Dibyendu Maity

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Publications (8)

• CoWERA: A temporal coherence guided binless resampling algorithm for weighted-ensemble based estimation of rare-event kinetics
  The Journal of Chemical Physics 2026 DOI: 10.1063/5.0320586
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• PathGennie: Rapid Generation of Rare Event Pathways via Direction-Guided Adaptive Sampling Using Ultrashort Monitored Trajectories
  2025 DOI: 10.26434/chemrxiv-2025-3mng1-v2
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• MTAN-ADMET: A Multi-Task Adaptive Neural Network for Efficient and Accurate Prediction of ADMET Properties
  2025 DOI: 10.26434/chemrxiv-2025-zhrsk
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• PathGennie: Rapid Generation of Rare Event Pathways via Direction-Guided Adaptive Sampling Using Ultrashort Monitored Trajectories
  2025 DOI: 10.26434/chemrxiv-2025-3mng1
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• Challenges in Transferable Prediction of Solvation Free Energy: A Comparative Analysis of Molecular Representations and Machine Learning Methods
  2025 DOI: 10.21203/rs.3.rs-6727155/v1
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• IceCoder: Identification of Ice Phases in Molecular Simulation Using Variational Autoencoder
  Journal of Chemical Theory and Computation 2025 DOI: 10.1021/acs.jctc.4c01298
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• Efficient light harvesting in self-assembled organic luminescent nanotubes
  Chemical Science 2023 DOI: 10.1039/D3SC00375B
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• Dimer-parity-dependent odd-even effects in photoinduced transitions to cholesteric and twist grain boundary smectic- <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msup><mml:mrow><mml:mi>C</mml:mi></mml:mrow><mml:mo>*</mml:mo></mml:msup></…
  Physical Review E 2022 DOI: 10.1103/physreve.106.044702
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