1. A focus on simulation and machine learning as complementary tools for chemical space navigation. Issue 28 (11th July 2022) Authors: Aldeghi, Matteo; Coley, Connor W. Journal: Chemical science Issue: Volume 13:Issue 28(2022) Page Start: 8221 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
2. A graph representation of molecular ensembles for polymer property prediction. Issue 35 (25th August 2022) Authors: Aldeghi, Matteo; Coley, Connor W. Journal: Chemical science Issue: Volume 13:Issue 35(2022) Page Start: 10486 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
3. Accurate calculation of the absolute free energy of binding for drug molecules. Issue 1 (7th October 2015) Authors: Aldeghi, Matteo; Heifetz, Alexander; Bodkin, Michael J.; Knapp, Stefan; Biggin, Philip C. Journal: Chemical science Issue: Volume 7:Issue 1(2016:Jan.) Page Start: 207 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
4. Assigning confidence to molecular property prediction. (2nd September 2021) Authors: Nigam, AkshatKumar; Pollice, Robert; Hurley, Matthew F. D.; Hickman, Riley J.; Aldeghi, Matteo; Yoshikawa, Naruki; Chithrananda, Seyone; Voelz, Vincent A.; Aspuru-Guzik, Alán Journal: Expert opinion on drug discovery Issue: Volume 16:Number 9(2021) Page Start: 1009 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
5. Bayesian optimization with known experimental and design constraints for chemistry applications. (27th September 2022) Authors: Hickman, Riley J.; Aldeghi, Matteo; Häse, Florian; Aspuru-Guzik, Alán Journal: Digital discovery Issue: Volume 1:Number 5(2022) Page Start: 732 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
6. Characterising GPCR–ligand interactions using a fragment molecular orbital-based approach. (April 2019) Authors: Heifetz, Alexander; James, Tim; Southey, Michelle; Morao, Inaki; Aldeghi, Matteo; Sarrat, Laurie; Fedorov, Dmitri G; Bodkin, Mike J; Townsend-Nicholson, Andrea Journal: Current opinion in structural biology Issue: Volume 55(2019) Page Start: 85 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
7. Golem: an algorithm for robust experiment and process optimization. Issue 44 (29th October 2021) Authors: Aldeghi, Matteo; Häse, Florian; Hickman, Riley J.; Tamblyn, Isaac; Aspuru-Guzik, Alán Journal: Chemical science Issue: Volume 12:Issue 44(2021) Page Start: 14792 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
8. Large scale relative protein ligand binding affinities using non-equilibrium alchemy. Issue 4 (17th December 2019) Authors: Gapsys, Vytautas; Pérez-Benito, Laura; Aldeghi, Matteo; Seeliger, Daniel; van Vlijmen, Herman; Tresadern, Gary; de Groot, Bert L. Journal: Chemical science Issue: Volume 11:Issue 4(2020) Page Start: 1140 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
9. Olympus: a benchmarking framework for noisy optimization and experiment planning. Issue 3 (12th July 2021) Authors: Häse, Florian; Aldeghi, Matteo; Hickman, Riley J; Roch, Loïc M; Christensen, Melodie; Liles, Elena; Hein, Jason E; Aspuru-Guzik, Alán Journal: Machine learning: science and technology Issue: Volume 2:Issue 3(2021) Page Start: Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
10. Self‐Driving Platform for Metal Nanoparticle Synthesis: Combining Microfluidics and Machine Learning. (15th September 2021) Authors: Tao, Huachen; Wu, Tianyi; Kheiri, Sina; Aldeghi, Matteo; Aspuru‐Guzik, Alán; Kumacheva, Eugenia Journal: Advanced functional materials Issue: Volume 31:Number 51(2021) Page Start: n/a Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