Scientific discovery often involves optimising expensive-to-evaluate objectives over vast, structured, and open-ended hypothesis spaces, such as molecules, protein sequences, and computer programs. Generative models such as large language models (LLMs) provide expressive priors over such spaces, but their likelihoods and self-assessments are unreliable proxies for the objectives and calibrated epistemic uncertainty, especially for novel candidates outside the observed data distribution. We introduce the Large Discovery Model (LDM), an empirically grounded recurrent architecture that couples a generative model with a Bayesian non-parametric reward surrogate model. The generative model proposes and refines candidate designs, while the surrogate predicts their performance and quantifies uncertainty, yielding an uncertainty-aware value that guides candidate generation, refinement, and selection. The discovery memory and the surrogate model are continually updated as each new experimental observation arrives. We evaluate LDM on three scenarios spanning different design modalities and objectives, including neural-network training, antibody design, and molecular optimisation. Compared to LLM-only reflection or traditional statistical search across these domains, LDM achieves a $2.4\times$ greater reduction in validation BPB, an $18.2\%$ relative decrease in binding energy, and more than $60\%$ relative gains in molecular multi-objective performance. These results suggests that LDM could serve as a general-purpose discovery engine for effective search over open-ended hypothesis spaces.
Yuvraj Virk, Zack Edds, Chunqiu Steven Xia +1cs.AI
Long-running coding agents such as autoresearch can persistently discover optimizations for open-ended problems. However, they tend to converge onto a single high-level approach, then proceed with low-level edits while missing other superior approaches to the problem. We hypothesize two harness-level design choices contribute to this behavior: accumulating context in a single long-running agent and only exposing a single program state to edit. We introduce SwarmResearch, an orchestrator-subagent harness in which a Shepherd Agent uses global context to steer a population of Search Agents, each operating with local context in their respective git branch. On open-ended optimization tasks, SwarmResearch discovers better or comparable solutions to state-of-the-art LLM-guided evolution and multi-agent techniques on 13/15 tasks, driven by higher-level exploration. Compared with fixed scaling of serial and parallel agents, SwarmResearch's orchestrator-guided scaling discovers better-performing solutions by adapting parallelism at different search depths.