ICLR 2024 Past GenomicsGenerative models

ICLR 2024 Workshop on Generative and Experimental Perspectives for Biomolecular Design

GEM

Submission deadline
Feb 8, 2024, 04:59 UTC
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Submission portal
OpenReview
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Auto-imported from the OpenReview venue record on 2026-06-10 — please verify and enrich (topics are keyword-guessed).

Accepted papers (75)

Fetched from OpenReview (v2) on 2026-06-10.

  1. $\textit{In vitro}$ VALIDATED ANTIBODY DESIGN AGAINST MULTIPLE THERAPEUTIC ANTIGENS USING GENERATIVE INVERSE FOLDING

    Amir Pouya Shanehsazzadeh · PDF
  2. 3D Inverse Design of RNA using Deep Learning

    Christian Andrew Choe, Gina El Nesr, Ana Espeleta, Rhiju Das, Possu Huang · PDF
  3. A High-Throughput Human Display Screen to Identify Target-Specific Binder Proteins via Chimeric Antigen Receptors

    Lin Zhao, Aditya Mohan, Anoop P. Patel, Pranam Chatterjee · PDF
  4. A New Ultra-High-Throughput Assay for Measuring Protein Fitness

    Vikram Sundar, Boqiang Tu, Lindsey Guan, Kevin M. Esvelt · PDF
  5. A proteome-scale masked language model for fast protein-protein interaction prediction

    Cyril Malbranke, Anne-Florence Bitbol · PDF
  6. Accelerating the Generation of Molecular Conformations with Progressive Distillation of Equivariant Latent Diffusion Models

    Romain Lacombe, Neal Vaidya · PDF
  7. Accurate predictions of enzymatic biochemistry as an enabler for generation of de-novo sequences

    Raman Samusevich, Petr Kouba, Roman Bushuiev, Anton Bushuiev, Josef Sivic, Tomas Pluskal · PDF
  8. AceGen: A TorchRL-based toolkit for reinforcement learning in generative chemistry

    Albert Bou, Morgan Thomas, Sebastian Dittert, Carles Navarro Ramírez, Maciej Majewski, Ye Wang, Shivam Patel, Gary Tresadern, Mazen Ahmad, Vincent Moens, Woody Sherman, simone sciabola, Gianni De Fabritiis · PDF
  9. Active learning to discover pairwise genetic interactions via representation learning

    Moksh Jain, Alisandra Kaye Denton, Shawn T. Whitfield, Aniket Rajiv Didolkar, Berton Earnshaw, Jason Hartford · PDF
  10. AI-accelerated biocatalyst engineering by rapid microfluidic sequence-function mapping

    Maximilian Gantz, Simon V Mathis, Friederike E. H. Nintzel, Paul J. Zurek, Tanja Knaus, Elie S. Patel, Daniel Boros, Friedrich-Maximilian Weberling, Elliot Medcalf, Jacob Moss, Michael Herger, Tomasz S. Kaminski, Francesco G. Mutti, Pietro Lio, Florian Hollfelder · PDF
  11. Antibody Design with Constrained Bayesian Optimization

    Yimeng Zeng, Hunter Elliott, Phillip Maffettone, Peyton Greenside, Osbert Bastani, Jacob R. Gardner · PDF
  12. Antibody sequence optimization with gradient-guided discrete walk-jump sampling

    Zarif Ikram, Dianbo Liu, M Saifur Rahman · PDF
  13. CLASSIC: A platform for high throughput mapping of genetic design spaces in mammalian cells and ML guided prediction of gene circuit behavior

    Kshitij Rai, Ronan W. O'Connell, Pankaj Mehta, Ankit Patel, Caleb Jay Bashor · PDF
  14. CLIPZyme: Reaction-Conditioned Virtual Screening of Enzymes

    Peter Mikhael, Itamar Chinn, Regina Barzilay · PDF
  15. COMPUTATIONAL DESIGN OF NOVEL AMPAR AND NMDAR PEPTIDE MODULATORS.

