Andrew D. White

Publication Activity (10 Years)

Years Active: 2003-2024
Publications (10 Years): 21

Top Topics

Materials Science

Molecular Dynamics

Top Venues

J. Chem. Inf. Model.

Mach. Learn. Sci. Technol.

Publications

Andres M. Bran, Sam Cox, Oliver Schilter, Carlo Baldassari, Andrew D. White, Philippe Schwaller
Augmenting large language models with chemistry tools. Nat. Mac. Intell. 6 (5) (2024)
Mayk Caldas Ramos, Christopher J. Collison, Andrew D. White
A Review of Large Language Models and Autonomous Agents in Chemistry. CoRR (2024)
Jon M. Laurent, Joseph D. Janizek, Michael Ruzo, Michaela M. Hinks, Michael J. Hammerling, Siddharth Narayanan, Manvitha Ponnapati, Andrew D. White, Samuel G. Rodriques
LAB-Bench: Measuring Capabilities of Language Models for Biology Research. CoRR (2024)
Jorge Medina, Andrew D. White
Bloom filters for molecules. J. Cheminformatics 15 (1) (2023)
Mayk Caldas Ramos, Andrew D. White
Predicting small molecules solubilities on endpoint devices using deep ensemble neural networks. CoRR (2023)
Alston Lo, Robert Pollice, AkshatKumar Nigam, Andrew D. White, Mario Krenn, Alán Aspuru-Guzik
Recent advances in the Self-Referencing Embedding Strings (SELFIES) library. CoRR (2023)
Mehrad Ansari, Andrew D. White
Serverless Prediction of Peptide Properties with Recurrent Neural Networks. J. Chem. Inf. Model. 63 (8) (2023)
Mayk Caldas Ramos, Shane S. Michtavy, Marc D. Porosoff, Andrew D. White
Bayesian Optimization of Catalysts With In-context Learning. CoRR (2023)
Quintina L. Campbell, Jonathan Herington, Andrew D. White
Censoring chemical data to mitigate dual use risk. CoRR (2023)
Jorge Medina, Andrew D. White
Active Learning in Symbolic Regression with Physical Constraints. CoRR (2023)
Kevin Maik Jablonka, Qianxiang Ai, Alexander Al-Feghali, Shruti Badhwar, Joshua D. Bocarsly Andres M. Bran, Stefan Bringuier, L. Catherine Brinson, Kamal Choudhary, Defne Circi, Sam Cox, Wibe A. de Jong, Matthew L. Evans, Nicolas Gastellu, Jerome Genzling, María Victoria Gil, Ankur K. Gupta, Zhi Hong, Alishba Imran, Sabine Kruschwitz, Anne Labarre, Jakub Lála, Tao Liu, Steven Ma, Sauradeep Majumdar, Garrett W. Merz, Nicolas Moitessier, Elias Moubarak, Beatriz Mouriño, Brenden Pelkie, Michael Pieler, Mayk Caldas Ramos, Bojana Rankovic, Samuel G. Rodriques, Jacob N. Sanders, Philippe Schwaller, Marcus Schwarting, Jiale Shi, Berend Smit, Ben E. Smith, Joren Van Heck, Christoph Völker, Logan T. Ward, Sean Warren, Benjamin Weiser, Sylvester Zhang, Xiaoqi Zhang, Ghezal Ahmad Zia, Aristana Scourtas, K. J. Schmidt, Ian T. Foster, Andrew D. White, Ben Blaiszik
14 Examples of How LLMs Can Transform Materials Science and Chemistry: A Reflection on a Large Language Model Hackathon. CoRR (2023)
Jakub Lála, Odhran O'Donoghue, Aleksandar Shtedritski, Sam Cox, Samuel G. Rodriques, Andrew D. White
PaperQA: Retrieval-Augmented Generative Agent for Scientific Research. CoRR (2023)
Mario Krenn, Qianxiang Ai, Senja Barthel, Nessa Carson, Angelo Frei, Nathan C. Frey, Pascal Friederich, Théophile Gaudin, Alberto Alexander Gayle, Kevin Maik Jablonka, Rafael F. Lameiro, Dominik Lemm, Alston Lo, Seyed Mohamad Moosavi, José Manuel Nápoles-Duarte, AkshatKumar Nigam, Robert Pollice, Kohulan Rajan, Ulrich Schatzschneider, Philippe Schwaller, Marta Skreta, Berend Smit, Felix Strieth-Kalthoff, Chong Sun, Gary Tom, Guido Falk von Rudorff, Andrew Wang, Andrew D. White, Adamo Young, Rose Yu, Alán Aspuru-Guzik
SELFIES and the future of molecular string representations. CoRR (2022)
Wei Zhu, Jiebo Luo, Andrew D. White
Federated learning of molecular properties with graph neural networks in a heterogeneous setting. Patterns 3 (6) (2022)
