ICLR 2022 Workshop MLDD Submissions

Learning multi-scale functional representations of proteins from single-cell microscopy data
Anastasia Razdaibiedina, Alexander Brechalov
- Published: 05 Apr 2022, Last Modified: 05 May 2023
- MLDD Poster
- Readers: Everyone
Auto-regressive WaveNet Variational Autoencoders for Alignment-free Generative Protein Design and Fitness Prediction
Niksa Praljak, Andrew Ferguson
- Published: 05 Apr 2022, Last Modified: 05 May 2023
- MLDD Poster
- Readers: Everyone
Variational Interpretable Deep Canonical Correlation Analysis
Lin Qiu, Vernon M. Chinchilli, Lin Lin
- Published: 05 Apr 2022, Last Modified: 05 May 2023
- MLDD Poster
- Readers: Everyone
Graph Anisotropic Diffusion for Molecules
Ahmed A. A. Elhag, Gabriele Corso, Hannes Stärk, Michael M. Bronstein
- Published: 05 Apr 2022, Last Modified: 05 May 2023
- MLDD Poster
- Readers: Everyone
SystemMatch: optimizing preclinical drug models to human clinical outcomes via generative latent-space matching
Scott Gigante, Varsha G. Raghavan, Amanda M Robinson, Robert A. Barton, Adeeb H. Rahman, Drausin F. Wulsin, Jacques Banchereau, Noam Solomon, Luis F. Voloch, Fabian J Theis
- Published: 05 Apr 2022, Last Modified: 05 May 2023
- MLDD Oral
- Readers: Everyone
Evaluating Generalization in GFlowNets for Molecule Design
Andrei Cristian Nica, Moksh Jain, Emmanuel Bengio, Cheng-Hao Liu, Maksym Korablyov, Michael M. Bronstein, Yoshua Bengio
- Published: 05 Apr 2022, Last Modified: 05 May 2023
- MLDD Poster
- Readers: Everyone
Data-Driven Optimization for Protein Design: Workflows, Algorithms and Metrics
Sathvik Kolli, Amy X. Lu, Xinyang Geng, Aviral Kumar, Sergey Levine
- Published: 05 Apr 2022, Last Modified: 05 May 2023
- MLDD Poster
- Readers: Everyone
Fragment-based ligand generation guided by geometric deep learning on protein-ligand structures
Alexander S Powers, Helen H. Yu, Patricia Adriana Suriana, Ron O. Dror
- Published: 05 Apr 2022, Last Modified: 05 May 2023
- MLDD Poster
- Readers: Everyone
Decoding Surface Fingerprints for Protein-Ligand Interactions
Ilia Igashov, Arian Rokkum Jamasb, Ahmed Sadek, Freyr Sverrisson, Arne Schneuing, Tom Blundell, Pietro Lio, Michael M. Bronstein, Bruno Correia
- Published: 05 Apr 2022, Last Modified: 05 May 2023
- MLDD Poster
- Readers: Everyone
Torsional Diffusion for Molecular Conformer Generation
Bowen Jing, Gabriele Corso, Regina Barzilay, Tommi S. Jaakkola
- Published: 05 Apr 2022, Last Modified: 12 Mar 2024
- MLDD Poster
- Readers: Everyone
Machine Learning to Hunt for Phage Proteins to Catch Klebsiella
George Wright, Fayyaz ul Amir Afsar Minhas, Slawomir Michniewski, Eleanor Jameson
- Published: 05 Apr 2022, Last Modified: 05 May 2023
- MLDD Poster
- Readers: Everyone
Physics-informed deep neural network for rigid-body protein docking
Freyr Sverrisson, Jean Feydy, Joshua Southern, Michael M. Bronstein, Bruno Correia
- Published: 05 Apr 2022, Last Modified: 05 May 2023
- MLDD Oral
- Readers: Everyone
High-Content Similarity-Based Virtual Screening Using a Distance Aware Transformer Model