    Khondamir Rustamov, Kamila Nebesnaya, Artyom Y. Baev · PDF
  16. Contrastive RNA Representation Learning Through Maximizing Mutual Information Between Splice Isoforms

    Philip Fradkin, Ruian Shi, Keren Isaev, Caitlin Fiona Harrigan, Quaid Morris, BO WANG, Brendan Frey, Leo J Lee · PDF
  17. Demystify the Secret Function in Protein Sequence via Conditional Diffusion Models

    Yaoyao Xu, Xuxi Chen, Tong Wang, Huan He, Tianlong Chen, Manolis Kellis · PDF
  18. Development of A Molecular Exchange Mechanism-based Biomolecular Neural Network

    Muhtasim Ishmum Khan, Moshiur Rahman, Md. Shahriar Karim · PDF
  19. DiffPaSS – Differentiable and scalable pairing of biological sequences using soft scores

    Umberto Lupo, Damiano Sgarbossa, Martina Milighetti, Anne-Florence Bitbol · PDF
  20. DiffTopo: Fold exploration using coarse grained protein topology representations

    Yangyang Miao, Bruno Correia · PDF
  21. Diffusion Generative Models for Molecule Optimization

    Xiaochuan Zha, xinyangao, Wenxue Hui, Zonghua Luo · PDF
  22. Dirichlet Flow Matching with Applications to DNA Sequence Design

    Hannes Stark, Bowen Jing, Chenyu Wang, Gabriele Corso, Bonnie Berger, Regina Barzilay, Tommi Jaakkola · PDF
  23. Diverse Hits in de Novo Molecule Design: A Diversity-based Comparison of Goal-directed Generators

    Philipp Renz, Sohvi Luukkonen, Günter Klambauer · PDF
  24. DNA-Diffusion: Leveraging Generative Models for Controlling Chromatin Accessibility and Gene Expression via Synthetic Regulatory Elements

    Simon Senan · PDF
  25. DyMol: Dynamic Many-Objective Molecular Optimization with Objective Decomposition and Progressive Optimization

    Dong-Hee Shin, Young-Han Son, Deokjoong lee, Ji-Wung Han, Tae-Eui Kam · PDF
  26. Epitope-specific antibody design using diffusion models on the latent space of ESM embeddings

    Tomer Cohen, Dina Schneidman-Duhovny · PDF
  27. Equivariant amortized inference of poses for cryo-EM

    Larissa de Ruijter, Gabriele Cesa · PDF
  28. Equivariant Pretrained Transformer for Unified Geometric Learning on Multi-Domain 3D Molecules

    Rui Jiao, Xiangzhe Kong, Ziyang Yu, Wenbing Huang, Yang Liu · PDF
  29. Evaluating predictive patterns of antigen specific B cells by single cell transcriptome and antibody repertoire sequencing

    Lena Erlach, Raphael Kuhn, Andreas Agrafiotis, Danielle Shlesinger, Alexander Yermanos, Sai T. Reddy · PDF
  30. Evolution Guided Generative Flow Networks

    Zarif Ikram, Ling Pan, Dianbo Liu · PDF
  31. Evolution-Inspired Loss Functions for Protein Representation Learning

    Chengyue Gong, Adam Klivans, James Madigan Loy, Tianlong Chen, qiang liu, Daniel Jesus Diaz · PDF
  32. EvoSBDD: Latent Evolution for Accurate and Efficient Structure-Based Drug Design

    Danny Reidenbach · PDF
  33. F$^3$low: Frame-to-Frame Coarse-grained Molecular Dynamics with SE(3) Guided Flow Matching

    Shaoning Li, Yusong Wang, Mingyu Li, Bin Shao, Nanning Zheng, Zhang Jian, Jian Tang · PDF
  34. Few-Shot prediction of the experimental functional measurements for proteins with single point mutations

    Michael Bikman, Rachel Kolodny, Margarita Osadchy · PDF
  35. Fine-tuning Pocket-conditioned 3D Molecule Generation via Reinforcement Learning

    Daeseok Lee, Yongjun Cho · PDF
  36. Fusing Neural and Physical: Augment Protein Conformation Sampling with Tractable Simulations

