List of works - Philippe Schwaller

"Found in Translation": predicting outcomes of complex organic chemistry reactions using neural sequence-to-sequence models

scientific article published on 22 June 2018

14 examples of how LLMs can transform materials science and chemistry: a reflection on a large language model hackathon

scientific article published in January 2023

Automated Extraction of Chemical Synthesis Actions from Experimental Procedures

Automated extraction of chemical synthesis actions from experimental procedures

scientific article published on 17 July 2020

Balancing computational chemistry's potential with its environmental impact

scientific article published in January 2024

Carbohydrate Transformer: Predicting Regio- and Stereoselective Reactions Using Transfer Learning

scientific article

Completion of Partial Reaction Equations

scholarly article published 24 November 2020

Data augmentation strategies to improve reaction yield predictions and estimate uncertainty

Data-Driven Chemical Reaction Classification, Fingerprinting and Clustering using Attention-Based Neural Networks

scientific article

Data-Driven Learning Systems for Chemical Reaction Prediction: An Analysis of Recent Approaches

scientific article

Data-driven Chemical Reaction Prediction and Retrosynthesis

scientific article published on 01 December 2019

Exploring chemical space using natural language processing methodologies for drug discovery

scientific article published on 03 February 2020

Extraction of organic chemistry grammar from unsupervised learning of chemical reactions

Inferring Experimental Procedures from Text-Based Representations of Chemical Reactions

Inferring experimental procedures from text-based representations of chemical reactions

scholarly article

Insights into photovoltaic properties of ternary organic solar cells from phase diagrams

Mapping the Space of Chemical Reactions using Attention-Based Neural Networks

Mapping the space of chemical reactions using attention-based neural networks

Molecular Transformer – A Model for Uncertainty-Calibrated Chemical Reaction Prediction

Molecular Transformer: A Model for Uncertainty-Calibrated Chemical Reaction Prediction

scientific article published on 30 August 2019

Predicting Enzymatic Reactions with a Molecular Transformer

Predicting Retrosynthetic Pathways Using a Combined Linguistic Model and Hyper-Graph Exploration Strategy

scientific article

Predicting enzymatic reactions with a molecular transformer

Predicting retrosynthetic pathways using transformer-based models and a hyper-graph exploration strategy

scientific article

Prediction of Chemical Reaction Yields using Deep Learning

scholarly article published 5 August 2020

Prediction of Chemical Reaction Yields using Deep Learning

scientific article

Prediction of Chemical Reaction Yields using Deep Learning

scholarly article published 12 October 2020

Prediction of chemical reaction yields using deep learning

scholarly article by Philippe Schwaller et al published 1 March 2021 in Machine Learning Science and Technology

Reaction classification and yield prediction using the differential reaction fingerprint DRFP

scientific article published in January 2022

Transfer learning enables the molecular transformer to predict regio- and stereoselective reactions on carbohydrates

scientific article published on 25 September 2020

List of works by Philippe Schwaller

"Found in Translation": predicting outcomes of complex organic chemistry reactions using neural sequence-to-sequence models

14 examples of how LLMs can transform materials science and chemistry: a reflection on a large language model hackathon

Automated Extraction of Chemical Synthesis Actions from Experimental Procedures

Automated extraction of chemical synthesis actions from experimental procedures

Balancing computational chemistry's potential with its environmental impact

Carbohydrate Transformer: Predicting Regio- and Stereoselective Reactions Using Transfer Learning

Carbohydrate Transformer: Predicting Regio- and Stereoselective Reactions Using Transfer Learning

Completion of Partial Reaction Equations

Data augmentation strategies to improve reaction yield predictions and estimate uncertainty

Data-Driven Chemical Reaction Classification, Fingerprinting and Clustering using Attention-Based Neural Networks

Data-Driven Chemical Reaction Classification, Fingerprinting and Clustering using Attention-Based Neural Networks

Data-Driven Learning Systems for Chemical Reaction Prediction: An Analysis of Recent Approaches

Data-driven Chemical Reaction Prediction and Retrosynthesis

Exploring chemical space using natural language processing methodologies for drug discovery

Extraction of organic chemistry grammar from unsupervised learning of chemical reactions

Inferring Experimental Procedures from Text-Based Representations of Chemical Reactions

Inferring Experimental Procedures from Text-Based Representations of Chemical Reactions

Inferring experimental procedures from text-based representations of chemical reactions

Insights into photovoltaic properties of ternary organic solar cells from phase diagrams

Mapping the Space of Chemical Reactions using Attention-Based Neural Networks

Mapping the space of chemical reactions using attention-based neural networks

Molecular Transformer – A Model for Uncertainty-Calibrated Chemical Reaction Prediction

Molecular Transformer: A Model for Uncertainty-Calibrated Chemical Reaction Prediction

Predicting Enzymatic Reactions with a Molecular Transformer

Predicting Enzymatic Reactions with a Molecular Transformer

Predicting Enzymatic Reactions with a Molecular Transformer

Predicting Retrosynthetic Pathways Using a Combined Linguistic Model and Hyper-Graph Exploration Strategy

Predicting Retrosynthetic Pathways Using a Combined Linguistic Model and Hyper-Graph Exploration Strategy

Predicting enzymatic reactions with a molecular transformer

Predicting retrosynthetic pathways using transformer-based models and a hyper-graph exploration strategy

Prediction of Chemical Reaction Yields using Deep Learning

Prediction of Chemical Reaction Yields using Deep Learning

Prediction of Chemical Reaction Yields using Deep Learning

Prediction of chemical reaction yields using deep learning

Reaction classification and yield prediction using the differential reaction fingerprint DRFP

Transfer learning enables the molecular transformer to predict regio- and stereoselective reactions on carbohydrates

Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds.

Unassisted Noise-Reduction of Chemical Reactions Data Sets

Unassisted Noise-Reduction of Chemical Reactions Data Sets

Unassisted Noise-Reduction of Chemical Reactions Data Sets

Unassisted noise reduction of chemical reaction datasets

Unsupervised Attention-Guided Atom-Mapping

Unsupervised Attention-Guided Atom-Mapping