John Ward
@jwward.bsky.social
Lecturer (Assistant Professor) in Chemistry at University of Liverpool. Organic Synthesis & Catalysis 👩🔬 Digital Chemistry 🤖🧪💻 http://www.ward-lab.co.uk
Reposted by John Ward
Reposted by John Ward
AstraZeneca scientists have developed an in-house web app that streamlines the design of LLE lab experimentation
#ChemSky
pubs.rsc.org/en/content/a...
#ChemSky
pubs.rsc.org/en/content/a...
A digital tool for liquid–liquid extraction process design
Aqueous liquid–liquid extractions are crucial for purifying compounds and removing impurities in the pharmaceutical industry. However, the extensive solvent space involved in such operations highlight...
pubs.rsc.org
September 15, 2025 at 12:42 AM
AstraZeneca scientists have developed an in-house web app that streamlines the design of LLE lab experimentation
#ChemSky
pubs.rsc.org/en/content/a...
#ChemSky
pubs.rsc.org/en/content/a...
Reposted by John Ward
🚀Unlocking new frontiers in photocatalysis with AI!
Our latest @jacs.acspublications.org paper presents a 3️⃣-layer screening strategy for accelerated discovery of EnT-catalyzed dearomative cycloadditions! ✨
Check this out: pubs.acs.org/doi/10.1021/...
#Photocatalysis #AIforScience #OrganicChemistry
Our latest @jacs.acspublications.org paper presents a 3️⃣-layer screening strategy for accelerated discovery of EnT-catalyzed dearomative cycloadditions! ✨
Check this out: pubs.acs.org/doi/10.1021/...
#Photocatalysis #AIforScience #OrganicChemistry
Accelerated Discovery of Energy Transfer-Catalyzed Dearomative Cycloadditions through a Data-Driven Three-Layer Screening Strategy
Visible-light-mediated energy transfer (EnT) photocatalysis has emerged as a highly appealing strategy for converting planar (hetero)arenes into complex, medicinally relevant, three-dimensional (3D) a...
pubs.acs.org
July 25, 2025 at 7:33 AM
🚀Unlocking new frontiers in photocatalysis with AI!
Our latest @jacs.acspublications.org paper presents a 3️⃣-layer screening strategy for accelerated discovery of EnT-catalyzed dearomative cycloadditions! ✨
Check this out: pubs.acs.org/doi/10.1021/...
#Photocatalysis #AIforScience #OrganicChemistry
Our latest @jacs.acspublications.org paper presents a 3️⃣-layer screening strategy for accelerated discovery of EnT-catalyzed dearomative cycloadditions! ✨
Check this out: pubs.acs.org/doi/10.1021/...
#Photocatalysis #AIforScience #OrganicChemistry
Reposted by John Ward
Just out, "Selective CO2 Adsorption in Ultrahydrophobic Molecular Pyrene Frameworks by Computational Design" pubs.acs.org/doi/10.1021/.... Sam Harding was the student who led this. MeTBAP-α is one of the most hydrophobic porous solids reported, and this came out of a priori computational design 🚫💧
June 21, 2025 at 10:52 AM
Just out, "Selective CO2 Adsorption in Ultrahydrophobic Molecular Pyrene Frameworks by Computational Design" pubs.acs.org/doi/10.1021/.... Sam Harding was the student who led this. MeTBAP-α is one of the most hydrophobic porous solids reported, and this came out of a priori computational design 🚫💧
Reposted by John Ward
New study from the Women in Supramolecular Chemistry (WISC) revealing the unique challenges resulting from being First Gen (first generation of a family to access Higher Education) in science and showing how these persist at every stage of a career in academia:
pubs.rsc.org/en/content/a...
pubs.rsc.org/en/content/a...
Being a first generation university graduate, the impact on a career in science
Being in the first generation to access Higher Education (First Gen) is a barrier to academic success. First Gens face difficulties transitioning into, completing, and attaining competitive grades in ...
pubs.rsc.org
May 9, 2025 at 2:08 PM
New study from the Women in Supramolecular Chemistry (WISC) revealing the unique challenges resulting from being First Gen (first generation of a family to access Higher Education) in science and showing how these persist at every stage of a career in academia:
pubs.rsc.org/en/content/a...
pubs.rsc.org/en/content/a...
Reposted by John Ward
Singh & Hernández-Lobato introduce meta-learning for predicting enantioselective outcomes in catalytic hydrogenations. Their approach quickly adapts to new reactions—often outdoing standard ML—using only minimal data. A leap forward in asymmetric catalysis. www.nature.com/articles/s41...
