ICLR 2023 Workshop MLDD Submissions

MoDTI: Modular Framework For Evaluating Inductive Biases in DTI Modeling
Roy Henha Eyono, Prudencio Tossou, Cas Wognum, Emmanuel Noutahi
- Published: 06 Mar 2023, Last Modified: 05 May 2023
- ICLR 2023 - MLDD Poster
- Readers: Everyone
IMPROVING PROTEIN-PEPTIDE INTERFACE PREDIC- TIONS IN THE LOW DATA REGIME
Justin Diamond, Markus Alexander Lill
- Published: 06 Mar 2023, Last Modified: 05 May 2023
- ICLR 2023 - MLDD Poster
- Readers: Everyone
Evaluating Prompt Tuning for Conditional Protein Sequence Generation
Andrea Nathansen, Kevin Klein, Bernhard Y Renard, Melania Nowicka, Jakub M Bartoszewicz
- Published: 06 Mar 2023, Last Modified: 05 May 2023
- ICLR 2023 - MLDD Poster
- Readers: Everyone
MiDi: Mixed Graph and 3D Denoising Diffusion for Molecule Generation
Clement Vignac, Nagham Osman, Laura Toni, Pascal Frossard
- Published: 06 Mar 2023, Last Modified: 21 Apr 2024
- ICLR 2023 - MLDD Poster
- Readers: Everyone
Uni-Fold MuSSe: De Novo Protein Complex Prediction with Protein Language Models
Jinhua Zhu, Zhenyu He, Ziyao Li, Guolin Ke, Linfeng Zhang
- Published: 06 Mar 2023, Last Modified: 05 May 2023
- ICLR 2023 - MLDD Poster
- Readers: Everyone
Probing Graph Representations
Mohammad Sadegh Akhondzadeh, Vijay Lingam, Aleksandar Bojchevski
- Published: 06 Mar 2023, Last Modified: 21 Apr 2024
- ICLR 2023 - MLDD Poster
- Readers: Everyone
A Multi-Omics Visible Deep Network for Drug Activity Prediction
Luigi Ferraro, Giovanni Scala, Luigi Cerulo, Emanuele Carosati, Michele Ceccarelli
- Published: 06 Mar 2023, Last Modified: 05 May 2023
- ICLR 2023 - MLDD Poster
- Readers: Everyone
Flexible Small-Molecule Design and Optimization with Equivariant Diffusion Models
Charles Harris, Kieran Didi, Arne Schneuing, Yuanqi Du, Arian Rokkum Jamasb, Michael M. Bronstein, Bruno Correia, Pietro Lio, Tom Leon Blundell
- Published: 06 Mar 2023, Last Modified: 05 May 2023
- ICLR 2023 - MLDD Poster
- Readers: Everyone
Do deep learning models really outperform traditional approaches in molecular docking?
Yuejiang Yu, Shuqi Lu, Zhifeng Gao, Hang Zheng, Guolin Ke
- Published: 06 Mar 2023, Last Modified: 05 May 2023
- ICLR 2023 - MLDD Oral
- Readers: Everyone
HiGeN: HIERARCHICAL MULTI-RESOLUTION GRAPH GENERATIVE NETWORK
Mahdi Karami, Jun Luo
- Published: 06 Mar 2023, Last Modified: 05 May 2023
- ICLR 2023 - MLDD Poster
- Readers: Everyone
Differentiable Multi-Target Causal Bayesian Experimental Design
Panagiotis Tigas, Yashas Annadani, Desi R. Ivanova, Andrew Jesson, Yarin Gal, Adam Foster, Stefan Bauer
- Published: 06 Mar 2023, Last Modified: 21 Apr 2024
- ICLR 2023 - MLDD Oral
- Readers: Everyone
Generating Multi-Step Chemical Reaction Pathways with Black-Box Optimization
Danny Reidenbach, Connor W. Coley, Kevin Yang
- Published: 06 Mar 2023, Last Modified: 05 May 2023
- ICLR 2023 - MLDD Poster
- Readers: Everyone
Towards antigenic peptide discovery with better MHC-I binding prediction and improved benchmark methodology
Stanisław Giziński, Grzegorz Preibisch, Piotr Kucharski, Michał Tyrolski, Michał Rembalski, Piotr Grzegorczyk, Anna Gambin
