Learning neural set functions is pivotal to a wide range of important applications, including compound selection in AI-driven drug discovery and product recommendation. Recent work has introduced optimal subset oracles to implicitly learn set functions under practical weakly supervised settings, where model parameters are optimized through mean-field variational inference.
arXiv:2607. 11555v1 Announce Type: new Abstract: Learning neural set functions is pivotal to a wide range of important applications, including compound selection in AI-driven drug discovery and product recommendation.
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:2607. 12488v1 Announce Type: new Abstract: Molecular optimization in drug discovery, materials design, and catalysis requires searching vast chemical spaces under tight evaluation budgets, since high-fidelity oracles and experimental measurements are costly.
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:2607. 23480v1 Announce Type: new Abstract: Variational autoencoders (VAEs) transform high-dimensional, often noisy data into a compact latent representation, making downstream optimization more tractable.
arXiv:2606. 18785v1 Announce Type: cross Abstract: Identifying Pareto optimal solutions is critical to support multi-objective decision-making.
arXiv:2506. 03672v2 Announce Type: replace-cross Abstract: Combinatorial Optimization problems are widespread in domains such as logistics, manufacturing, and drug discovery, yet their NP-hard nature makes them computationally challenging.
arXiv:2606. 09664v1 Announce Type: new Abstract: Bayesian optimization (BO) is a central tool for sample-efficient design, and latent-space Bayesian optimization (LSBO) extends it to structured objects such as molecules and proteins.
arXiv:2509. 26405v2 Announce Type: replace Abstract: We introduce InVirtuoGen, a discrete flow generative model for fragmented SMILES for de novo and fragment-constrained generation, and target-property/lead optimization of small molecules.
arXiv:2605. 09075v2 Announce Type: replace-cross Abstract: Although the Laplace approximation offers a simple route to uncertainty quantification in deep neural networks, its reliance on inverting large Hessian matrices has motivated a range of computationally feasible low-dimensional or sparse approximations.
arXiv:2502. 08004v2 Announce Type: replace-cross Abstract: Simulation-based inference (SBI) is a method to perform inference on a variety of complex scientific models with challenging inference (inverse) problems.
arXiv:2605. 25681v2 Announce Type: replace-cross Abstract: Designing a single molecule that modulates two targets is a promising strategy for polypharmacology, but it remains substantially harder than standard single-target generation because one candidate must satisfy two binding requirements while preserving drug-likeness and synthesizability.