A meta-learning approach for selectivity prediction in asymmetric catalysis - Nature Communications
The need for large amount of experimental data can present a bottleneck for implementing machine learning models. Here, the authors propose a meta-learning workflow that can harness the literature-der...
www.nature.com
April 16, 2025 at 6:14 PM
Singh & Hernández-Lobato introduce meta-learning for predicting enantioselective outcomes in catalytic hydrogenations. Their approach quickly adapts to new reactions—often outdoing standard ML—using only minimal data. A leap forward in asymmetric catalysis. www.nature.com/articles/s41...
Delighted to share the first publication from our group at @livunisps.bsky.social in collaboration with @barryblight.bsky.social! In this work, we combine two of our favourite things: #automation and #photocatalysis! 🤖💡🧪 Huge congrats to Harri Jones and Chris Bradshaw 🎉 shorturl.at/A67BG
Automation accelerated screening of H-bond-rich iridium photosensitisers for hydrogen generation
In the pursuit of a stable hydrogen evolution photosensitiser, we demonstrate the incorporation of a series of our H-bond rich guanidine-styled iridium(iii) complexes into a catalytic system. Using au...
shorturl.at
April 6, 2025 at 7:10 AM
Delighted to share the first publication from our group at @livunisps.bsky.social in collaboration with @barryblight.bsky.social! In this work, we combine two of our favourite things: #automation and #photocatalysis! 🤖💡🧪 Huge congrats to Harri Jones and Chris Bradshaw 🎉 shorturl.at/A67BG
Reposted by John Ward
Excited to share our latest paper in collaboration with @jwward.bsky.social @uliverpoolMIF using the Chemspeed automated reaction platform to screen several photocatalysts and many reaction conditions for H2 production. Great job by Harri and Chris on this work! pubs.rsc.org/en/Content/A...
Automation accelerated screening of H-bond-rich iridium photosensitisers for hydrogen generation
In the pursuit of a stable hydrogen evolution photosensitiser, we demonstrate the incorporation of a series of our H-bond rich guanidine-styled iridium(iii) complexes into a catalytic system. Using au...
pubs.rsc.org
April 3, 2025 at 11:12 AM
Excited to share our latest paper in collaboration with @jwward.bsky.social @uliverpoolMIF using the Chemspeed automated reaction platform to screen several photocatalysts and many reaction conditions for H2 production. Great job by Harri and Chris on this work! pubs.rsc.org/en/Content/A...
Reposted by John Ward
Kozlov et al. combined machine learning with terabyte-scale mass spectrometry data, uncovering unexpected reaction pathways hidden in archived experiments. Their approach confirms that unexamined data can yield new insights without extra lab work. www.nature.com/articles/s41...
Discovering organic reactions with a machine-learning-powered deciphering of tera-scale mass spectrometry data - Nature Communications
Mass spectrometry generates vast amounts of data in chemistry labs. Here, authors developed a machine learning-driven search engine that analyzes archived data to discover chemical reactions without p...
www.nature.com
March 16, 2025 at 5:06 PM
Kozlov et al. combined machine learning with terabyte-scale mass spectrometry data, uncovering unexpected reaction pathways hidden in archived experiments. Their approach confirms that unexamined data can yield new insights without extra lab work. www.nature.com/articles/s41...
Reposted by John Ward
Really grateful to be part of this review on predictions of selectivity, driven by @lukasmsigmund.bsky.social ! doi.org/10.1039/D5SC...
Computational tools for the prediction of site- and regioselectivity of organic reactions
The regio- and site-selectivity of organic reactions is one of the most important aspects when it comes to synthesis planning. Due to that, massive research efforts were invested into computational mo...
doi.org
March 10, 2025 at 4:34 PM
Really grateful to be part of this review on predictions of selectivity, driven by @lukasmsigmund.bsky.social ! doi.org/10.1039/D5SC...
🚀 #PhD studentship available to work with me and Gabriella Pizzuto on the #digital transformation of chemical analysis for #sustainable materials development @livunisps.bsky.social in collaboration with @unileveruki.bsky.social, starting October 2025 🧪🤖 Deadline 30th April tinyurl.com/yf38kshs
Digital Transformation of Chemical Analysis for Sustainable Materials Development at University of Liverpool on FindAPhD.com
PhD Project - Digital Transformation of Chemical Analysis for Sustainable Materials Development at University of Liverpool, listed on FindAPhD.com
www.findaphd.com
February 21, 2025 at 9:26 AM
🚀 #PhD studentship available to work with me and Gabriella Pizzuto on the #digital transformation of chemical analysis for #sustainable materials development @livunisps.bsky.social in collaboration with @unileveruki.bsky.social, starting October 2025 🧪🤖 Deadline 30th April tinyurl.com/yf38kshs
Reposted by John Ward
Four-year PhD available in my lab, funded by Johnson Matthey/EPSRC with joint supervision from Prof Ian Fairlamb (also York).
