ICLR 2025 Past GenomicsGenerative models

ICLR 2025 Workshop on Generative and Experimental Perspectives for Biomolecular Design

GEM

Submission deadline
Feb 14, 2025, 17:00 UTC
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Submission portal
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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 (97)

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

  1. A data guided approach to building an ML ready protein expression dataset

    Catherine Baranowski, Aviv Spinner, Peter J Kelly · PDF
  2. A Data-Driven Approach to Antigen-Antibody Complex Structure Modeling Using Labeled VHH Antibodies

    Takashi Nagata, Hiroyuki Yamazaki, Ryota Maeda, Hirofumi Tsuruta, Ryotaro Tamura, Akihiro Imura · PDF
  3. A generalized protein design ML model enables generation of functional de novo proteins

    Timothy P Riley, Oleg Matusovsky, Mohammad S. Parsa, Pourya Kalantari, Kooshiar Azimian, Kathy Y Wei · PDF
  4. A Guided Design Framework for the Optimization of Therapeutic-like Antibodies

    Amy Wang, Zhe Sang, Samuel Don Stanton, Jennifer L. Hofmann, Saeed Izadi, Eliott Park, Jan Ludwiczak, Matthieu Kirchmeyer, Darcy Davidson, Andrew Maier, Tom Pritsky, Nathan C. Frey, Andrew Martin Watkins, Franziska Seeger · PDF
  5. A latent back-projection network for novel projection synthesis for improved Cryo-ET

    Robert Kiewisz, Gabriel Meyer-Lee, Tristan Bepler · PDF
  6. A Mammalian High-Throughput Assay to Screen AI-Designed Protein Degraders

    Lin Zhao, Aastha Pal, Tong Chen, Pranam Chatterjee · PDF
  7. Action-Minimization Meets Generative Modeling: Efficient Transition Path Sampling with the Onsager-Machlup Functional

    Sanjeev Raja, Martin Sipka, Michael Psenka, Tobias Kreiman, Michal Pavelka, Aditi S. Krishnapriyan · PDF
  8. Active Learning on Synthons for Molecular Design

    Tom George Grigg, Mason Burlage, Oliver Brook Scott, Dominique Sydow, Liam Wilbraham · PDF
  9. Addressing Model Overcomplexity in Drug-Drug Interaction Prediction With Molecular Fingerprints

    Manel Gil-Sorribes, Alexis Molina · PDF
  10. AffinityFlow: Guided Flows for Antibody Affinity Maturation

    Can Chen, Karla-Luise Herpoldt, Chenchao Zhao, Zichen Wang, Marcus D. Collins, Shang Shang, Ron Benson · PDF
  11. AI-guided data-scarce engineering of RfxCas13d to create a cell selection tool

    Aviv Spinner, Ayush Noori, Debora Susan Marks, George Church, Lisa Maria Riedmayr · PDF
  12. Aligning Chemical and Protein Language Models with Continuous Feedback using Energy Rank Alignment

    Shriram Chennakesavalu, Frank Hu, Sebastian Ibarraran, Grant M. Rotskoff · PDF
  13. All-Atom Protein Generation with Latent Diffusion

    Amy X. Lu, Wilson Yan, Sarah A Robinson, Simon Kelow, Kevin K Yang, Vladimir Gligorijevic, Kyunghyun Cho, Richard Bonneau, Pieter Abbeel, Nathan C. Frey · PDF
  14. AlphaSAXS: Reconstructing Protein Structure with Physiologically Relevant Conformations from Small Angle X-ray Scattering Data

    Feng Yu, Stephanie Prince, Andrew Tritt, Kanupriya Pande, Greg L. Hura, Oliver Ruebel, Susan E. Tsutakawa · PDF
  15. An evaluation of unconditional 3D molecular generation methods

    Martin Buttenschoen, Yael Ziv, Garrett M Morris, Charlotte Deane · PDF
  16. Antibody design using preference optimization and structural inference

