Andrew D. White

41 papers C 1Journal 40

Year	Rank	Type	Title / Venue / Authors
2025	J	`jnl`	BixBench: a Comprehensive Benchmark for LLM-based Agents in Computational Biology. CoRR Ludovico Mitchener, Jon M. Laurent, Benjamin Tenmann, Siddharth Narayanan, Geemi P. Wellawatte, Andrew D. White, Lorenzo Sani, Samuel G. Rodriques
2025	J	`jnl`	Kosmos: An AI Scientist for Autonomous Discovery. CoRR Ludovico Mitchener, Angela Yiu, Benjamin Chang, Mathieu Bourdenx, Tyler Nadolski, Arvis Sulovari, Eric C. Landsness, Daniel L. Barabasi, Siddharth Narayanan, Nicky Evans, Shriya Reddy, Martha Foiani, Aizad Kamal, Leah P. Shriver, Fang Cao, Asmamaw T. Wassie, Jon M. Laurent, Edwin Melville-Green, Mayk Caldas Ramos, Albert Bou, Kaleigh F. Roberts, Sladjana Zagorac, Timothy C. Orr, Miranda E. Orr, Kevin J. Zwezdaryk, Ali Essa Ghareeb, Laurie McCoy, Bruna Gomes, Euan A. Ashley, Karen E. Duff, Tonio Buonassisi, Tom Rainforth, Randall J. Bateman, Michael D. Skarlinski, Samuel G. Rodriques, Michaela M. Hinks, Andrew D. White
2025	J	`jnl`	MDCrow: Automating Molecular Dynamics Workflows with Large Language Models. CoRR Quintina L. Campbell, Sam Cox, Jorge Medina, Brittany Watterson, Andrew D. White
2025	J	`jnl`	Robin: A multi-agent system for automating scientific discovery. CoRR Ali Essa Ghareeb, Benjamin Chang, Ludovico Mitchener, Angela Yiu, Caralyn J. Szostkiewicz, Jon M. Laurent, Muhammed T. Razzak, Andrew D. White, Michaela M. Hinks, Samuel G. Rodriques
2025	J	`jnl`	Training a Scientific Reasoning Model for Chemistry. CoRR Siddharth Narayanan, James D. Braza, Ryan-Rhys Griffiths, Albert Bou, Geemi P. Wellawatte, Mayk Caldas Ramos, Ludovico Mitchener, Samuel G. Rodriques, Andrew D. White
2024	J	`jnl`	A Review of Large Language Models and Autonomous Agents in Chemistry. CoRR Mayk Caldas Ramos, Christopher J. Collison, Andrew D. White
2024	J	`jnl`	Augmenting large language models with chemistry tools. Nat. Mac. Intell. Andres M. Bran, Sam Cox, Oliver Schilter, Carlo Baldassari, Andrew D. White, Philippe Schwaller
2024	J	`jnl`	Aviary: training language agents on challenging scientific tasks. CoRR Siddharth Narayanan, James D. Braza, Ryan-Rhys Griffiths, Manvitha Ponnapati, Albert Bou, Jon M. Laurent, Ori Kabeli, Geemi P. Wellawatte, Sam Cox, Samuel G. Rodriques, Andrew D. White
2024	J	`jnl`	LAB-Bench: Measuring Capabilities of Language Models for Biology Research. CoRR Jon M. Laurent, Joseph D. Janizek, Michael Ruzo, Michaela M. Hinks, Michael J. Hammerling, Siddharth Narayanan, Manvitha Ponnapati, Andrew D. White, Samuel G. Rodriques
2024	J	`jnl`	Language agents achieve superhuman synthesis of scientific knowledge. CoRR Michael D. Skarlinski, Sam Cox, Jon M. Laurent, James D. Braza, Michaela M. Hinks, Michael J. Hammerling, Manvitha Ponnapati, Samuel G. Rodriques, Andrew D. White
2023	J	`jnl`	14 Examples of How LLMs Can Transform Materials Science and Chemistry: A Reflection on a Large Language Model Hackathon. CoRR 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
2023	J	`jnl`	Active Learning in Symbolic Regression with Physical Constraints. CoRR Jorge Medina, Andrew D. White
2023	J	`jnl`	Bayesian Optimization of Catalysts With In-context Learning. CoRR Mayk Caldas Ramos, Shane S. Michtavy, Marc D. Porosoff, Andrew D. White
2023	J	`jnl`	Bloom filters for molecules. J. Cheminformatics Jorge Medina, Andrew D. White
2023	J	`jnl`	Censoring chemical data to mitigate dual use risk. CoRR Quintina L. Campbell, Jonathan Herington, Andrew D. White
2023	J	`jnl`	PaperQA: Retrieval-Augmented Generative Agent for Scientific Research. CoRR Jakub Lála, Odhran O'Donoghue, Aleksandar Shtedritski, Sam Cox, Samuel G. Rodriques, Andrew D. White
2023	J	`jnl`	Predicting small molecules solubilities on endpoint devices using deep ensemble neural networks. CoRR Mayk Caldas Ramos, Andrew D. White
