Search

8 results in Keywords: de novo molecule generation

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

919

Downloads

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

1,319

Downloads

Citations

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

495

Downloads

Citations

Biological and Medicinal Chemistry

Working Paper

Conditional 𝛽-VAE for De Novo Molecular Generation

Ryan Richards, Austen Groener

Version 1 posted 02 May 2022

1,088

Downloads

Citations

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

595

Downloads

Citations

Theoretical and Computational Chemistry

Working Paper

Generative Pre-Training from Molecules

Sanjar Adilov

Version 1 posted 16 September 2021

1,019

Downloads

Citations

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

1,225

Downloads

Citations

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

503

Downloads

Search

Refine Search

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

NMR-TS: De Novo Molecule Identification from NMR Spectra

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

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

Conditional 𝛽-VAE for De Novo Molecular Generation

ChemTSv2: Democratizing Functional Molecular Design Using de novo Molecule Generator

Generative Pre-Training from Molecules

On Failure Modes of Molecule Generators and Optimizers

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

8 results in Keywords: de novo molecule generation