    Archit Vasan, Gautham Dharuman, Ozan Gokdemir, Heng Ma, Arvind Ramanathan · PDF
  17. Assessing Quantization and Efficient Fine-Tuning for Protein Language Models

    Sebastian Clancy, Ilan Yaniv Zeisler, Pouriya Bayat, Matthew Xie, Vivian White, Spencer Perkins, Sepehr Bayat, Keith Pardee · PDF
  18. Bio2Token: All-atom tokenization of any biomolecular structure with Mamba

    Andrew Liu, Axel Elaldi, Nathan Russell, Olivia Viessmann · PDF
  19. CAMP: COMBINATORIAL ENGINEERING OF PROTEINS

    Manvitha Ponnapati, Sapna Sinha, Brian Lynch, Edward Boyden, JOSEPH JACOBSON · PDF
  20. Compositional Flows for 3D Molecule and Synthesis Pathway Co-design

    Tony Shen, Seonghwan Seo, Ross Irwin, Kieran Didi, Simon Olsson, Woo Youn Kim, Martin Ester · PDF
  21. Conformation-specific Design: a New Benchmark and Algorithm with Application to Engineer a Constitutively Active MAP Kinase

    Jacob Stern, Siba Alharbi, Anandsukeerthi Sandholu, Stefan T. Arold, Dennis Della Corte · PDF
  22. De Novo Design of Antigen-Specific Antibodies Using Structural Constraint-Based Generative Language Model

    Yuran Jia, Bing He, Tianxu Lv, YangXiao, Tianyi Zhao, Jianhua Yao · PDF
  23. Decoding the Mechanistic Impact of Genetic Variation on Regulatory Sequences with Deep Learning

    Evan Seitz, David M. McCandlish, Justin Kinney, Peter K Koo · PDF
  24. Design of Ligand-Binding Proteins with Atomic Flow Matching

    Junqi Liu, Shaoning Li, Chence Shi, Zhi Yang, Jian Tang · PDF
  25. Efficient Molecular Conformer Generation with SO(3) Averaged Flow-Matching and Reflow

    Zhonglin Cao, Mario Geiger, Allan Dos Santos Costa, Danny Reidenbach, Karsten Kreis, Tomas Geffner, Franco Pellegrini, Guoqing Zhou, Emine Kucukbenli · PDF
  26. Engineering modular bacteriophage genomes for targeted bacterial elimination

    Sriharshita Musunuri · PDF
  27. EquiJump: Protein Dynamics Simulation via SO(3)-Equivariant Stochastic Interpolants

    Allan Dos Santos Costa, Ilan Mitnikov, Franco Pellegrini, Ameya Daigavane, Mario Geiger, Zhonglin Cao, Karsten Kreis, Tess Smidt, Emine Kucukbenli, JOSEPH JACOBSON · PDF
  28. ESM-Effect: An Effective and Efficient Fine-Tuning Framework towards accurate prediction of Mutation's Functional Effect

    Moritz Glaser · PDF
  29. EVOLUTIONARY POLICY GRADIENT BASED OPTIMIZATION FOR SMALL MOLECULE DRUG DISCOVERY

    Tehemton Khairabadi, Vishal Pagidipally · PDF
  30. Exploring zero-shot structure-based protein fitness prediction

    Arnav Sharma, Anthony Gitter · PDF
  31. Fast and Accurate Antibody Sequence Design via Structure Retrieval

    Xingyi Zhang, Kun XIE, Ningqiao Huang, Wei Liu, Peilin Zhao, Sibo Wang, Kangfei Zhao, Biaobin Jiang · PDF
  32. Few-shot active learning for de novo dual-target peptide design with high bio-activity

    Tianxu Lv, Bing He, Yuran Jia, Xiang pan, Jianhua Yao · PDF
  33. Flow-Based Fragment Identification via Contrastive Learning of Binding Site-Specific Latent Representations

    Rebecca Manuela Neeser, Ilia Igashov, Arne Schneuing, Michael M. Bronstein, Philippe Schwaller, Bruno Correia · PDF
  34. FLOWR -- Flow Matching for Structure- and Interaction-Aware De Novo Ligand Generation

