List of works - Alain C. Vaucher

Accelerating Wave Function Convergence in Interactive Quantum Chemical Reactivity Studies ⬇️

scientific article published on 3 February 2016

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

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

Exploration of Reaction Pathways and Chemical Transformation Networks

scientific article published on 13 November 2018

GuacaMol: Benchmarking Models for de Novo Molecular Design

scientific article published on 19 March 2019

Inferring Experimental Procedures from Text-Based Representations of Chemical Reactions

Inferring experimental procedures from text-based representations of chemical reactions

scholarly article

Integrated Reaction Path Processing from Sampled Structure Sequences

scientific article published on 8 March 2018

Interactive chemical reactivity exploration. ⬇️

scientific article published on 9 September 2014

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

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

Minimum Energy Paths and Transition States by Curve Optimization

scientific article published on 12 April 2018

Molecular Propensity as a Driver for Explorative Reactivity Studies ⬇️

scientific article published on 22 July 2016

One Bronze Medal for Switzerland at the 48th International Chemistry Olympiad in Tbilisi, Georgia

scientific article published in December 2016

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

Real-time feedback from iterative electronic structure calculations ⬇️

scientific article published on 17 December 2015

Semiempirical molecular orbital models based on the neglect of diatomic differential overlap approximation

Steering Orbital Optimization out of Local Minima and Saddle Points Toward Lower Energy ⬇️

scientific article published on 16 February 2017

Training Neural Nets To Learn Reactive Potential Energy Surfaces Using Interactive Quantum Chemistry in Virtual Reality

scientific article published on 18 April 2019

Two Bronze Medals for Switzerland at the 44 th International Chemistry Olympiad Held in Washington DC, USA

Two Bronze Medals for Switzerland at the 46th International Chemistry Olympiad in Hanoi, Vietnam

scientific article published in January 2015

Two Bronze Medals for Switzerland at the 46th International Chemistry Olympiad in Hanoi, Vietnam

scientific article published in February 2015

Two bronze medals for Switzerland at the 43rd International Chemistry Olympiad in Ankara, Turkey.

scientific article

List of works by Alain C. Vaucher

Accelerating Wave Function Convergence in Interactive Quantum Chemical Reactivity Studies ⬇️

Automated Extraction of Chemical Synthesis Actions from Experimental Procedures

Automated extraction of chemical synthesis actions from experimental procedures

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

Exploration of Reaction Pathways and Chemical Transformation Networks

GuacaMol: Benchmarking Models for de Novo Molecular Design

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

Integrated Reaction Path Processing from Sampled Structure Sequences

Interactive chemical reactivity exploration. ⬇️

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

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

Minimum Energy Paths and Transition States by Curve Optimization

Molecular Propensity as a Driver for Explorative Reactivity Studies ⬇️

One Bronze Medal for Switzerland at the 48th International Chemistry Olympiad in Tbilisi, Georgia

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

Real-time feedback from iterative electronic structure calculations ⬇️

Semiempirical molecular orbital models based on the neglect of diatomic differential overlap approximation

Steering Orbital Optimization out of Local Minima and Saddle Points Toward Lower Energy ⬇️

Training Neural Nets To Learn Reactive Potential Energy Surfaces Using Interactive Quantum Chemistry in Virtual Reality

Two Bronze Medals for Switzerland at the 44 th International Chemistry Olympiad Held in Washington DC, USA

Two Bronze Medals for Switzerland at the 46th International Chemistry Olympiad in Hanoi, Vietnam

Two Bronze Medals for Switzerland at the 46th International Chemistry Olympiad in Hanoi, Vietnam

Two bronze medals for Switzerland at the 43rd International Chemistry Olympiad in Ankara, Turkey.