    Jiarui Lu, Zuobai Zhang, Bozitao Zhong, Chence Shi, Jian Tang · PDF
  37. Future-proof vaccine design with a generative model of antibody cross-reactivity

    Sarah Gurev, Noor Youssef, Hannah Rivka Pierce-Hoffman, Debora Susan Marks · PDF
  38. Generative Active Learning for the Search of Small-molecule Protein Binders

    · PDF
  39. Generative Flows on Discrete State-Spaces: Enabling Multimodal Flows with Applications to Protein Co-Design

    Andrew Campbell, Jason Yim, Regina Barzilay, Tom Rainforth, Tommi Jaakkola · PDF
  40. Generative Humanization for Therapeutic Antibodies

    Cade W Gordon, Aniruddh Raghu, Peyton Greenside, Hunter Elliott · PDF
  41. GeoDirDock: Guiding Docking Along Geodesic Paths

    Raúl Miñán, Javier Gallardo Sáenz, Alvaro Ciudad Serrano, Alexis Molina · PDF
  42. Graph-Based Forward Synthesis Prediction of Biocatalyzed Reactions

    Peter Mikhael, Itamar Chinn, Regina Barzilay · PDF
  43. Green fluorescent protein engineering with a biophysics-based protein language model

    Sam Gelman, Bryce Johnson, Chase R. Freschlin, Sameer D'Costa, Anthony Gitter, Philip Romero · PDF
  44. How to Go With the Flow: an Analysis of Flow Matching Molecular Docking Performance With Priors of Varying Information Content

    Dina A. Sharon, Yining Huang, Motolani Oyewole, Sammy Mustafa · PDF
  45. How well do generative protein models generate?

    Han Spinner, Aaron W Kollasch, Debora Susan Marks · PDF
  46. Improved motif-scaffolding with SE(3) flow matching

    Jason Yim, Andrew Campbell, Emile Mathieu, Andrew Y. K. Foong, Michael Gastegger, Jose Jimenez-Luna, Sarah Lewis, Victor Garcia Satorras, Bastiaan S. Veeling, Frank Noe, Regina Barzilay, Tommi Jaakkola · PDF
  47. Low N, High N Protein Engineering

    G J Abrahams, Carlos Outeiral, Harrison Steel, Charlotte Deane · PDF
  48. Machine learning of force fields towards molecular dynamics simulations of proteins at DFT accuracy

    Christoph Brunken, Sebastien Boyer, Mustafa Omar, Bakary N'tji Diallo, Karim Beguir, Nicolas Lopez Carranza, Oliver Bent · PDF
  49. Model-based reinforcement learning for protein backbone design

    Frederic Renard, Cyprien Courtot, Alfredo Reichlin, Oliver Bent · PDF
  50. Multi-objective generative AI for designing novel brain-targeting small molecules

    Ayush Noori, Iñaki Arango, William E. Byrd, Nada Amin · PDF
  51. On Recovering Higher-order Interactions from Protein Language Models

    Darin Tsui, Amirali Aghazadeh · PDF
  52. Ophiuchus: Scalable Modeling of Protein Structures through Hierarchical Coarse-graining SO(3)-Equivariant Autoencoders

    Allan Dos Santos Costa, Ilan Mitnikov, Mario Geiger, Manvitha Ponnapati, Tess Smidt, JOSEPH JACOBSON · PDF
  53. p-IgGen: A Paired Antibody Generative Language Model

    Oliver M. Turnbull, Dino Oglic, Charlotte Deane · PDF
  54. Pairing interacting protein sequences using masked language modeling

    Damiano Sgarbossa, Umberto Lupo, Anne-Florence Bitbol · PDF
  55. PepMLM: Target Sequence-Conditioned Generation of Peptide Binders via Masked Language Modeling

    Tianlai Chen, Sarah Pertsemlidis, Pranam Chatterjee · PDF
  56. Physics-informed geometric regularization of heterogeneous reconstructions in cryo-EM

    Victor Prins, Willem Diepeveen, Erik J Bekkers, Ozan Öktem · PDF
  57. PPI-Llama2: De Novo Generation of Binding Proteins Conditioned On Target Sequence Alone