    Julian Cremer, Ross Irwin, Alessandro Tibo, Jon Paul Janet, Simon Olsson, Djork-Arné Clevert · PDF
  35. FragFM: Efficient Fragment-Based Molecular Generation via Discrete Flow Matching

    Joongwon Lee, Seonghwan Kim, Woo Youn Kim · PDF
  36. From Minimal Data To Maximal Insight: A Machine Learning Guided Platform For Peptide Discovery

    Pouriya Bayat, Spencer Perkins, Sebastian Clancy, Sahil Swapnesh Patel, Richard Fei Yin, Krištof Bozovičar, Idorenyin IWE, Mohammad Simchi, Ilan Yaniv Zeisler, Serena Singh, Vivian White, Matthew Xie, Sean Palter, Keith Pardee · PDF
  37. GENERATIVE PROTEIN DESIGN FOR OVERLAPPING GENES

    Chenling Xu, Jennifer Lynn Chlebek, Jonathan E Allen, Hunter Nisonoff, Dan Mcfarland Park · PDF
  38. GLID$^2$E: A Gradient-Free Lightweight Fine-tune Approach for Discrete Sequence Design

    Hanqun Cao, Haosen Shi, Chenyu Wang, Sinno Jialin Pan, Pheng-Ann Heng · PDF
  39. Gradient GA: Gradient Genetic Algorithm for Drug Molecular Design

    Chris Zhuang, Debadyuti Mukherjee, Yingzhou Lu, Tianfan Fu, Ruqi Zhang · PDF
  40. GROQ-seq: A Collaborative, Open Data Approach to Addressing Protein Function Prediction

    David Ross, Aviv Spinner, Simon d'Oelsnitz, Svetlana P Ikonomova, Olga Vasilyeva, Nina Alperovich, Kristen Sheldon, Courtney Tretheway, Dana Cortade, Erika DeBenedictis, Peter J Kelly · PDF
  41. Guided Generation of B-cell Receptors with Conditional Walk-Jump Sampling

    Taylor Joren, Sarah A Robinson, Homa MohammadiPeyhani, Sai Pooja Mahajan, Edith Lee, Stephen Lillington, Qixin Bei, Saeed Saremi, Jae Hyeon Lee, Richard Bonneau, Isidro Hotzel, Vladimir Gligorijevic, Simon Kelow, Nathan C. Frey · PDF
  42. Guided Sequence-Structure Generative Modeling for Iterative Antibody Optimization

    Aniruddh Raghu, Sebastian W. Ober, Maxwell Kazman, Hunter Elliott · PDF
  43. Gumbel-Softmax Score and Flow Matching for Discrete Biological Sequence Generation

    Sophia Tang, Yinuo Zhang, Alexander Tong, Pranam Chatterjee · PDF
  44. Hierarchical Multiplex Pairwise Golden Gate Assembly: Converting short oligo-pools into longer DNA libraries

    Shaozhong Zou, zhien wu, Chunfu Xu · PDF
  45. Hierarchical Protein Backbone Generation with Latent and Structure Diffusion

    Jason Yim, Marouane Jaakik, Ge Liu, Jacob Gershon, Karsten Kreis, David Baker, Regina Barzilay, Tommi Jaakkola · PDF
  46. Higher-Order Molecular Learning: The Cellular Transformer

    Melih Barsbey, Rubén Ballester, Andac Demir, Carles Casacuberta, Pablo Hernández-García, David Pujol-Perich, Sarper Yurtseven, Sergio Escalera, Claudio Battiloro, Mustafa Hajij, Tolga Birdal · PDF
  47. IgCraft: A versatile sequence generation framework for antibody discovery and engineering

    Matthew Greenig, Haowen Zhao, Vladimir Radenkovic, Aubin Ramon, Pietro Sormanni · PDF
  48. Implicit Bayesian Markov Decision Process for Resource-Efficient Experimental Design in Drug Discovery

