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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Mos-Gen: A Generative Molecular Framework for Mosquito Insecticide Design
Jun 1, 2026Lina Wang, Yaning CuiMolecular Generation
Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences, 345 Lingling Road, Xuhui District, Shanghai, China · DP Technology, Shanghai, China
Demystifying Multimodal Biomolecular Co-design With Intrinsic Geodesic Coupling
Jun 1, 2026Keyue Qiu, Xintong Wang, Zhilong Zhang +2Multimodal Generation Molecular Generation
Institute for AI Industry Research (AIR), Tsinghua University · Department of Computer Science and Technology, Tsinghua University · Qiuzhen College, Tsinghua University +1
Uncertainty-Calibrated Diffusion for Reliable 3D Molecular Graph Generation
Jun 1, 2026Fang Wan, Jingxiang Qu, Yi LiuDiffusion Sampling Molecular Graph Generation
State University of New York at Stony Brook
Genotype-Conditioned Molecular Generation via Evidence-Grounded Multi-Objective Latent Perturbation in Diffusion Models
May 31, 2026Brenda Nogueira, Gisela A. Gonzalez-Montiel, Nitesh V. Chawla +1Molecular Optimization Oncology
Department of Computer Science and Engineering University of Notre Dame Notre Dame, IN, 46556 · Department of Chemistry and Biochemistry University of Notre Dame Notre Dame, IN, 46556 · Lucy Family Institute for Data & Society University of Notre Dame Notre Dame, IN, 46556
Fine-Tuning Diffusion Models for Molecular Generation via Reinforcement Learning and Fast Sampling
May 31, 2026Guang Lin, Shikui Tu, Lei XuMolecular Optimization Diffusion Model Fine-Tuning
Department of Computer Science and Engineering, Shanghai Jiao Tong University, Shanghai, China · Guangdong Laboratory of Artificial Intelligence and Digital Economy (SZ), Shenzhen, Guangdong, China
Manifold Diffusion for Structure Generation of Transition Metal Complexes
May 30, 2026Luca Schaufelberger, Kjell Jorner3D Molecular Generation Molecular Generation
Institute of Chemical and Bioengineering, Department of Chemistry and Applied Biosciences, ETH Zurich. · NCCR Catalysis, Switzerland.
AtomComposer: Discovering Chemical Space from First Principles with Reinforcement Learning
May 27, 2026Bjarke Hastrup, Francois Cornet, Tejs Vegge +1AI Agents for Scientific Discovery 3D Molecular Generation
Dept. of Energy Conversion and Storage, Technical University of Denmark, Denmark · Dept. of Applied Mathematics and Computer Science, Technical University of Denmark, Denmark · Pioneer Center for Accelerating P2X Materials Discovery (CAPeX), Kgs. Lyngby, Denmark
An Evolutionary Approach for Designing Stable and Highly Expressible Low-Immunogenicity Therapeutic mRNA Sequences
May 27, 2026Dhawa Sang Dong, Mausam Gurung, Suraj KandelMolecular Optimization Large Language Model-Guided Optimization
Department of Artificial Intelligence School of Engineering, Kathmandu University Dhulikhel, Nepal · Department of Electronics and Computer Engineering Kathmandu Engineering College, Trivubhan University Kathmandu, Nepal · Hetauda School of Management and Social Science Trivubhan University Hetauda, Nepal
Self-Improvement Imitation with Biologically Guided Search for Protein Design Under Oracle Budgets
May 26, 2026Ashima Khanna, Dominik GrimmSurrogate-Assisted Optimization Black-Box Optimization
Bioinformatics, Technical University of Munich, TUM Campus Straubing, 94315 Straubing, Germany · University of Applied Sciences Weihenstephan-Triesdorf, 94315 Straubing, Germany
DGLD: Domain-Gated Latent Diffusion for the Discovery of Novel Energetic Materials
May 26, 2026Yehudit Aperstein, Alexander ApartsinMolecular Optimization Latent Diffusion Models
Department of Intelligent Systems, Afeka Tel-Aviv College of Engineering, Israel. · School of Computer Science, Faculty of Sciences, HIT-Holon Institute of Technology, Israel.
The Montparnasse Algorithm for RNA Design
May 25, 2026Tristan CazenaveMonte Carlo Tree Search Molecular Generation
LAMSADE, Universit´e Paris Dauphine - PSL, Paris, France
Don't Retrain, Just Reuse: Recovering Dual-Target Molecules from Single-Target Diffusion Models
May 25, 2026Qingyuan Zeng, Pengxiang Cai, Zixin Guan +5Molecular Optimization Molecular Generation
The Hong Kong University of Science and Technology (Guangzhou) · Guangzhou University of Chinese Medicine
Geometric Flow Matching for Molecular Conformation Generation via Manifold Decomposition
May 25, 2026Yunqing Liu, Yi Zhou, Wenqi FanFlow Matching Generative Modeling
The Hong Kong Polytechnic University Hong Kong, China
DriftingMol: Decoder-Coupled Drift for One-Pass Property-Conditional Molecular Generation
May 24, 2026Jiangjie Qiu, Yijun Li, Wentao Li +1One-Step Generative Modeling Molecular Generation
Beijing Key Laboratory of Artificial Intelligence for Advanced Chemical Engineering Materials
Representation-Guided Discrete Molecular Graph Retrosynthesis
May 23, 2026Jiahai Huang, Anjie Qiao, Zhen Wang +2Diffusion Model Guidance Molecular Graph Generation
