Molecular Generation

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16 papers in the last four weeks, up 220% on the four weeks before. 0.2% of all new papers.

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Latest papers 172

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How Creative Are Large Language Models in Generating Molecules?
Apr 20, 2026Wen Tao, Yiwei Wang, Peng Zhou +6Creativity Assessment LLM Evaluation
Nanyang Technological University · University of California, Merced · Hunan University +1
RosettaSearch: Multi-Objective Inference-Time Search for Protein Sequence Design
Apr 19, 2026Meghana Kshirsagar, Allen Nie, Ching-An Cheng +5Inference-Time Search Large Language Model-Guided Optimization
AI for Good, Microsoft Redmond · Google DeepMind · Google Research +3
KinetiDiff: Docking-Guided Diffusion for De Novo ACVR1 Inhibitor Design in Fibrodysplasia Ossificans Progressiva
Apr 17, 2026Aaryan PatelMolecular Optimization Diffusion Guidance
Saugus High School, Santa Clarita, CA
FRIGID: Scaling Diffusion-Based Molecular Generation from Mass Spectra at Training and Inference Time
Apr 17, 2026Montgomery Bohde, Hongxuan Liu, Mrunali Manjrekar +4Inference-Time Scaling Molecular Generation
Massachusetts Institute of Technology, Cambridge, MA, United States · Texas A&M University, College Station, TX, United States
Training-Free Generation of Protein Sequences from Small Family Alignments via Stochastic Attention
Mar 16, 2026Jeffrey D. VarnerHopfield Networks Molecular Generation
R.F. Smith School of Chemical and Biomolecular Engineering · Cornell University, Ithaca, NY 14850
A Multitask Large Reasoning Model for Molecular Science
Mar 13, 2026Pengfei Liu, Shuang Ge, Xiaobo Wang +6Scientific Reasoning Multi-Task Learning
Guangzhou Key Laboratory of Forensic Multi-Omics for Precision Identification, Southern Medical University, Guangzhou, Guangdong, 510515, China · Tsinghua Shenzhen International Graduate School, Tsinghua University, Shenzhen, Guangdong 518000, China · Guangdong Provincial Key Laboratory of Psychoactive Substances Monitoring and Safety, Anti-Drug Technology Center of Guangdong Province (National Anti-Drug Laboratory Guangdong Regional Center), Guangzhou, 510230, China +4
Neural Proposals, Symbolic Guarantees: Neuro-Symbolic Graph Generative Modeling
Feb 18, 2026Chuqin Geng, Li Zhang, Mark Zhang +3Constrained Generative Modeling Satisfiability Modulo Theories
School of Computer Science, McGill University, Montreal, Canada · Department of Computer Science, University of Toronto, Toronto, Canada
NMIRacle: Multi-modal Generative Molecular Elucidation from IR and NMR Spectra
Dec 17, 2025Federico Ottomano, Yingzhen Li, Alex M. GanoseMultimodal Generation Molecular Generation
Department of Chemistry, Imperial College London · Department of Computing, Imperial College London
STAR-VAE: A Scalable Latent-Variable Transformer for Controllable Molecular Generation
Nov 4, 2025Bum Chul Kwon, Ben Shapira, Moshiko Raboh +7Molecular Optimization Transformer
IBM Research, Cambridge, MA, USA · IBM Research, Haifa, Israel · IBM Research, Yorktown Heights, NY, USA
Transport-Coupled Bayesian Flows for Molecular Graph Generation
Oct 11, 2025Yida Xiong, Jiameng Chen, Kun Li +4Molecular Graph Generation Molecular Generation
School of Computer Science, Wuhan University, Wuhan, China · Wuhan University Shenzhen Research Institute, Shenzhen, China
Predictive Feature Caching for Training-free Acceleration of Molecular Geometry Generation
Oct 6, 2025Johanna Sommer, John Rachwan, Nils Fleischmann +2Flow Matching Efficient Inference
Pruna AI · Technical University of Munich, Germany
SPID: Distilled Protein Backbone Generation
Oct 3, 2025Liyang Xie, Haoran Zhang, Zhendong Wang +2Diffusion Model Distillation Few-Step Diffusion Sampling
The University of Texas at Austin · The Memorial Sloan Kettering Cancer Center
Why Pool When You Can Flow? Active Learning with GFlowNets
Aug 31, 2025Renfei Zhang, Mohit Pandey, Artem Cherkasov +1Active Learning Virtual Screening
School of Computer Science, Simon Fraser University, Burnaby, BC, Canada · Vancouver Prostate Centre, University of British Columbia, Vancouver, BC, Canada · Diagen AI +1
Cross-Modality Controlled Molecule Generation with Diffusion Language Model
Aug 20, 2025Yunzhe Zhang, Yifei Wang, Khanh Vinh Nguyen +1Diffusion Model Guidance Multimodal Generation
Brandeis University, Waltham, MA, USA
A Large Scale Investigation of Scaling Limits in Chemical Language Models
Aug 19, 2025Roshan Balaji, Kamran Chitsaz, Quentin Fournier +2Language Model Scaling Laws AI-Assisted Scientific Research
BioSystems Engineering and Control Lab · Wadhwani School of Data Science and AI, IIT Madras · The Centre for Integrative Biology and Systems medicinE (IBSE) +5
ProteinZero: Self-Improving Protein Generation via Online Reinforcement Learning
Jun 9, 2025Ziwen Wang, Jiajun Fan, Ruihan Guo +3Protein Language Models Molecular Generation
Siebel School of Computing and Data Science, University of Illinois Urbana-Champaign, Urbana, IL, USA · DOE Center for Advanced Bioenergy and Bioproducts Innovation, University of Illinois Urbana-Champaign, Urbana, IL, USA
PDFBench: A Benchmark for De novo Protein Design from Function
May 25, 2025Jiahao Kuang, Nuowei Liu, Jie Wang +3Benchmark Design Molecular Generation
School of Computer Science and Technology, East China Normal University · Institute of Artificial Intelligence (TeleAI), China Telecom · College of Foreign Languages and Literatures, Fudan University
OmegAMP: Targeted AMP Discovery via Biologically Informed Generation
Apr 24, 2025Diogo Soares, Leon Hetzel, Paulina Szymczak +6Molecular Generation Conditional Generative Modeling
Institute of AI for Health, Helmholtz Munich · School of Computation, Information and Technology, Technical University of Munich · Institute of Computational Biology, Helmholtz Munich +8
Active Learning Enables Generation of Molecules that Advance the Known Pareto Front
Jan 3, 2025Evan R. Antoniuk, Peggy Li, Nathan Keilbart +3Molecular Optimization OOD Generalization
MolMiner: Toward Controllable, 3D-Aware, Fragment-Based Molecular Design
Nov 10, 2024Raul Ortega-Ochoa, Tejs Vegge, Jes Frellsen3D Molecular Generation Autoregressive Generation
Department of Energy Conversion and Storage, Technical University of Denmark, DK-2800 Kgs. Lyngby, Denmark · CAPeX Pioneer Center for Accelerating P2X Materials Discovery · Department of Applied Mathematics and Computer Science, Technical University of Denmark
Small Molecule Optimization with Large Language Models
Jul 26, 2024Philipp Guevorguian, Menua Bedrosian, Tigran Fahradyan +3Molecular Optimization Evolutionary Optimization
YerevaNN research lab, Yerevan, Armenia.
Closed-Loop Bayesian Molecular Inverse Design with Semantic LLM Surrogates
Date pendingYaoyao Xu, Xinjian Zhao, Xiaozhuang Song +2Molecular Optimization Surrogate Modeling
School of Data Science, The Chinese University of Hong Kong, Shenzhen · Shanghai Artificial Intelligence Laboratory

