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06/09/2023
14 Examples of How LLMs Can Transform Materials Science and Chemistry: A Reflection on a Large Language Model Hackathon
Chemistry and materials science are complex. Recently, there have been g...
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04/11/2023
ChemCrow: Augmenting large-language models with chemistry tools
Large-language models (LLMs) have recently shown strong performance in t...
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03/31/2022
SELFIES and the future of molecular string representations
Artificial intelligence (AI) and machine learning (ML) are expanding in ...
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05/06/2021
Dataset Bias in the Natural Sciences: A Case Study in Chemical Reaction Prediction and Synthesis Design
Datasets in the Natural Sciences are often curated with the goal of aidi...
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02/02/2021
Unassisted Noise Reduction of Chemical Reaction Data Sets
Existing deep learning models applied to reaction prediction in organic ...
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12/09/2020
Mapping the Space of Chemical Reactions Using Attention-Based Neural Networks
Organic reactions are usually assigned to classes containing reactions w...
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02/10/2020
Exploring Chemical Space using Natural Language Processing Methodologies for Drug Discovery
Text-based representations of chemicals and proteins can be thought of a...
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10/17/2019
Predicting retrosynthetic pathways using a combined linguistic model and hyper-graph exploration strategy
We present an extension of our Molecular Transformer architecture combin...
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11/06/2018
Molecular Transformer for Chemical Reaction Prediction and Uncertainty Estimation
Organic synthesis is one of the key stumbling blocks in medicinal chemis...
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11/13/2017