Rainier Barrett, Mehrad Ansari, Gourab Ghoshal, Andrew D. White
Simulation-based inference with approximately correct parameters via maximum entropy. Mach. Learn. Sci. Technol. 3 (2) (2022)
Mario Krenn, Qianxiang Ai, Senja Barthel, Nessa Carson, Angelo Frei, Nathan C. Frey, Pascal Friederich, Théophile Gaudin, Alberto Alexander Gayle, Kevin Maik Jablonka, Rafael F. Lameiro, Dominik Lemm, Alston Lo, Seyed Mohamad Moosavi, José Manuel Nápoles-Duarte, AkshatKumar Nigam, Robert Pollice, Kohulan Rajan, Ulrich Schatzschneider, Philippe Schwaller, Marta Skreta, Berend Smit, Felix Strieth-Kalthoff, Chong Sun, Gary Tom, Guido Falk von Rudorff, Andrew Wang, Andrew D. White, Adamo Young, Rose Yu, Alán Aspuru-Guzik
SELFIES and the future of molecular string representations. Patterns 3 (10) (2022)
Heta A. Gandhi, Andrew D. White
City-wide modeling of Vehicle-to-Grid Economics to Understand Effects of Battery Performance. CoRR (2021)
Rainier Barrett, Andrew D. White
Investigating Active Learning and Meta-Learning for Iterative Peptide Design. J. Chem. Inf. Model. 61 (1) (2021)
Zhiheng Li, Geemi P. Wellawatte, Maghesree Chakraborty, Heta A. Gandhi, Chenliang Xu, Andrew D. White
Graph Neural Network Based Coarse-Grained Mapping Prediction. CoRR (2020)
Rainier Barrett, Maghesree Chakraborty, Dilnoza Amirkulova, Heta A. Gandhi, Geemi P. Wellawatte, Andrew D. White
HOOMD-TF: GPU-Accelerated, Online Machine Learning in the HOOMD-blue Molecular Dynamics Engine. J. Open Source Softw. 5 (51) (2020)
Rainier Barrett, Andrew D. White
Iterative Peptide Modeling With Active Learning And Meta-Learning. CoRR (2019)
Andrew D. White, Andrew J. Keefe, Ann K. Nowinski, Qing Shao, Kyle Caldwell, Shaoyi Jiang
Standardizing and Simplifying Analysis of Peptide Library Data. J. Chem. Inf. Model. 53 (2) (2013)
Andrew D. White, Mohdzaher B. Mohdzain
An innovative model of supply chain management: a single case study in the electronic sector. Int. J. Inf. Technol. Manag. 8 (1) (2009)
John Thornton, Andrew D. White, Tim C. Tozer
A WiMAX Payload for High Altitude Platform Experimental Trials. EURASIP J. Wirel. Commun. Netw. 2008 (2008)
Andrew D. White, Elizabeth M. Daniel, John M. Ward, Hugh Wilson
The adoption of consortium B2B e-marketplaces: An exploratory study. J. Strateg. Inf. Syst. 16 (1) (2007)
Andrew D. White, Elizabeth M. Daniel, Mohdzaher B. Mohdzain
The role of emergent information technologies and systems in enabling supply chain agility. Int. J. Inf. Manag. 25 (5) (2005)
Elizabeth M. Daniel, Andrew D. White
The future of inter-organisational system linkages: findings of an international Delphi study. Eur. J. Inf. Syst. 14 (2) (2005)
Andrew D. White, Elizabeth M. Daniel
Electronic marketplaces: an empirical study in the UK healthcare sector. Int. J. Electron. Bus. 2 (6) (2004)
Elizabeth M. Daniel, Andrew D. White, John M. Ward
Exploring the role of third parties in inter-organizational Web service adoption. J. Enterp. Inf. Manag. 17 (5) (2004)
Andrew D. White, Elizabeth M. Daniel
The impact of e-marketplaces on dyadic buyer-supplier relationships: evidence from the healthcare sector. J. Enterp. Inf. Manag. 17 (6) (2004)
Andrew D. White, Elizabeth M. Daniel, M. Wilkinson
The impact of e-marketplaces on buyersupplier relationships: a cross industry perspective of the ''move to the middle'' hypothesis. Int. J. Inf. Technol. Manag. 3 (2/3/4) (2004)
Elizabeth M. Daniel, John A. Hoxmeier, Andrew D. White, A. Smart
A framework for the sustainability of e-marketplaces. Bus. Process. Manag. J. 10 (3) (2004)
Andrew D. White, Elizabeth M. Daniel
Electronic marketplace-to-marketplace alliances: emerging trends and strategic rationales. ICEC (2003)