Come and explore using supramolecular gels in precious metal catalysis and create innovative, sustainable, ways of doing organic synthesis.
www.findaphd.com/phds/project...
Come and explore using supramolecular gels in precious metal catalysis and create innovative, sustainable, ways of doing organic synthesis.
www.findaphd.com/phds/project...
Using Gels to Encapsulate Reactive Low-Valent Platinum Group Metals for Applications in Catalysis and Synthesis at University of York on FindAPhD.com
PhD Project - Using Gels to Encapsulate Reactive Low-Valent Platinum Group Metals for Applications in Catalysis and Synthesis at University of York, listed on FindAPhD.com
www.findaphd.com
January 29, 2025 at 3:56 PM
Four-year PhD available in my lab, funded by Johnson Matthey/EPSRC with joint supervision from Prof Ian Fairlamb (also York).
Come and explore using supramolecular gels in precious metal catalysis and create innovative, sustainable, ways of doing organic synthesis.
www.findaphd.com/phds/project...
Come and explore using supramolecular gels in precious metal catalysis and create innovative, sustainable, ways of doing organic synthesis.
www.findaphd.com/phds/project...
Reposted by John Ward
@samblau.bsky.social, Brett Savoie (Notre Dame), and I are organizing a symposium for @amerchemsociety.bsky.social Fall 2025 called "Chemical Reaction Networks, Retrosynthesis, and Reaction Prediction" under @acscomp.bsky.social.
#reactionnetwork #CRN #retrosynthesis 🧪 ⚗️ #CompChem
#reactionnetwork #CRN #retrosynthesis 🧪 ⚗️ #CompChem
January 8, 2025 at 2:22 PM
@samblau.bsky.social, Brett Savoie (Notre Dame), and I are organizing a symposium for @amerchemsociety.bsky.social Fall 2025 called "Chemical Reaction Networks, Retrosynthesis, and Reaction Prediction" under @acscomp.bsky.social.
#reactionnetwork #CRN #retrosynthesis 🧪 ⚗️ #CompChem
#reactionnetwork #CRN #retrosynthesis 🧪 ⚗️ #CompChem
Reposted by John Ward
Stevens et al. combined machine learning, high-throughput experimentation, and Bayesian optimization to rapidly optimize a nickel-catalyzed borylation. They achieved >99% yield and lower costs in just 120 experiments. pubs.acs.org/doi/full/10....
January 4, 2025 at 3:14 PM
Stevens et al. combined machine learning, high-throughput experimentation, and Bayesian optimization to rapidly optimize a nickel-catalyzed borylation. They achieved >99% yield and lower costs in just 120 experiments. pubs.acs.org/doi/full/10....
Reposted by John Ward
If you are working with #cof and #pxrd check out Sam's paper on pitfalls when analysing pxrd patterns #chemsky
pubs.acs.org/doi/10.1021/...
pubs.acs.org/doi/10.1021/...
The Devil Is in the Details: Pitfalls and Ambiguities in the Analysis of X-ray Powder Diffraction Data of 2D Covalent Organic Frameworks
X-ray powder diffraction (XRPD) data of covalent organic frameworks (COFs) seem to be simple and apparently do not contain a lot of structural information, as these patterns usually do not show more t...
pubs.acs.org
December 26, 2024 at 7:50 AM
If you are working with #cof and #pxrd check out Sam's paper on pitfalls when analysing pxrd patterns #chemsky
pubs.acs.org/doi/10.1021/...
pubs.acs.org/doi/10.1021/...
Reposted by John Ward
new preprint on chemical synthesis ML models
- showing how to combine multiple models in a principled way
- modern Transformers + GNN to featurize chemical reaction:
- new insights in where the models shine
+ bonus: find the quirky named reaction!
Feedback welcome!
arxiv.org/abs/2412.05269
- showing how to combine multiple models in a principled way
- modern Transformers + GNN to featurize chemical reaction:
- new insights in where the models shine
+ bonus: find the quirky named reaction!
Feedback welcome!
arxiv.org/abs/2412.05269
Chimera: Accurate retrosynthesis prediction by ensembling models with diverse inductive biases
Planning and conducting chemical syntheses remains a major bottleneck in the discovery of functional small molecules, and prevents fully leveraging generative AI for molecular inverse design. While ea...
arxiv.org
December 9, 2024 at 2:19 AM
new preprint on chemical synthesis ML models
- showing how to combine multiple models in a principled way
- modern Transformers + GNN to featurize chemical reaction:
- new insights in where the models shine
+ bonus: find the quirky named reaction!
Feedback welcome!
arxiv.org/abs/2412.05269
- showing how to combine multiple models in a principled way
- modern Transformers + GNN to featurize chemical reaction:
- new insights in where the models shine
+ bonus: find the quirky named reaction!
Feedback welcome!
arxiv.org/abs/2412.05269