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Chemistry

Working Paper

DiffractGPT: Atomic Structure Determination from X-ray Diffraction Patterns using Generative Pre-trained Transformer

Kamal Choudhary

Version 1 posted 21 November 2024

1,911

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Chemistry

Working Paper

Classification of Coffee and Wine with a Microwave Resonator and Deep Learning Machine Technique

Hyo Bong Hong, Jae-Chan Jeong, Hans Joachim Krause

Version 1 posted 12 June 2020

383

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Computer Science

Presentation

Cognitive and computational building blocks for more human-like language in machines

Joshua B. Tenenbaum

Version 1 posted 10 December 2020

427

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Chemistry

Working Paper

On the Fly Determination of the Substrate Activation in Hydrolases Using a Neural Network

Maria Khrenova, Alexandra Krivitskaya, Alexander Nemukhin

Version 1 posted 24 August 2022

159

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Chemistry

Working Paper

Development of Novel Methods for QSAR Modeling by Machine Learning Repeatedly: A Case Study on Drug Distribution to Each Tissue

Koichi Handa, Saki Yoshimura, Michiharu Kageyama, Takeshi Iijima

Version 2 posted 04 April 2024

339

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Chemistry

Working Paper

LSM1-MS2: A Foundation Model for MS/MS, Encompassing Chemical Property Predictions, Search and de novo Generation

Gabriel Asher, Mimoun Cadosh Delmar, Jennifer M. Campbell, Jack Geremia, Timothy Kassis

Version 3 posted 06 June 2024

1,287

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Chemistry

Working Paper

Surprising new dynamics phenomena in Diels–Alder reaction of C60 uncovered with AI

Yi-Fan Hou, Quanhao Zhang, Pavlo O. Dral

Version 3 posted 20 June 2024

460

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Chemistry

Working Paper

Levenshtein Augmentation Improves Performance of SMILES Based Deep-Learning Synthesis Prediction

Dean Sumner, Jiazhen He, Amol Thakkar, Ola Engkvist, Esben Jannik Bjerrum

Version 2 posted 06 July 2020

1,055

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2

Citations

Chemistry

Working Paper

Learning Protein-Ligand Binding Affinity with Atomic Environment Vectors

Rocco Meli, Andrew Anighoro, Mike Bodkin, Garrett Morris, Philip Biggin

Version 1 posted 22 December 2020

862

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2

Citations

Chemistry

Working Paper

Artificial Intelligence-Enhanced Quantum Chemical Method with Broad Applicability

Peikun Zheng, Roman Zubatyuk, Wei Wu, Olexandr Isayev, Pavlo O. Dral

Version 1 posted 23 July 2021

731

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39 results in AI in Keywords: AI

DiffractGPT: Atomic Structure Determination from X-ray Diffraction Patterns using Generative Pre-trained Transformer

Classification of Coffee and Wine with a Microwave Resonator and Deep Learning Machine Technique

Cognitive and computational building blocks for more human-like language in machines

On the Fly Determination of the Substrate Activation in Hydrolases Using a Neural Network

Development of Novel Methods for QSAR Modeling by Machine Learning Repeatedly: A Case Study on Drug Distribution to Each Tissue

LSM1-MS2: A Foundation Model for MS/MS, Encompassing Chemical Property Predictions, Search and de novo Generation

Surprising new dynamics phenomena in Diels–Alder reaction of C60 uncovered with AI

Levenshtein Augmentation Improves Performance of SMILES Based Deep-Learning Synthesis Prediction

Learning Protein-Ligand Binding Affinity with Atomic Environment Vectors

Artificial Intelligence-Enhanced Quantum Chemical Method with Broad Applicability

39 results in Keywords: AI