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...
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...
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.
arXiv:2607. 19044v1 Announce Type: new Abstract: Leveraging large language models (LLMs) for molecular generation has shown remarkable potential in chemical and drug design.
The paper introduces Mol-E, an evolutionary algorithm that leverages large language models trained on molecular data to generate candidate molecules. Mol-E achieves state‑of‑the‑art performance on the Practical Molecular Optimization benchmark, scoring 17.500 in the task‑agnostic regime and 20.551 in the task‑informed regime. It also outperforms baseline methods in multi‑property optimization tasks involving docking against DRD2, MK2, and AChE.
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:2610.19920v1 Announce Type: new Abstract: Molecular design is often formulated as an optimization problem over existing molecular spaces. However, molecular optimization and the discovery of st...
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.
The paper introduces LoopMol, a closed‑loop molecular inverse‑design framework that uses a large language model (LLM) as a surrogate to reason directly over task instructions, SMILES optimization histories, and oracle feedback. At each iteration, the LLM selects informative reference molecules and optionally a concise guidance sentence, conditioning the next generation round and producing an inspectable optimization trace. Experiments on six drug and material tasks across three Llama‑based backbones show that the LLM‑based variant outperforms one‑shot generation and competes with or surpasses Gaussian‑process Bayesian optimization, with performance varying by task type.
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:2610.19123v1 Announce Type: new Abstract: Generating novel molecules with desired properties is a central challenge in drug discovery. Although foundational work focused on de novo generation,...
arXiv:2604.07669v3 Announce Type: replace-cross Abstract: Synthesizable molecular optimization seeks to improve target properties while ensuring that molecular modifications follow feasible synthetic...