arXiv Machine Learning

De novo molecular generation with optical property preconditioning at the token level

arXiv:2606. 08221v1 Announce Type: new Abstract: Designing OLED molecules with targeted optical properties remains challenging due to the scarcity of high-quality data and the limited reliability of conditional control in generative models across chemical motifs.

arXiv Machine Learning

Jul 23

OLEDLM: A Unified Language Model for OLED Molecular Design

arXiv:2607. 20194v1 Announce Type: new Abstract: The development of organic light-emitting diode (OLED) materials faces the compounded challenges of an astronomically large chemical space, stringent quantum-chemical constraints, and a scarcity of labeled data.

By Fukang Wen, Yuchong Tang, Jingyuan Li, Beichen Wang, Yixuan Jiang, Xiaoyi Jiang, Yaxuan Liu, Shunyu Wang, Zuoqiang Shi, Yi Zhu, Yanan Zhu, Pipi Hu

llms reinforcement-learning fine-tuning

Hugging Face Trending Papers

Jul 22

OLEDLM: A Unified Language Model for OLED Molecular Design

The development of organic light-emitting diode (OLED) materials faces the compounded challenges of an astronomically large chemical space, stringent quantum-chemical constraints, and a scarcity of labeled data. Although the question of OLED generation is important, few models have been trained effectively for this specific domain.

llms reinforcement-learning fine-tuning

arXiv Machine Learning

Jun 8

Controllable Molecular Generative Foundation Models

arXiv:2605. 15354v2 Announce Type: replace Abstract: Despite the success of foundation models in language and vision, molecular graph generation still lacks a unified framework for heterogeneous design tasks with reliable controllability.

By Yihan Zhu, Yuhan Liu, Weijiang Li, Tengfei Luo, Meng Jiang

rag diffusion reinforcement-learning benchmarks

arXiv AI

Jul 15

Gene Expression-Informed Jointly Controlled Generative Modeling for Precision Molecular Design

arXiv:2607. 11978v1 Announce Type: cross Abstract: Precision molecular design aims to discover personalized drug candidates through joint control of multiple conditions, such as biological relevance and molecular design strategies.

By Hang Yuan, Chen Li, Wenjun Ma, Tadahiko Murata, Yuncheng Jiang

benchmarks

arXiv Machine Learning

Jul 22

Adopting Reinforcement Learning with Verifiable Rewards for Molecular Generation

arXiv:2607. 19044v1 Announce Type: new Abstract: Leveraging large language models (LLMs) for molecular generation has shown remarkable potential in chemical and drug design.

By Mingxuan Ouyang, Hao Lan, Wanyu Lin

llms reinforcement-learning fine-tuning benchmarks

arXiv AI

Jun 9

Closing the Prior-Posterior Loop: Self-Reflective Molecular Design with Analysis-Driven LLM Iteration

arXiv:2606. 09520v1 Announce Type: cross Abstract: Can a general-purpose large language model design molecules with the precision of a seasoned chemist?

By Junyi Gong, Zijie Qiu, Ben Zhong Tang

llms rag

arXiv Machine Learning

Aug 3

MolGVR: A Chemistry-Grounded Framework for Text-to-Molecule Generation

arXiv:2607. 29479v1 Announce Type: new Abstract: Text-to-molecule generation is typically formulated as a one-shot sequence generation problem, where a model directly maps target descriptions to molecular representations.

By Qian Tan, Xuanyu Zhu, Lei Jiang, Zhonghang Yuan, Chen Zhang, Yuqiang Li

arXiv AI

22h ago

Domain-Adapted Molecular Language Models for Efficient Search of Make-on-Demand Libraries

arXiv:2608. 17567v1 Announce Type: cross Abstract: Pretrained molecular language models are increasingly used as molecular encoders for learning structure-property relationships.

By Henrik Wille, Luis-Finley Sch\"utz, Felix Strieth-Kalthoff

llms rag robotics fine-tuning benchmarks

arXiv Machine Learning

Jul 7

On the Design Space of Discrete Diffusion Online Adaptation for Molecular Optimization

arXiv:2607. 02834v1 Announce Type: new Abstract: Molecular optimization often starts from a pretrained generative model that captures a broad prior over valid molecular structures.

By Trevor Chen, Ariel Dai, Jason Yang, Riccardo De Santi, Daniel Khalil, Wenda Chu, Nate Gruver, Pranav Murugan, Alexander F. G. Goldberg, Maruan Al-Shedivat, Yisong Yue

diffusion fine-tuning

arXiv Machine Learning

Jun 16

Generative Molecular Design with Steerable and Granular Synthesizability Control

arXiv:2505. 08774v2 Announce Type: replace-cross Abstract: Designing molecules that are both property-optimal and readily synthesizable is a central challenge in drug discovery.

By Jeff Guo, V\'ictor Sabanza-Gil, Olha Semenenko, Oleksii Hrabovskyi, Mykola Protopopov, Anna Kapeliukha, Oleksandr Mosia, Sofiia Hatych, Diana Alieksieieva, Tom Nelis, Patrick Molliet, Helena Sol\'e-\`Avila, Valentas Olikauskas, Nina Aregger, Irina Morozova, Joseph Schmidt, Zlatko Jon\v{c}ev, Olga Tarkhanova, Petro Borysko, Jerome Waser, Bruno Correia, Jeremy Luterbacher, Philippe Schwaller

arXiv Machine Learning

Jul 28

MS-GPT: Rethinking MS/MS De Novo Structure Elucidation as Spectrum-Induced Posterior Querying of a Molecule-Language Model

arXiv:2607. 23607v1 Announce Type: new Abstract: Molecular structure elucidation from tandem mass spectra (MS/MS) is a central inverse problem in analytical chemistry.

By Xin Zhao, Yumin Liu, Zhuo Li, Weichu Zheng, Feng Zhu, Xiaokang Yang, Yaohui Jin, Yanyan Xu

llms fine-tuning safety

arXiv Machine Learning

Jun 24

Sesame: Structure-Aware Molecular Generation via Spatial Density-Map Conditioning

arXiv:2606. 23856v1 Announce Type: new Abstract: Generative molecular models for drug design are a promising direction with much active research.

By Konstantin Yatsenko, Arvind Thiagarajan

diffusion fine-tuning

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