Manuel Sebastian Sellner, Amr H Mahmoud, Markus Alexander Lill
- Published: 05 Apr 2022, Last Modified: 05 May 2023
- MLDD Poster
- Readers: Everyone
De novo design of protein target specific scaffold-based Inhibitors via Reinforcement Learning
Andrew D. McNaughton, Carter Knutson, Mridula Bontha, Jenna A. Pope, Neeraj Kumar
- Published: 05 Apr 2022, Last Modified: 05 May 2023
- MLDD Poster
- Readers: Everyone
Partial Product Aware Machine Learning on DNA-Encoded Libraries
Polina Binder, Meghan Lawler, LaShadric Grady, Neil Carlson, Svetlana Belyanskaya, Joe Franklin, Nicolas Tilmans, Henri Palacci
- Published: 05 Apr 2022, Last Modified: 05 May 2023
- MLDD Poster
- Readers: Everyone
DebiasedDTA: Model Debiasing to Boost Drug-Target Affinity Prediction
Rıza Özçelik, Alperen Bağ, Berk Atıl, Arzucan Özgür, Elif Ozkirimli
- Published: 05 Apr 2022, Last Modified: 05 May 2023
- MLDD Poster
- Readers: Everyone
Improving the assessment of deep learning models in the context of drug-target interaction prediction
Mirko Torrisi, Antonio De la Vega de Leon, Guillermo Climent, Remco Loos, Alejandro Panjkovich
- Published: 05 Apr 2022, Last Modified: 05 May 2023
- MLDD Poster
- Readers: Everyone
Deep Learning Model for Flexible and Efficient Protein-Ligand Docking
Matthew Masters, Amr H Mahmoud, Yao Wei, Markus Alexander Lill
- Published: 05 Apr 2022, Last Modified: 05 May 2023
- MLDD Poster
- Readers: Everyone
Predicting single-cell perturbation responses for unseen drugs
Leon Hetzel, Simon Boehm, Niki Kilbertus, Stephan Günnemann, Mohammad Lotfollahi, Fabian J Theis
- Published: 05 Apr 2022, Last Modified: 12 Mar 2024
- MLDD Oral
- Readers: Everyone
Contrastive learning of image- and structure-based representations in drug discovery
Ana Sanchez-Fernandez, Elisabeth Rumetshofer, Sepp Hochreiter, Günter Klambauer
- Published: 05 Apr 2022, Last Modified: 05 May 2023
- MLDD Poster
- Readers: Everyone
The Rosenbluth sampling Calculation of Hydrophobic-Polar Model
Marcin Józef Wierzbinski, Alessandro Crimi
- Published: 05 Apr 2022, Last Modified: 05 May 2023
- MLDD Poster
- Readers: Everyone
GRPE: Relative Positional Encoding for Graph Transformer
Wonpyo Park, Woong-Gi Chang, Donggeon Lee, Juntae Kim, seung-won hwang
- Published: 05 Apr 2022, Last Modified: 05 May 2023
- MLDD Oral
- Readers: Everyone
Multi-Segment Preserving Sampling for Deep Manifold Sampler
Dan Berenberg, Jae Hyeon Lee, Simon Kelow, Ji Won Park, Andrew Watkins, Richard Bonneau, Vladimir Gligorijevic, Stephen Ra, Kyunghyun Cho
- Published: 05 Apr 2022, Last Modified: 05 May 2023
- MLDD Oral
- Readers: Everyone
MetaDTA: Meta-learning-based drug-target binding affinity prediction
Eunjoo Lee, Jiho Yoo, Huisun Lee, Seunghoon Hong
- Published: 05 Apr 2022, Last Modified: 05 May 2023
- MLDD Poster
- Readers: Everyone
An evaluation framework for the objective functions of de novo drug design benchmarks
Austin Tripp, Wenlin Chen, José Miguel Hernández-Lobato
- Published: 05 Apr 2022, Last Modified: 05 May 2023
- MLDD Poster
- Readers: Everyone