    Yinuo Zhang, Phil He, Ashley Hsu, Sophia Vincoff, Pranam Chatterjee · PDF
  58. Preference optimization of protein language models as a multi-objective binder design paradigm

    Pouria Mistani, Venkatesh Mysore · PDF
  59. PROflow: An iterative refinement model for PROTAC-induced structure prediction

    Bo Qiang, Wenxian Shi, Yuxuan Song, Menghua Wu · PDF
  60. Programmable Protein Stabilization with Language Model-Derived Peptide Guides

    Lauren Hong, Tianzheng Ye, Tian Zi Wang, Divya Srijay, Lin Zhao, Sophia Vincoff, Tianlai Chen, Matthew DeLisa, Pranam Chatterjee · PDF
  61. Protein binding affinity prediction under multiple substitutions applying eGNNs on residue and atomic graphs combined with language model information: eGRAL

    Arturo Fiorellini-Bernardis, Sebastien Boyer, Christoph Brunken, Bakary N'tji Diallo, Karim Beguir, Nicolas Lopez Carranza, Oliver Bent · PDF
  62. PROTEIN FITNESS LANDSCAPE NAVIGATION IS BOOSTED VIA INCORPORATING EVOLUTIONARY INFORMATION INTO MACHINE LEARNING MODELS

    Mehrsa Mardikoraem, Daniel R. Woldring · PDF
  63. Protein language models are biased by unequal sequence sampling across the tree of life

    Frances Ding, Jacob Steinhardt · PDF
  64. Re-evaluating Retrosynthesis Algorithms with Syntheseus

    Krzysztof Maziarz, Austin Tripp, Guoqing Liu, Megan Stanley, Shufang Xie, Piotr Gaiński, Philipp Seidl, Marwin Segler · PDF
  65. RetroGFN: Diverse and Feasible Retrosynthesis using GFlowNets

    Piotr Gaiński, Michał Koziarski, Krzysztof Maziarz, Marwin Segler, Jacek Tabor, Marek Śmieja · PDF
  66. Revealing data leakage in protein interaction benchmarks

    Anton Bushuiev, Roman Bushuiev, Jiri Sedlar, Tomas Pluskal, Jiri Damborsky, Stanislav Mazurenko, Josef Sivic · PDF
  67. RNA-Protein Interaction Classification via Sequence Embeddings

    Dominika Matus, Frederic Runge, Jörg K.H. Franke, Lars Gerne, Michael Uhl, Frank Hutter, Rolf Backofen · PDF
  68. RNAFlow: RNA Structure & Sequence Co-Design via Inverse Folding-Based Flow Matching

    Divya Nori, Wengong Jin · PDF
  69. Structure-Informed Protein Language Model

    Zuobai Zhang, Jiarui Lu, Vijil Chenthamarakshan, Aurelie Lozano, Payel Das, Jian Tang · PDF
  70. SynFlowNet: Towards Molecule Design with Guaranteed Synthesis Pathways

    Miruna Cretu, Charles Harris, Julien Roy, Emmanuel Bengio, Pietro Lio · PDF
  71. The Protein Engineering Tournament: An Open Science Benchmark for Protein Modeling and Design

    Chase Armer, Henning Redestig, Erika DeBenedictis, Hassan Kané, Dana Cortade, Peter J Kelly, Adil Yusuf, TJ Brunette · PDF
  72. Towards DNA-Encoded Library Generation with GFlowNets

    Michał Koziarski, Mohammed Abukalam, Vedant Shah, Louis Vaillancourt, Doris Alexandra Schuetz, Moksh Jain, Almer M. van der Sloot, Mathieu Bourgey, Anne Marinier, Yoshua Bengio · PDF
  73. Towards Generative RNA Design with Tertiary Interactions

    Sharat Patil, Frederic Runge, Jörg K.H. Franke, Frank Hutter · PDF
  74. Towards Structure-based Drug Design with Protein Flexibility

    Arne Schneuing, Ilia Igashov, Thomas Castiglione, Michael M. Bronstein, Bruno Correia · PDF
  75. Unveiling the Entangled Landscape of Artificial Knotted Proteins

    Eva Klimentová, Petr Simecek · PDF