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Workshop
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Fri 14:50
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Machine learning force field ranking of candidate solid electrolyte interphase structures in Li-ion batteries
James Stevenson
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Workshop
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BoChemian: Large Language Model Embeddings for Bayesian Optimization of Chemical Reactions
Bojana Rankovic · Philippe Schwaller
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Workshop
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TS-DiffuGen: An equivariant diffusion model for reaction transition state conformation generation
Sacha Raffaud · Jeff Guo · Philippe Schwaller
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Workshop
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Automatic Generation of Mechanistic Pathways of Organic Reactions with Dual Templates
SHU-AN CHEN · Ramil Babazade · Yousung Jung
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Workshop
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RetroBridge: Modeling Retrosynthesis with Markov Bridges
Ilia Igashov · Arne Schneuing · Marwin Segler · Michael Bronstein · Bruno Correia
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Workshop
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ORDerly: Datasets and benchmarks for chemical reaction data
Daniel Wigh · Daniel Wigh · Joe Arrowsmith · Joe Arrowsmith · Alexander Pomberger · Kobi Felton · Kobi Felton · Alexei Lapkin · Alexei Lapkin
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Workshop
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Speeding up astrochemical reaction networks with autoencoders and neural ODEs
Tobias Buck · Immanuel Felix Sulzer
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Workshop
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Holistic chemical evaluation reveals pitfalls in reaction prediction models
Victor Sabanza Gil · Andres M Bran · Malte Franke · Jeremy Luterbacher · Philippe Schwaller
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Poster
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Tue 15:15
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Computing a human-like reaction time metric from stable recurrent vision models
Lore Goetschalckx · Lakshmi Narasimhan Govindarajan · Alekh Karkada Ashok · Aarit Ahuja · David Sheinberg · Thomas Serre
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Poster
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Wed 8:45
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Dynamic Tensor Decomposition via Neural Diffusion-Reaction Processes
Zheng Wang · Shikai Fang · Shibo Li · Shandian Zhe
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