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2020 – today
- 2025
[i18]Quintina L. Campbell, Sam Cox, Jorge Medina, Brittany Watterson, Andrew D. White:
MDCrow: Automating Molecular Dynamics Workflows with Large Language Models. CoRR abs/2502.09565 (2025)- [i17]Ludovico Mitchener, Jon M. Laurent, Benjamin Tenmann, Siddharth Narayanan, Geemi P. Wellawatte, Andrew D. White, Lorenzo Sani, Samuel G. Rodriques:
BixBench: a Comprehensive Benchmark for LLM-based Agents in Computational Biology. CoRR abs/2503.00096 (2025) - 2024
- [j19]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): 525-535 (2024) - [i16]Mayk Caldas Ramos, Christopher J. Collison, Andrew D. White:
A Review of Large Language Models and Autonomous Agents in Chemistry. CoRR abs/2407.01603 (2024) - [i15]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 abs/2407.10362 (2024) - [i14]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:
Language agents achieve superhuman synthesis of scientific knowledge. CoRR abs/2409.13740 (2024) - [i13]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:
Aviary: training language agents on challenging scientific tasks. CoRR abs/2412.21154 (2024) - 2023
- [j18]Jorge Medina, Andrew D. White:
Bloom filters for molecules. J. Cheminformatics 15(1): 95 (2023) - [j17]Mehrad Ansari, Andrew D. White:
Serverless Prediction of Peptide Properties with Recurrent Neural Networks. J. Chem. Inf. Model. 63(8): 2546-2553 (2023) - [i12]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 abs/2302.03620 (2023) - [i11]Mayk Caldas Ramos, Shane S. Michtavy, Marc D. Porosoff, Andrew D. White:
Bayesian Optimization of Catalysts With In-context Learning. CoRR abs/2304.05341 (2023) - [i10]Quintina L. Campbell, Jonathan Herington, Andrew D. White:
Censoring chemical data to mitigate dual use risk. CoRR abs/2304.10510 (2023) - [i9]Jorge Medina, Andrew D. White:
Active Learning in Symbolic Regression with Physical Constraints. CoRR abs/2305.10379 (2023) - [i8]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 abs/2306.06283 (2023) - [i7]Mayk Caldas Ramos, Andrew D. White:
Predicting small molecules solubilities on endpoint devices using deep ensemble neural networks. CoRR abs/2307.05318 (2023) - [i6]Jakub Lála, Odhran O'Donoghue, Aleksandar Shtedritski, Sam Cox, Samuel G. Rodriques, Andrew D. White:
PaperQA: Retrieval-Augmented Generative Agent for Scientific Research. CoRR abs/2312.07559 (2023) - 2022
- [j16]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): 25006 (2022) - [j15]Wei Zhu, Jiebo Luo, Andrew D. White:
Federated learning of molecular properties with graph neural networks in a heterogeneous setting. Patterns 3(6): 100521 (2022) - [j14]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): 100588 (2022) - [i5]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 abs/2204.00056 (2022) - 2021
- [j13]Rainier Barrett, Andrew D. White:
Investigating Active Learning and Meta-Learning for Iterative Peptide Design. J. Chem. Inf. Model. 61(1): 95-105 (2021) - [i4]Heta A. Gandhi, Andrew D. White:
City-wide modeling of Vehicle-to-Grid Economics to Understand Effects of Battery Performance. CoRR abs/2108.05837 (2021) - [i3]Wei Zhu, Andrew D. White, Jiebo Luo:
Federated Learning of Molecular Properties in a Heterogeneous Setting. CoRR abs/2109.07258 (2021) - 2020
- [j12]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): 2367 (2020) - [i2]Zhiheng Li, Geemi P. Wellawatte, Maghesree Chakraborty, Heta A. Gandhi, Chenliang Xu, Andrew D. White:
Graph Neural Network Based Coarse-Grained Mapping Prediction. CoRR abs/2007.04921 (2020)
2010 – 2019
- 2019
- [i1]Rainier Barrett, Andrew D. White:
Iterative Peptide Modeling With Active Learning And Meta-Learning. CoRR abs/1911.09103 (2019) - 2013
- [j11]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): 493-499 (2013)
2000 – 2009
- 2009
- [j10]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): 69-84 (2009) - 2008
- [j9]John Thornton, Andrew D. White, Tim C. Tozer:
A WiMAX Payload for High Altitude Platform Experimental Trials. EURASIP J. Wirel. Commun. Netw. 2008 (2008) - 2007
- [j8]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): 71-103 (2007) - 2005
- [j7]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): 188-203 (2005) - [j6]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): 396-410 (2005) - 2004
- [j5]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): 277-289 (2004) - [j4]Andrew D. White, Elizabeth M. Daniel:
Electronic marketplaces: an empirical study in the UK healthcare sector. Int. J. Electron. Bus. 2(6): 603-624 (2004) - [j3]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): 127-140 (2004) - [j2]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): 351-360 (2004) - [j1]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): 441-453 (2004) - 2003
- [c1]Andrew D. White, Elizabeth M. Daniel:
Electronic marketplace-to-marketplace alliances: emerging trends and strategic rationales. ICEC 2003: 248-258
Coauthor Index
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last updated on 2025-04-22 22:12 CEST by the dblp team
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