arXiv Machine Learning
Discrete Compositional Generation via General Soft Operators and Robust Reinforcement Learning
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Using Reward Uncertainty to Induce Diverse Behaviour in Reinforcement Learning
arXiv:2606. 03962v1 Announce Type: cross Abstract: Classical reinforcement learning (RL) typically seeks a deterministic policy that maximizes the expected sum of a scalar reward.
arXiv Machine Learning
Jun 25
Uncertainty-aware reinforcement learning for chemical language models
arXiv:2606. 24990v1 Announce Type: new Abstract: Reinforcement Learning (RL) has become a powerful paradigm for de novo molecular design, enabling Chemical Language Models (CLMs) to navigate and explore the chemical space while optimizing specific desired properties.
arXiv AI
1d ago
Action abstractions for amortized sampling
The paper introduces a method that integrates action abstraction into policy optimization for reinforcement learning and generative flow networks. By iteratively identifying frequently used action subsequences in high‑reward trajectories and treating them as single high‑level actions, the approach expands the action space and improves sample efficiency. Experiments on synthetic and real‑world tasks show that this technique discovers diverse high‑reward states more effectively, especially on challenging exploration problems, and yields interpretable abstract actions that reflect the underlying reward structure.
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Using Reward Uncertainty to Induce Diverse Behaviour in Reinforcement Learning
Classical reinforcement learning (RL) typically seeks a deterministic policy that maximizes the expected sum of a scalar reward. Yet, modern applications such as language model fine-tuning or scientific discovery demand diversity.
arXiv Machine Learning
Jun 26
Target-Aware Bandit Allocation for Scalable Surrogate Optimization in Chemical Space
arXiv:2606. 26657v1 Announce Type: new Abstract: Identifying high-utility candidates from massive discrete spaces under expensive evaluations is a recurring challenge across the sciences, with structure-based drug discovery as a prominent example.
arXiv AI
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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.