- Published: 06 Mar 2023, Last Modified: 05 May 2023
- ICLR 2023 - MLDD Poster
- Readers: Everyone
PF-ABGen: A Reliable and Efficient Antibody Generator via Poisson Flow
Chutian Huang, Zijing Liu, Shengyuan Bai, Linwei Zhang, Chencheng Xu, ZHE WANG, Yang Xiang, Yuanpeng Xiong
- Published: 06 Mar 2023, Last Modified: 05 May 2023
- ICLR 2023 - MLDD Poster
- Readers: Everyone
DiffDock-PP: Rigid Protein-Protein Docking with Diffusion Models
Mohamed Amine Ketata, Cedrik Laue, Ruslan Mammadov, Hannes Stark, Menghua Wu, Gabriele Corso, Céline Marquet, Regina Barzilay, Tommi S. Jaakkola
- Published: 06 Mar 2023, Last Modified: 21 Apr 2024
- ICLR 2023 - MLDD Poster
- Readers: Everyone
PocketNet: Ligand-Guided Pocket Prediction for Blind Docking
Matthew Masters, Amr H Mahmoud, Markus Alexander Lill
- Published: 06 Mar 2023, Last Modified: 05 May 2023
- ICLR 2023 - MLDD Poster
- Readers: Everyone
Molecular Fragment-based Diffusion Model for Drug Discovery
Daniel Levy, Jarrid Rector-Brooks
- Published: 06 Mar 2023, Last Modified: 05 May 2023
- ICLR 2023 - MLDD Poster
- Readers: Everyone
Accurate Free Energy Estimations of Molecular Systems Via Flow-based Targeted Free Energy Perturbation
Soo Jung Lee, Amr H Mahmoud, Markus Alexander Lill
- Published: 06 Mar 2023, Last Modified: 05 May 2023
- ICLR 2023 - MLDD Poster
- Readers: Everyone
LEP-AD: Language Embeddings of Proteins and Attention to Drugs predicts drug target interactions
Anuj Daga, Sumeer Ahmad Khan, David Gomez Cabrero, Robert Hoehndorf, Narsis A. Kiani, Jesper Tegnér
- Published: 06 Mar 2023, Last Modified: 02 Oct 2023
- ICLR 2023 - MLDD Poster
- Readers: Everyone
EigenFold: Generative Protein Structure Prediction with Diffusion Models
Bowen Jing, Ezra Erives, Peter Pao-Huang, Gabriele Corso, Bonnie Berger, Tommi S. Jaakkola
- Published: 06 Mar 2023, Last Modified: 21 Apr 2024
- ICLR 2023 - MLDD Poster
- Readers: Everyone
Holographic-(V)AE: an end-to-end SO(3)-Equivariant (Variational) Autoencoder in Fourier Space
Gian Marco Visani, Michael Neal Pun, Arman Angaji, Armita Nourmohammad
- Published: 06 Mar 2023, Last Modified: 05 May 2023
- ICLR 2023 - MLDD Oral
- Readers: Everyone
Domain-aware representation of small molecules for explainable property prediction models
Sarveswara Rao Vangala, Sowmya Ramaswamy Krishnan, Navneet Bung, Rajgopal Srinivasan, Arijit Roy
- Published: 06 Mar 2023, Last Modified: 05 May 2023
- ICLR 2023 - MLDD Poster
- Readers: Everyone
Do Deep Learning Methods Really Perform Better in Molecular Conformation Generation?
Gengmo Zhou, Zhifeng Gao, Zhewei Wei, Hang Zheng, Guolin Ke
- Published: 06 Mar 2023, Last Modified: 21 Apr 2024
- ICLR 2023 - MLDD Oral
- Readers: Everyone
Exploring Chemical Space with Score-based Out-of-distribution Generation
Seul Lee, Jaehyeong Jo, Sung Ju Hwang
- Published: 06 Mar 2023, Last Modified: 21 Apr 2024
- ICLR 2023 - MLDD Oral
- Readers: Everyone
LEA: Latent Eigenvalue Analysis in application to high-throughput phenotypic drug screening
Jiqing Wu, Viktor Koelzer
- Published: 06 Mar 2023, Last Modified: 05 May 2023
- ICLR 2023 - MLDD Poster
- Readers: Everyone