested in automation and “autonomous” chemical laboratories for accelerating scientific discovery.

Among other recognitions, he received the Google Focused Award for Quantum Computing, the Sloan Research Fellowship, The Camille and Henry Dreyfus Teacher-Scholar award, and was selected as one of the best innovators under the age of 35 by the MIT Technology Review. He is a member of the American Physical Society and an elected member of the American Association for the Advancement of Science (AAAS) and received the Early Career Award in Theoretical Chemistry from the American Chemical Society.

Alán is editor-in-chief of the journal Digital Discovery as well as co-founder of Zapata Computing and Kebotix.

Professor Aspuru-Guzik is a pioneering leader in the field of machine learning and quantum information.  Read some of his recent publications below.

Beyond generative models: superfast traversal, optimization, novelty, exploration and discovery (STONED) algorithm for molecules using SELFIES
AkshatKumar Nigam, Robert Pollice, Mario Krenn, Gabriel dos Passos Gomes and Alán Aspuru-Guzik
Chem. Sci., 2021, 12, 7079-7090

A feasible approach for automatically differentiable unitary coupled-cluster on quantum computers
Jakob S. Kottmann, Abhinav Anand and Alán Aspuru-Guzik
Chem. Sci., 2021, 12, 3497-3508
(From the 2021 Chemical Science HOT article collection)

Please join us in welcoming Professor Aspuru-Guzik to Digital Discovery.

Best wishes,

the Editorial team @ Digital Discovery

DigitalDiscovery-rsc@rsc.org