2023	J	`jnl`	Recent advances in the Self-Referencing Embedding Strings (SELFIES) library. CoRR Alston Lo, Robert Pollice, AkshatKumar Nigam, Andrew D. White, Mario Krenn, Alán Aspuru-Guzik
2023	J	`jnl`	Serverless Prediction of Peptide Properties with Recurrent Neural Networks. J. Chem. Inf. Model. Mehrad Ansari, Andrew D. White
2022	J	`jnl`	Federated learning of molecular properties with graph neural networks in a heterogeneous setting. Patterns Wei Zhu, Jiebo Luo, Andrew D. White
2022	J	`jnl`	SELFIES and the future of molecular string representations. CoRR 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
2022	J	`jnl`	SELFIES and the future of molecular string representations. Patterns 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
2022	J	`jnl`	Simulation-based inference with approximately correct parameters via maximum entropy. Mach. Learn. Sci. Technol. Rainier Barrett, Mehrad Ansari, Gourab Ghoshal, Andrew D. White
2021	J	`jnl`	City-wide modeling of Vehicle-to-Grid Economics to Understand Effects of Battery Performance. CoRR Heta A. Gandhi, Andrew D. White
2021	J	`jnl`	Federated Learning of Molecular Properties in a Heterogeneous Setting. CoRR Wei Zhu, Andrew D. White, Jiebo Luo
2021	J	`jnl`	Investigating Active Learning and Meta-Learning for Iterative Peptide Design. J. Chem. Inf. Model. Rainier Barrett, Andrew D. White
2020	J	`jnl`	Graph Neural Network Based Coarse-Grained Mapping Prediction. CoRR Zhiheng Li, Geemi P. Wellawatte, Maghesree Chakraborty, Heta A. Gandhi, Chenliang Xu, Andrew D. White
2020	J	`jnl`	HOOMD-TF: GPU-Accelerated, Online Machine Learning in the HOOMD-blue Molecular Dynamics Engine. J. Open Source Softw. Rainier Barrett, Maghesree Chakraborty, Dilnoza Amirkulova, Heta A. Gandhi, Geemi P. Wellawatte, Andrew D. White
2019	J	`jnl`	Iterative Peptide Modeling With Active Learning And Meta-Learning. CoRR Rainier Barrett, Andrew D. White
2013	J	`jnl`	Standardizing and Simplifying Analysis of Peptide Library Data. J. Chem. Inf. Model. Andrew D. White, Andrew J. Keefe, Ann K. Nowinski, Qing Shao, Kyle Caldwell, Shaoyi Jiang
2009	J	`jnl`	An innovative model of supply chain management: a single case study in the electronic sector. Int. J. Inf. Technol. Manag. Andrew D. White, Mohdzaher B. Mohdzain
2008	J	`jnl`	A WiMAX Payload for High Altitude Platform Experimental Trials. EURASIP J. Wirel. Commun. Netw. John Thornton, Andrew D. White, Tim C. Tozer
2007	J	`jnl`	The adoption of consortium B2B e-marketplaces: An exploratory study. J. Strateg. Inf. Syst. Andrew D. White, Elizabeth M. Daniel, John M. Ward, Hugh Wilson
2005	J	`jnl`	The future of inter-organisational system linkages: findings of an international Delphi study. Eur. J. Inf. Syst. Elizabeth M. Daniel, Andrew D. White
2005	J	`jnl`	The role of emergent information technologies and systems in enabling supply chain agility. Int. J. Inf. Manag. Andrew D. White, Elizabeth M. Daniel, Mohdzaher B. Mohdzain
2004	J	`jnl`	A framework for the sustainability of e-marketplaces. Bus. Process. Manag. J. Elizabeth M. Daniel, John A. Hoxmeier, Andrew D. White, A. Smart
2004	J	`jnl`	Electronic marketplaces: an empirical study in the UK healthcare sector. Int. J. Electron. Bus. Andrew D. White, Elizabeth M. Daniel
2004	J	`jnl`	Exploring the role of third parties in inter-organizational Web service adoption. J. Enterp. Inf. Manag. Elizabeth M. Daniel, Andrew D. White, John M. Ward
2004	J	`jnl`	The impact of e-marketplaces on buyersupplier relationships: a cross industry perspective of the ''move to the middle'' hypothesis. Int. J. Inf. Technol. Manag. Andrew D. White, Elizabeth M. Daniel, M. Wilkinson
2004	J	`jnl`	The impact of e-marketplaces on dyadic buyer-supplier relationships: evidence from the healthcare sector. J. Enterp. Inf. Manag. Andrew D. White, Elizabeth M. Daniel
2003	C	`conf`	Electronic marketplace-to-marketplace alliances: emerging trends and strategic rationales. ICEC Andrew D. White, Elizabeth M. Daniel