Molecular design is often formulated as an optimization problem over existing molecular spaces. However, molecular optimization and the discovery of structurally distinct replacement molecules represe...
arXiv:2605.08954v2 Announce Type: replace-cross Abstract: Molecular optimization in drug discovery aims to discover molecules with improved target properties, but practical lead optimization often re...
arXiv:2606. 11256v1 Announce Type: cross Abstract: Designing molecules with target properties is most useful when candidate structures are accompanied by feasible synthetic routes.
arXiv:2604.07669v3 Announce Type: replace-cross Abstract: Synthesizable molecular optimization seeks to improve target properties while ensuring that molecular modifications follow feasible synthetic...
arXiv:2610.18851v1 Announce Type: new Abstract: Multi-objective molecular optimization is a critical process in drug discovery that aims to modify a given molecule to simultaneously improve multiple...
arXiv:2610.07560v1 Announce Type: new Abstract: Goal-directed molecular design has advanced rapidly, yet a substantial proportion of designed molecules remain difficult to synthesize in practice, lim...
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.
arXiv:2607. 19044v1 Announce Type: new Abstract: Leveraging large language models (LLMs) for molecular generation has shown remarkable potential in chemical and drug design.
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.
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...
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.
Fraglingo is an autoregressive fragment-based molecular generator that jointly models fragment identity and attachment in a continuous latent space. It predicts attachment-aware fragment embeddings using a wildcard-anchored readout that captures the growing molecule’s active attachment site, then retrieves the next fragment via latent-space nearest-neighbor search. This approach allows new fragments to be added at inference time without retraining and achieves stronger joint property control on benchmarks while maintaining high validity, uniqueness, and novelty.