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ORCIDAkshatKumar Nigam
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Journal Articles
- 2022
[j3]Luca A. Thiede
, Mario Krenn, AkshatKumar Nigam, Alán Aspuru-Guzik:
Curiosity in exploring chemical spaces: intrinsic rewards for molecular reinforcement learning. Mach. Learn. Sci. Technol. 3(3): 35008 (2022)- [j2]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) - 2020
- [j1]Mario Krenn, Florian Häse, AkshatKumar Nigam, Pascal Friederich, Alán Aspuru-Guzik:
Self-referencing embedded strings (SELFIES): A 100% robust molecular string representation. Mach. Learn. Sci. Technol. 1(4): 45024 (2020)
Conference and Workshop Papers
- 2023
- [c2]AkshatKumar Nigam, Robert Pollice, Gary Tom, Kjell Jorner, John Willes, Luca A. Thiede, Anshul Kundaje, Alán Aspuru-Guzik:
Tartarus: A Benchmarking Platform for Realistic And Practical Inverse Molecular Design. NeurIPS 2023 - 2020
- [c1]AkshatKumar Nigam, Pascal Friederich, Mario Krenn, Alán Aspuru-Guzik:
Augmenting Genetic Algorithms with Deep Neural Networks for Exploring the Chemical Space. ICLR 2020
Informal and Other Publications
- 2024
- [i10]Mohammad Ghazi Vakili, Christoph Gorgulla, AkshatKumar Nigam, Dmitry Bezrukov, Daniel Varoli, Alex Aliper, Daniil Polykovskiy, Krishna M. Padmanabha Das, Jamie Snider, Anna Lyakisheva, Ardalan Hosseini Mansob, Zhong Yao, Lela Bitar, Eugene Radchenko, Xiao Ding, Jinxin Liu, Fanye Meng, Feng Ren, Yudong Cao, Igor Stagljar, Alán Aspuru-Guzik, Alex Zhavoronkov:
Quantum Computing-Enhanced Algorithm Unveils Novel Inhibitors for KRAS. CoRR abs/2402.08210 (2024) - 2023
- [i9]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) - 2022
- [i8]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) - [i7]Mario Krenn, Robert Pollice, Si Yue Guo, Matteo Aldeghi, Alba Cervera-Lierta, Pascal Friederich, Gabriel dos Passos Gomes, Florian Häse, Adrian Jinich, AkshatKumar Nigam, Zhenpeng Yao, Alán Aspuru-Guzik:
On scientific understanding with artificial intelligence. CoRR abs/2204.01467 (2022) - [i6]AkshatKumar Nigam, Robert Pollice, Gary Tom, Kjell Jorner, Luca A. Thiede, Anshul Kundaje, Alán Aspuru-Guzik:
Tartarus: A Benchmarking Platform for Realistic And Practical Inverse Molecular Design. CoRR abs/2209.12487 (2022) - 2021
- [i5]AkshatKumar Nigam, Robert Pollice, Matthew F. D. Hurley, Riley J. Hickman, Matteo Aldeghi, Naruki Yoshikawa, Seyone Chithrananda, Vincent A. Voelz, Alán Aspuru-Guzik:
Assigning Confidence to Molecular Property Prediction. CoRR abs/2102.11439 (2021) - [i4]AkshatKumar Nigam, Robert Pollice, Alán Aspuru-Guzik:
JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design. CoRR abs/2106.04011 (2021) - 2020
- [i3]Luca A. Thiede, Mario Krenn, AkshatKumar Nigam, Alán Aspuru-Guzik:
Curiosity in exploring chemical space: Intrinsic rewards for deep molecular reinforcement learning. CoRR abs/2012.11293 (2020) - 2019
- [i2]Mario Krenn, Florian Häse, AkshatKumar Nigam, Pascal Friederich, Alán Aspuru-Guzik:
SELFIES: a robust representation of semantically constrained graphs with an example application in chemistry. CoRR abs/1905.13741 (2019) - [i1]AkshatKumar Nigam, Pascal Friederich, Mario Krenn, Alán Aspuru-Guzik:
Augmenting Genetic Algorithms with Deep Neural Networks for Exploring the Chemical Space. CoRR abs/1909.11655 (2019)
Coauthor Index
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