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Naveen Arunachalam
Naveen Arunachalam
ML Scientist at Nosis Bio
E-mail confirmado em nosisbio.com - Página inicial
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MOFSimplify, machine learning models with extracted stability data of three thousand metal–organic frameworks
A Nandy, G Terrones, N Arunachalam, C Duan, DW Kastner, HJ Kulik
Scientific Data 9 (1), 74, 2022
572022
Large-scale comparison of 3d and 4d transition metal complexes illuminates the reduced effect of exchange on second-row spin-state energetics
A Nandy, DBK Chu, DR Harper, C Duan, N Arunachalam, Y Cytter, ...
Physical Chemistry Chemical Physics 22 (34), 19326-19341, 2020
292020
Representations and strategies for transferable machine learning improve model performance in chemical discovery
DR Harper, A Nandy, N Arunachalam, C Duan, JP Janet, HJ Kulik
The Journal of Chemical Physics 156 (7), 2022
172022
A transferable recommender approach for selecting the best density functional approximations in chemical discovery
C Duan, A Nandy, R Meyer, N Arunachalam, HJ Kulik
Nature Computational Science 3 (1), 38-47, 2023
132023
Ligand additivity relationships enable efficient exploration of transition metal chemical space
N Arunachalam, S Gugler, MG Taylor, C Duan, A Nandy, JP Janet, ...
The Journal of Chemical Physics 157 (18), 2022
72022
Autonomous First-Principles Design of Transition Metal Complexes
N Arunachalam
Massachusetts Institute of Technology, 2023
2023
Leveraging Experimental Transition Metal Complex Information to Improve Generalizability of Machine Learning Models
M Taylor, C Duan, N Arunachalam, A Nandy, D Harper, H Kulik
2020 Virtual AIChE Annual Meeting, 2020
2020
Navigating Combinatorial Challenges in High-Throughput Transition Metal Complex Discovery
N Arunachalam, A Nandy, C Duan, M Taylor, D Harper, H Kulik
2020 Virtual AIChE Annual Meeting, 2020
2020
A Database with Automated Quantum Chemistry Calculations and Machine Learning for Functional Transition Metal Complex Discovery
C Duan, M Taylor, D Harper, A Nandy, N Arunachalam, F Liu, H Kulik
2020 Virtual AIChE Annual Meeting, 2020
2020
Molecular Design Blueprints: Catalysts and Principles from New Simulation and Machine Learning Tools
H Kulik, A Nandy, D Harper, M Taylor, C Duan, F Liu, JP Janet, ...
2020 Virtual AIChE Annual Meeting, 2020
2020
Machine Learning and Transition Metal Chemistry: Data-Driven Comparisons of First and Second Row Complexes
JP Janet, D Harper, N Arunachalam, A Nandy, C Duan, H Kulik
2019 AIChE Annual Meeting, 2019
2019
Understanding the Role of Asymmetry in Inorganic Discovery
N Arunachalam, JP Janet, HJ Kulik
New England Energy Research Forum, 2019
2019
Numerical Analysis of Flow Chamber Morphologies for Pilot-Scale Ultrasonication
N Arunachalam
COMSOL Conference 2017, Singapore, 2017
2017
Computational Prediction of Interactions Between β-Ionone and hOR5A1-6
N Arunachalam
Caltech Undergraduate Research Journal 17 (1), 13-21, 2015
2015
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