    Tianchi Chen, Jan Bíma, Sean L. Wu, Otto Ritter, Bo Yuan, Bingjia Yang, Xiang Yu · PDF
  49. Interpreting and Steering Protein Language Models through Sparse Autoencoders

    Edith Natalia Villegas Garcia, Alessio ansuini · PDF
  50. Inverse problems with experiment-guided AlphaFold

    Sai Advaith Maddipatla, Nadav Bojan, Meital Bojan, Sanketh Vedula, Ailie Marx, Paul Schanda, Alexander Bronstein · PDF
  51. It Takes Two to Tango: Directly Optimizing for Constrained Synthesizability in Generative Molecular Design

    Jeff Guo, Philippe Schwaller · PDF
  52. Large Drug Discovery Model

    Ilia Igashov, Arne Schneuing, Adrian W. Dobbelstein, Irina Morozova, Rebecca Manuela Neeser, Evgenia Elizarova, Philippe Schwaller, Michael M. Bronstein, Bruno Correia · PDF
  53. Learning Representations of Instruments for Partial Identification of Treatment Effects

    Jonas Schweisthal, Dennis Frauen, Maresa Schröder, Konstantin Hess, Niki Kilbertus, Stefan Feuerriegel · PDF
  54. MeMDLM: De Novo Membrane Protein Design with Property-Guided Discrete Diffusion

    Shrey Goel, Vishrut Thoutam, Edgar Mariano Marroquin, Aaron Gokaslan, Arash Firouzbakht, Sophia Vincoff, Volodymyr Kuleshov, Huong T. Kratochvil, Pranam Chatterjee · PDF
  55. Metalorian: De Novo Generation of Heavy Metal-Binding Peptides with Classifier-Guided Diffusion Sampling

    Yinuo Zhang, Divya Srijay, Pranam Chatterjee · PDF
  56. Mol-MoE: Training Preference-Guided Routers for Molecule Generation

    Diego Calanzone, Pierluca D'Oro, Pierre-Luc Bacon · PDF
  57. Molecular design using graph Bayesian optimization with shortest-path kernels

    Yilin Xie, Shiqiang Zhang, Jixiang Qing, Ruth Misener, Calvin Tsay · PDF
  58. Molecular Property Prediction using Pretrained-BERT and Bayesian Active Learning: A Data-Efficient Approach to Drug Design

    Muhammad Arslan Masood, Samuel Kaski, Tianyu Cui · PDF
  59. moPPIt: De Novo Generation of Motif-Specific Peptide Binders via Conditional Uniform Discrete Diffusion

    Tong Chen, Yinuo Zhang, Zachary Quinn, Pranam Chatterjee · PDF
  60. OPUS-GO: Unlocking Residue-level Insights from Sequence-level Annotations Using Biological Language Models

    Gang Xu, Ying Lv, Ruoxi Zhang, Xinyuan Xia, Qinghua Wang, Jianpeng Ma · PDF
  61. Path Planning for Masked Diffusion Models with Applications to Biological Sequence Generation

    Fred Zhangzhi Peng, Zachary Bezemek, Sawan Patel, Jarrid Rector-Brooks, Sherwood Yao, Alexander Tong, Pranam Chatterjee · PDF
  62. PepTune: De Novo Generation of Therapeutic Peptides with Multi-Objective-Guided Discrete Diffusion

    Sophia Tang, Yinuo Zhang, Pranam Chatterjee · PDF
  63. PickPocket Enables Binding Site Prediction at the Proteome Scale

    Stelina Tarasi, Laura Malo, Alexis Molina · PDF
  64. Piloting Structure-Based Drug Design via Modality-Specific Optimal Schedule

    Keyue Qiu, Yuxuan Song, Zhehuan Fan, Peidong Liu, Zhe Zhang, Mingyue Zheng, Hao Zhou, Wei-Ying Ma · PDF
  65. Preferential Multi-Objective Bayesian Optimization for Drug Discovery