Sun Yat-sen University Guangzhou, China · University of Science and Technology of China Hefei, China
SciCore-Mol: Augmenting Large Language Models with Pluggable Molecular Cognition Modules
May 21, 2026Yuxuan Chen, Changwei Lv, Yunduo Xiao +5AI-Assisted Scientific Research Molecular Generation
School of Electronic and Computer Engineering, Peking University, Shenzhen, China · Tsinghua University, Beijing, China · School of Intelligence Science and Technology, Nanjing University, Suzhou, China
EvoStruct: Bridging Evolutionary and Structural Priors for Antibody CDR Design via Protein Language Model Adaptation
May 20, 2026Mansoor Ahmed, Sujin Lee, Umar Khayaz +1Protein Language Models Equivariant GNNs
Georgia State University, Atlanta, USA · Georgia Institute of Technology, Atlanta, USA
Generative Pseudo-Force Fields for Molecular Generation
May 18, 2026Stefaan Simon Pierre Hessmann, Khaled Kahouli, Stefan Gugler +4Machine Learning Interatomic Potentials Diffusion Model Sampling
Machine Learning Group, Technische Universität Berlin, Berlin, Germany · BIFOLD – Berlin Institute for the Foundations of Learning and Data, Berlin, Germany · Department of Mathematics and Computer Science, Freie Universität Berlin, Berlin, Germany +6
Generating Physically Consistent Molecules with Energy-Based Models
May 18, 2026Christoph Griesbacher, Lea Bogensperger, Andreas Habring +1Energy-Based Models 3D Molecular Generation
Graz University of Technology · University of Zurich
DCFold: Efficient Protein Structure Generation with Single Forward Pass
May 18, 2026Zhe Zhang, Yuanning Feng, Yuxuan Song +3Protein Structure Prediction AI-Assisted Scientific Research
Institute for AI Industry Research (AIR), Tsinghua University · Department of Computer Science and Technology, Tsinghua University · School of Computer Science and Technology, Huazhong University of Science and Technology +1
Fine-tuning Pocket-Aware Diffusion Models via Denoising Policy Optimization
May 17, 2026Yuan Xue, Daniel Kudenko, Megha KhoslaMolecular Optimization Diffusion Model Fine-Tuning
L3S Research Center, Hanover, Germany · Delft University of Technology, Delft, Netherlands
GraViti: Graph-Level Variational Autoencoders with Relaxed Permutation Invariance
May 15, 2026Roman Bresson, Konstantinos Divriotis, Johannes F. Lutzeyer +2Variational Autoencoders Molecular Graph Generation
Mohamed bin Zayed University of Artificial Intelligence · LIX, CNRS, École Polytechnique, IP Paris
MoleCode unlocks structural intelligence in large language models
May 15, 2026Zhiyuan Yan, Chen Liu, Boxuan Zhao +8Molecular Generation Large Language Model-Guided Scientific Discovery
Peking University Shenzhen Graduage School
Ligand-Conditioned Discrete Diffusion for Protein Sequence-Structure Co-Design
May 15, 2026Chen Wei, Fanding Xu, Minghao Sun +5Protein Language Models Diffusion Language Model Decoding
Xi’an University of Posts & Telecommunications · National University of Singapore · Xi’an Jiaotong University +1
Controllable Molecular Generative Foundation Models
May 14, 2026Yihan Zhu, Yuhan Liu, Weijiang Li +2Molecular Optimization Molecular Graph Generation
University of Notre Dame
Reading the Cell, Designing the Cure: Perturbation-Conditioned Molecular Diffusion for Function-Oriented Drug Design
May 14, 2026Ziyu Xu, Zijian Zhang, Liang Wang +4Molecular Generation Conditional Diffusion Models
NLPR, MAIS, Institute of Automation, Chinese Academy of Sciences, Beijing, China · School of Advanced Interdisciplinary Sciences, University of Chinese Academy of Sciences, Beijing, China · School of Artificial Intelligence, University of Chinese Academy of Sciences, Beijing, China +1
CoRe-Gen: Robust Spectrum-to-Structure Generation under Imperfect Fingerprint Conditions
May 13, 2026Tianbo Liu, Chixiang Lu, Jing Hao +4Autoregressive Generation Molecular Generation
The University of Hong Kong · The Chinese University of Hong Kong · Zhejiang Shuren University
ToolMol: Evolutionary Agentic Framework for Multi-objective Drug Discovery
May 12, 2026Andrew Y. Zhou, Sharvaree Vadgama, Sumanth Varambally +3Molecular Optimization AI Agents for Scientific Discovery
Department of Computer Science and Engineering, UC San Diego, La Jolla, California, United States · Department of Computer Science, Stanford University, Stanford, California · Skaggs School of Pharmacy and Pharmaceutical Sciences, UC San Diego, La Jolla, California
Multimodal Alignment and Preference Optimization for Zero-Shot Conditional RNA Generation
May 12, 2026Roman Klypa, Alberto Bietti, Sergei GrudininMolecular Generation Conditional Generation
Univ. Grenoble Alpes, CNRS, Grenoble INP, LJK · Grenoble, France · Center for Computational Mathematics, Flatiron Institute +1
LPDP: Inference-Time Reward Control for Variable-Length DNA Generation with Edit Flows
May 12, 2026Jeongchan Kim, Yunkyung Ko, Jong Chul YeInference-Time Search Generative Modeling
KAIST AI

