conftrace_

molecular discovery

6 papers

Explore in graph

Co-occurring keywords · papers mentioning both

bayesian optimization (3) graph neural network (2) surrogate model (2) objective decomposition (1) high-throughput screening (1) language-molecule model (1) large language model (1) dataset construction (1) chemical space (1) parallel implementation (1)

Papers

Efficient Evolutionary Search Over Chemical Space with Large Language Models ICLR 2025 Dynamic Many-Objective Molecular Optimization: Unfolding Complexity with Objective Decomposition and Progressive Optimization IJCAI 2024 L+M-24: Building a Dataset for Language+Molecules @ ACL 2024 ACL 2024 Cost-aware Graph Generation: A Deep Bayesian Optimization Approach AAAI 2021 Deep Bayesian Optimization on Attributed Graphs AAAI 2019 Parallel and Distributed Thompson Sampling for Large-scale Accelerated Exploration of Chemical Space ICML 2017