    Tai Dang, Long-Hung Pham, Sang T. Truong, Ari Glenn, Wendy Nguyen, Edward A Pham, Jeffrey S. Glenn, Sanmi Koyejo, Thang Luong · PDF
  66. Preventing cell-to-cell tranmission of disordered proto-fibrils of $\alpha$-Synuclein

    Akshay Chenna · PDF
  67. Programmable Protein Stabilization with Language Model-Derived Peptide Guides

    Lauren Hong, Tian Zi Wang, Divya Srijay, Howard Liu, Rio Watson, Lin Zhao, Sophia Vincoff, Leo Chen, Kseniia Kholina, Shrey Goel, Matthew DeLisa, Pranam Chatterjee · PDF
  68. Programming co-folding to design binders for intrinsically disordered epitopes

    Jakub Lála, Daniele Visco, Stefano Angioletti-Uberti · PDF
  69. Protein structure predictors implicitly define binding energy functions

    Divya Nori, Anisha Parsan, Caroline Uhler, Wengong Jin · PDF
  70. Reframing Retreival-Augmented Generation for *in silico* optimization of antibody solubility

    Lena Erlach, Rohit Singh, Bonnie Berger, Sai T. Reddy · PDF
  71. Reinforcement learning on structure-conditioned categorical diffusion for protein inverse folding

    Yasha Ektefaie, Olivia Viessmann, Siddharth Narayanan, Drew Dresser, J. Mark Kim, Armen Mkrtchyan · PDF
  72. Repurposing AlphaFold3-like Protein Folding Models for Antibody Sequence and Structure Co-design

    Nianzu Yang, Jian Ma, Songlin Jiang, Huaijin Wu, Shuangjia Zheng, Wengong Jin, Junchi Yan · PDF
  73. Residue-level text conditioning for protein language model mutation effect prediction

    Dan Berenberg, Nate Gruver, Alan Nawzad Amin, Peter Mørch Groth, Leo Chen, Harsh R. Srivastava, Pascal Notin, Debora Susan Marks, Andrew Gordon Wilson, Kyunghyun Cho, Richard Bonneau · PDF
  74. RNA-EFM : Energy based Flow Matching for Protein-conditioned RNA Sequence-Structure Co-design

    Abrar Rahman Abir, Liqing Zhang · PDF
  75. RNAGym: Benchmarks for RNA Fitness and Structure Prediction

    Rohit Arora, Murphy Angelo, Christian Andrew Choe, Aaron W Kollasch, Fiona Qu, Courtney A. Shearer, Ruben Weitzman, Artem Gazizov, Sarah Gurev, Erik Xie, Debora Susan Marks, Pascal Notin · PDF
  76. Sampling Protein Language Models for Functional Protein Design

    Jeremie Theddy Darmawan, Yarin Gal, Pascal Notin · PDF
  77. Scalable and Cost-Efficient de Novo Template-Based Molecular Generation

    Piotr Gaiński, Oussama Boussif, Dmytro Shevchuk, Andrei Rekesh, Ali Parviz, Mike Tyers, Robert A. Batey, Michał Koziarski · PDF
  78. Scaling Deep Learning Solutions for Transition Path Sampling

    Jungyoon Lee, Michael Plainer, Yuanqi Du, Lars Holdijk, Rob Brekelmans, Carla P Gomes, Dominique Beaini, Kirill Neklyudov · PDF
  79. Sequence-based protein models for the prediction of mutations across priority viruses

    Sarah Gurev, Noor Youssef, Navami Jain, Debora Susan Marks · PDF
  80. Sesame: Opening the door to protein pockets

    Raúl Miñán, Carles Perez-Lopez, Javier Iglesias-Fernández, Alvaro Ciudad Serrano, Alexis Molina · PDF
  81. SOAPI: Siamese-guided generation of Off-Target-Avoiding Protein Interactions

    Sophia Vincoff, Oscar Davis, Alexander Tong, Joey Bose, Pranam Chatterjee · PDF
  82. Steering Generative Models with Experimental Data for Protein Fitness Optimization

