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arXiv AI

PGFS++: Molecular Property Improvement under Synthesis and Diversity Constraints

PGFS++ is a synthesis‑aware reinforcement learning framework that improves molecular properties while ensuring the resulting molecules can be synthesized and remain structurally similar to the input. It builds on PGFS+ by using trainable embedding lookup tables for reaction templates and second reactants, a more effective scoring function, and a refined RL algorithm. Experiments demonstrate that PGFS++ enhances target properties and preserves high output diversity, overcoming the reward‑hacking failure mode seen in earlier versions.

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Hugging Face Trending Papers
Aug 19

PGFS++: Molecular Property Improvement under Synthesis and Diversity Constraints

PGFS++ is a synthesis‑aware reinforcement learning framework that improves molecular properties such as drug‑likeness or binding affinity while ensuring the resulting molecules can be synthesized and remain structurally similar to the input. It builds on PGFS+ by using trainable embedding lookup tables for reaction templates and second reactants, a more effective scoring function, and a refined RL algorithm. The method addresses a reward‑hacking failure mode by treating each input molecule as the start of a forward‑synthesis trajectory, applying learned reaction templates with in‑stock building blocks, and producing diverse, high‑quality outputs with explicit synthesis routes.

ragreinforcement-learning
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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
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arXiv Machine Learning
Jun 10

Synthesizable Molecular Generation via Soft-constrained GFlowNets with Rich Chemical Priors

arXiv:2602. 04119v2 Announce Type: replace Abstract: The application of generative models for experimental drug discovery campaigns is severely limited by the difficulty of designing molecules de novo that can be synthesized in practice.

By Hyeonah Kim, Minsu Kim, Celine Roget, Dionessa Biton, Louis Vaillancourt, Yves V. Brun, Yoshua Bengio, Alex Hernandez-Garcia
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arXiv Machine Learning
Aug 27

A General-Purpose Framework for Chemical Reaction Representation with Atomic Correspondence and Flexible Condition Adaptation

The paper introduces Align-React, a chemical reaction representation learning framework that incorporates atomic correspondence between reactants and products, an adapter for embedding reaction conditions, and a Reaction-Center-Aware attention mechanism. These components enable the model to capture precise molecular transformations and focus on critical functional groups, leading to improved performance across a variety of organic reaction tasks. The framework outperforms existing architectures on most benchmark datasets.

By Kaipeng Zeng, Xianbin Liu, Yu Zhang, Xiaokang Yang, Yaohui Jin, Yanyan Xu
benchmarks
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