Apr 20, 2026, cs.CLJ/K move · Enter open · S save

How Creative Are Large Language Models in Generating Molecules?

Wen Tao, Yiwei Wang, Peng Zhou, Bryan Hooi+5

Nanyang Technological University · University of California, Merced · Hunan University+1

Creativity Assessment LLM Evaluation Computational Creativity Molecular Generation

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Molecule generation requires satisfying multiple chemical and biological constraints while searching a large and structured chemical space. This makes it a non-binary problem, where effective models must identify non-obvious solutions under constraints while maintaining exploration to improve success by escaping local optima. From this perspective, creativity is a functional requirement in molecular generation rather than an aesthetic notion. Large language models (LLMs) can generate molecular representations directly from natural language prompts, but it remains unclear what type of creativity they exhibit in this setting and how it should be evaluated. In this work, we study the creative behavior of LLMs in molecular generation through a systematic empirical evaluation across physicochemical, ADMET, and biological activity tasks. We characterize creativity along two complementary dimensions, convergent creativity and divergent creativity, and analyze how different factors shape these behaviors. Our results indicate that LLMs exhibit distinct patterns of creative behavior in molecule generation, such as an increase in constraint satisfaction when additional constraints are imposed. Overall, our work is the first to reframe the abilities required for molecule generation as creativity, providing a systematic understanding of creativity in LLM-based molecular generation and clarifying the appropriate use of LLMs in molecular discovery pipelines.

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