arXiv:2608. 06582v1 Announce Type: new Abstract: Flow-based generative models can efficiently produce candidate structures for crystal structure prediction (CSP), but their pretrained objectives do not directly optimize downstream target recovery.
arXiv:2602. 00424v2 Announce Type: replace Abstract: Continuous-time generative models for crystalline materials enable inverse materials design by learning to predict stable crystal structures, but incorporating explicit target properties into the generative process remains challenging.
arXiv:2601. 09285v2 Announce Type: replace Abstract: Metal-organic frameworks (MOFs) are porous crystalline materials with broad applications such as carbon capture and drug delivery, yet accurately predicting their 3D structures remains a significant challenge.
arXiv:2607. 28553v1 Announce Type: new Abstract: Predicting the 3D structures of atomic systems is fundamental to advancing material science and drug discovery.
arXiv:2608. 06448v1 Announce Type: cross Abstract: Recovering a periodic 3D crystal structure from sparse, unindexed electron diffraction (ED) observations is a challenging generative inverse problem.
arXiv:2606. 07712v1 Announce Type: cross Abstract: Progress in AI-driven crystal materials science has so far been carried by narrow architectures purpose-built for individual tasks -- graph neural networks for property prediction, diffusion and flow-matching models for crystal generation -- each excelling within its niche yet unable to act as a shared backbone across the full spectrum of materials problems.
arXiv:2410. 08562v5 Announce Type: replace-cross Abstract: Advanced crystal design can accelerate materials discovery across applications from photovoltaics to spintronics.
arXiv:2606. 30376v1 Announce Type: new Abstract: Aligning generative flow models on continuous spaces via online reinforcement learning is constrained by intractable trajectory likelihoods.
arXiv:2601. 22211v2 Announce Type: replace Abstract: Reinforcement learning (RL) with combinatorial action spaces remains challenging because feasible action sets are exponentially large and governed by complex feasibility constraints, making direct policy parameterization impractical.
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:2107. 08183v2 Announce Type: replace Abstract: High-dimensional state and action spaces combined with sparse reward structures in reinforcement learning (RL) environments typically require advanced control architectures.
arXiv:2510. 09976v2 Announce Type: replace Abstract: Vision-Language-Action (VLA) models such as OpenVLA, Octo, and $\pi_0$ have shown strong generalization by leveraging large-scale demonstrations, yet their performance is still fundamentally constrained by the quality and coverage of supervised data.
arXiv:2608. 10634v1 Announce Type: new Abstract: Model-based reinforcement learning (MBRL), which learns environment dynamics to generate synthetic experience, is a promising approach to sample-efficient decision making.