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8 results in Keywords: De novo molecule generation

Analytical Chemistry

Working Paper

On Failure Modes of Molecule Generators and Optimizers

Philipp Renz, Dries Van Rompaey, Jörg Kurt Wegner, Sepp Hochreiter, Günter Klambauer

Version 1 posted 30 April 2020

1,275

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Theoretical and Computational Chemistry

Working Paper

De Novo Creation of a Naked-Eye-Detectable Fluorescent Molecule Based on Quantum-Chemical Computation and Machine Learning

Masato Sumita, Kei Terayama, Naoya Suzuki, Shinsuke Ishihara, Ryo Tamura, Mandeep K. Chahal, Daniel T. Payne, Kazuki Yoshizoe, Koji Tsuda

Version 1 posted 26 March 2021

1,346

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Biological and Medicinal Chemistry

Working Paper

PromptSMILES: Prompting for scaffold decoration and fragment linking in chemical language models

Morgan Thomas, Mazen Ahmad, Gary Tresadern, Gianni de Fabritiis

Version 1 posted 06 March 2024

724

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Theoretical and Computational Chemistry

Working Paper

ChemTSv2: Democratizing Functional Molecular Design Using de novo Molecule Generator

Shoichi Ishida, Tanuj Aasawat, Masato Sumita, Michio Katouda, Tatsuya Yoshizawa, Kazuki Yoshizoe, Koji Tsuda, Kei Terayama

Version 2 posted 03 February 2023

664

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Theoretical and Computational Chemistry

Working Paper

NMR-TS: De Novo Molecule Identification from NMR Spectra

Jinzhe Zhang, Kei Terayama, Masato Sumita, Kazuki Yoshizoe, Kengo Ito, Jun Kikuchi, Koji Tsuda

Version 1 posted 03 April 2020

947

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Theoretical and Computational Chemistry

Working Paper

Generative Pre-Training from Molecules

Sanjar Adilov

Version 1 posted 16 September 2021

1,365

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Theoretical and Computational Chemistry

Working Paper

Augmented Hill-Climb increases reinforcement learning efficiency for language-based de novo molecule generation

Morgan Thomas, Noel M. O'Boyle, Andreas Bender, Chris de Graaf

Version 1 posted 15 April 2022

523

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Biological and Medicinal Chemistry

Working Paper

Conditional 𝛽-VAE for De Novo Molecular Generation

Ryan Richards, Austen Groener

Version 1 posted 02 May 2022

1,311

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8 results in De novo molecule generation in Keywords: De novo molecule generation

On Failure Modes of Molecule Generators and Optimizers

De Novo Creation of a Naked-Eye-Detectable Fluorescent Molecule Based on Quantum-Chemical Computation and Machine Learning

PromptSMILES: Prompting for scaffold decoration and fragment linking in chemical language models

ChemTSv2: Democratizing Functional Molecular Design Using de novo Molecule Generator

NMR-TS: De Novo Molecule Identification from NMR Spectra

Generative Pre-Training from Molecules

Augmented Hill-Climb increases reinforcement learning efficiency for language-based de novo molecule generation

Conditional 𝛽-VAE for De Novo Molecular Generation

8 results in Keywords: De novo molecule generation