    Jason Yang, Wenda Chu, Daniel Khalil, Raul Astudillo, Bruce James Wittmann, Frances H. Arnold, Yisong Yue · PDF
  83. Structural modeling of antibody variant epitope specificity with complementary experimental and computational techniques

    Eva Smorodina, Oliver Crook, Johannes R. Loeffler, Monica Lisa Fernandez Quintero, Lucas Matthias Weissenborn, Hannah L Turner, Aleksandar Antanasijevic, Rahmad Akbar, Puneet Rawat, Khang Lê Quý, Brij Bhushan Mehta, Ole Magnus Fløgstad, Dario Segura-Peña, Nikolina Sekulić, Andrew B. Ward, Fridtjof Lund-Johansen, Jan Terje Andersen, Victor Greiff · PDF
  84. Structure-Aware Language Models Trained on Ultra-Mega-Scale Metagenomic Data Improve Protein Folding Stability Prediction

    Yehlin Cho, Kotaro Tsuboyama, Gabriel J. Rocklin, Sergey Ovchinnikov · PDF
  85. Structure-based synthetic data augmentation for protein language models

    Alex Jihun Lee, Ava P Amini, Kevin K Yang, Sarah Alamdari, Chentong Wang, Reza Abbasi-Asl · PDF
  86. Substrate-Aware Zero-Shot Predictors for Non-Native Enzyme Activities

    Francesca-Zhoufan Li, Lukas Alexander Radtke, Kadina E Johnston, Cheng-Hao Liu, Yisong Yue, Frances H. Arnold · PDF
  87. SweetBERT: exploring BERT-based models for IUPAC glycan nomenclature modeling

    Irene Rubia-Rodríguez, Henrik Nielsen, Garry P. Gippert, Kristian Barrett, Bernard Henrissat, Ole Winther · PDF
  88. SYNEVO: towards synthetic evolution of biomolecules via aligning protein language models to biological hardware

    Maria Artigues-Lleixa, Eduard Sune-Morote, Filippo Stocco, Noelia Ferruz, Marc Güell · PDF
  89. Targeting Aggregating Proteins with Language Model-Designed Degraders

    Rio Watson, Kishan Patel, Tong Chen, Pranam Chatterjee · PDF
  90. TCR-TRANSLATE: CONDITIONAL GENERATION OF REAL ANTIGEN- SPECIFIC T-CELL RECEPTOR SEQUENCES

    Dhuvarakesh Karthikeyan, Colin Raffel, Benjamin Garrett Vincent, Alex Rubinsteyn · PDF
  91. Tensor-DTI: Enhancing Biomolecular Interaction Prediction with Contrastive Embedding Learning

    Manel Gil-Sorribes, Alvaro Ciudad Serrano, Alexis Molina · PDF
  92. Test-Time View Selection for Multi-Modal Decision Making

    Eeshaan Jain, Johann Wenckstern, Benedikt von Querfurth, Charlotte Bunne · PDF
  93. Towards Interpretable Protein Structure Prediction with Sparse Autoencoders

    Nithin Parsan, David J Yang, John Jingxuan Yang · PDF
  94. Towards More Accurate Full-Atom Antibody Co-Design

    Jiayang Wu, Xingyi Zhang, Xiangyu Dong, Kun XIE, Ziqi Liu, Wensheng Gan, Sibo Wang, Le Song · PDF
  95. Towards Protein Sequence & Structure Co-Design with Multi-Modal Language Models

    Stephen Zhewen Lu, Jiarui Lu, Hongyu Guo, Jian Tang · PDF
  96. Towards Scaling Laws for Language Model Powered Evolutionary Algorithms: Case Study on Molecular Optimization

    Tigran Fahradyan, Filya Geikyan, Philipp Guevorguian, Hrant Khachatrian · PDF
  97. Why risk matters for protein binder design

    Tudor-Stefan Cotet, Igor Krawczuk · PDF