arXiv:2606. 00666v1 Announce Type: cross Abstract: Transition metal complexes are central to catalysis, drug design, and materials science, with relevant properties strongly sensitive to their three-dimensional geometry.
arXiv:2604. 13354v2 Announce Type: replace-cross Abstract: The discovery of inorganic crystal structures with targeted properties is a significant challenge in materials science.
arXiv:2506. 14488v2 Announce Type: replace-cross Abstract: Structure-based drug design (SBDD) models are central to modern pharmaceutical research, enabling the rational exploration of protein-ligand interactions at atomic resolution.
arXiv:2606. 23856v1 Announce Type: new Abstract: Generative molecular models for drug design are a promising direction with much active research.
arXiv:2604. 11827v2 Announce Type: replace-cross Abstract: Machine learning is revolutionizing chemistry.
arXiv:2607. 01105v1 Announce Type: new Abstract: We present SynLaD, a latent diffusion framework for small-molecule generation that unifies ligand-based drug design objectives (what to make) with synthetic accessibility (how to make it).
arXiv:2607. 09277v1 Announce Type: new Abstract: Three-dimensional (3D) molecule generation has been dominated by diffusion models, which achieve strong generation quality but typically require the molecular size to be specified a priori.
arXiv:2606. 14159v1 Announce Type: new Abstract: Protein-ligand binding affinity (PLA) prediction is critical in drug discovery.
arXiv:2606. 07239v1 Announce Type: new Abstract: The success of generative molecular design hinges on a model's steerability toward high-reward samples.
arXiv:2606. 01628v1 Announce Type: cross Abstract: Biomolecules such as proteins and small-molecule ligands play a central role in biological systems, arising from the tight interplay between sequence and three-dimensional structure.
arXiv:2608. 14076v1 Announce Type: cross Abstract: Transition-state (TS) structures define the energetic barriers and mechanistic pathways of elementary chemical reactions, yet their identification remains computationally demanding because conventional saddle-point searches require expensive quantum-mechanical calculations.
arXiv:2607. 22143v1 Announce Type: new Abstract: Molecular glue degraders have emerged as a promising strategy for targeted protein degradation by inducing ternary complex formation between an E3 ubiquitin ligase and a target protein.
arXiv:2607. 17033v1 Announce Type: new Abstract: Forecasting the outcomes of transition-metal-catalyzed reactions is notoriously complex due to the interplay of diverse physical and chemical variables.