arXiv AI

Fine-Tuning Diffusion Models for Molecular Generation via Reinforcement Learning and Fast Sampling

arXiv:2606. 01220v1 Announce Type: cross Abstract: Generating molecules that simultaneously satisfy drug-like properties and conform to the 3D structure of a target protein is a core challenge in structure-based drug design (SBDD).

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 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 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

Aug 4

Refine Drugs, Don't Complete Them: Uniform-Source Discrete Flows for Fragment-Based Drug Discovery

arXiv:2509. 26405v2 Announce Type: replace Abstract: We introduce InVirtuoGen, a discrete flow generative model for fragmented SMILES for de novo and fragment-constrained generation, and target-property/lead optimization of small molecules.

By Benno Kaech, Luis Wyss, Karsten Borgwardt, Gianvito Grasso

fine-tuning benchmarks

arXiv Machine Learning

Sep 2

Elite-Weighted Supervised Fine-tuning for Goal-Directed Molecular Optimization

arXiv:2609.00189v1 Announce Type: new Abstract: Goal-directed optimization is essential for steering molecular generators to propose candidates with desired properties. However, it is often implement...

By Shiyun Wa, Yifei Wang, Anna G. Green, Simone Sciabola, Ye Wang

diffusion reinforcement-learning fine-tuning benchmarks safety

arXiv Machine Learning

Aug 17

Stochastic Control Policies for Robust Molecular Transition Path Sampling

arXiv:2608. 13800v1 Announce Type: new Abstract: Transition path sampling (TPS) aims to efficiently generate rare molecular transition trajectories between metastable states and is essential for understanding biomolecular mechanisms.

By Jingqian Liu, Yu-Hsiang Wang, Yanru Qu, Ge Liu

benchmarks

arXiv Machine Learning

Sep 7

Training Large Language Models for Small-Molecule Design with Synthetic Task Scaling

The paper explores how large language models (LLMs) can be trained for small-molecule drug design by using synthetic tasks that are cheaper to evaluate. By employing a curriculum that gradually increases task difficulty, the authors demonstrate that LLMs can learn design strategies that outperform larger models on structure-based lead optimization. This approach shows that scaling post‑training with synthetic tasks can effectively adapt LLMs to high‑cost experimental scenarios that are otherwise infeasible to train on directly.

By Frank Hu, Shriram Chennakesavalu, Zichen Wang, Patricia Suriana, Bodhi Vani, Kirill Shmilovich, Kangway Chuang, Colin Grambow

llms reinforcement-learning

arXiv Machine Learning

4d ago

MARCO: Multi-Round Agentic Reinforcement for Conditional Molecular Optimization

arXiv:2609.36683v1 Announce Type: new Abstract: Molecular optimization is inherently iterative: a candidate is proposed, evaluated against several objectives, and revised while preserving a relations...

By Shicheng Fang, Yuxin Wang, Zhuo Yang, Xiaohu Xu, Jiahao Lu, Chuanyuan Tan, Tong Zhu, Yining Zheng, Xipeng Qiu

agents fine-tuning benchmarks

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

arXiv Machine Learning

Jun 2

Genotype-Conditioned Molecular Generation via Evidence-Grounded Multi-Objective Latent Perturbation in Diffusion Models

arXiv:2606. 01461v1 Announce Type: new Abstract: Developing effective anticancer therapeutics remains challenging due to tumor heterogeneity and the absence of well-defined molecular targets across cancer subtypes.

By Brenda Nogueira, Gisela A. Gonzalez-Montiel, Nitesh V. Chawla, Nuno Moniz

llms agents diffusion

arXiv AI

Aug 11

Don't Retrain, Just Reuse: Recovering Dual-Target Molecules from Single-Target Diffusion Models

arXiv:2605. 25681v2 Announce Type: replace-cross Abstract: Designing a single molecule that modulates two targets is a promising strategy for polypharmacology, but it remains substantially harder than standard single-target generation because one candidate must satisfy two binding requirements while preserving drug-likeness and synthesizability.

By Qingyuan Zeng, Pengxiang Cai, Zixin Guan, Ziyang Chen, Anglin Liu, Xinyao Lai, Jintai Chen

diffusion

Hugging Face Trending Papers

Sep 15

QALPA: Property-guided diffusion modeling for efficient exploration of chemical spaces of flexible molecules

Exploring the chemical space of flexible molecules remains challenging because the vast number of possible compounds and conformations, together with the increasing cost and limited generalization of...

diffusion

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