Jun 1, 2026, cs.LGJ/K move · Enter open · S save

Mos-Gen: A Generative Molecular Framework for Mosquito Insecticide Design

Lina Wang, Yaning Cui

Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences, 345 Lingling Road, Xuhui District, Shanghai, China · DP Technology, Shanghai, China

Molecular Generation

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Mosquito-borne infectious diseases cause more than 700000 deaths worldwide each year. The long-term use of conventional chemical insecticides has induced serious resistance problems, creating an urgent need to develop novel, highly effective, and ecologically sustainable alternatives. While existing artificial intelligence approaches in this domain have focused primarily on activity prediction and classification, they leave a critical gap in the de~novo generation of novel molecular scaffolds. In this study, we propose Mos-Gen, a motif-aware generative collaborative framework that couples the pretrained molecular representation model Uni-Mol with a variational autoencoder (VAE), specifically tailored for the design of disulfide-containing allicin derivatives as mosquito insecticides. Among the generated candidates, fourteen compounds -- comprising nine predicted positives and five predicted negatives -- were selected for chemical synthesis and experimental validation. The hit rate among the predicted positives reached 78%, whereas none of the predicted negatives exhibited mosquitocidal activity. These experimental results fully validated the high-precision screening capability of the Mos-Gen framework.

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Latest papers 172