1 code implementation • 30 Oct 2023 • Krzysztof Maziarz, Austin Tripp, Guoqing Liu, Megan Stanley, Shufang Xie, Piotr Gaiński, Philipp Seidl, Marwin Segler
The planning of how to synthesize molecules, also known as retrosynthesis, has been a growing focus of the machine learning and chemistry communities in recent years.
1 code implementation • 24 Apr 2023 • Johannes Schimunek, Philipp Seidl, Lukas Friedrich, Daniel Kuhn, Friedrich Rippmann, Sepp Hochreiter, Günter Klambauer
Our novel concept for molecule representation enrichment is to associate molecules from both the support set and the query set with a large set of reference (context) molecules through a Modern Hopfield Network.
1 code implementation • 6 Mar 2023 • Philipp Seidl, Andreu Vall, Sepp Hochreiter, Günter Klambauer
Activity and property prediction models are the central workhorses in drug discovery and materials sciences, but currently they have to be trained or fine-tuned for new tasks.
no code implementations • 26 Apr 2022 • Alexander Brunhuemer, Lukas Larcher, Philipp Seidl, Sascha Desmettre, Johannes Kofler, Gerhard Larcher
In this working paper we present our current progress in the training of machine learning models to execute short option strategies on the S&P500.
1 code implementation • Journal of Chemical Information and Modeling 2022 • Philipp Seidl, Philipp Renz, Natalia Dyubankova, Paulo Neves, Jonas Verhoeven, Jörg K. Wegner, Marwin Segler, Sepp Hochreiter, and Günter Klambauer
Finding synthesis routes for molecules of interest is essential in the discovery of new drugs and materials.
Ranked #12 on Single-step retrosynthesis on USPTO-50k
1 code implementation • 7 Apr 2021 • Philipp Seidl, Philipp Renz, Natalia Dyubankova, Paulo Neves, Jonas Verhoeven, Marwin Segler, Jörg K. Wegner, Sepp Hochreiter, Günter Klambauer
Finding synthesis routes for molecules of interest is an essential step in the discovery of new drugs and materials.
2 code implementations • ICLR 2021 • Hubert Ramsauer, Bernhard Schäfl, Johannes Lehner, Philipp Seidl, Michael Widrich, Thomas Adler, Lukas Gruber, Markus Holzleitner, Milena Pavlović, Geir Kjetil Sandve, Victor Greiff, David Kreil, Michael Kopp, Günter Klambauer, Johannes Brandstetter, Sepp Hochreiter
The new update rule is equivalent to the attention mechanism used in transformers.
Immune Repertoire Classification Multiple Instance Learning +1
1 code implementation • 25 Mar 2020 • Markus Hofmarcher, Andreas Mayr, Elisabeth Rumetshofer, Peter Ruch, Philipp Renz, Johannes Schimunek, Philipp Seidl, Andreu Vall, Michael Widrich, Sepp Hochreiter, Günter Klambauer
Due to the current severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) pandemic, there is an urgent need for novel therapies and drugs.