diff --git a/_data/paperlist.yml b/_data/paperlist.yml index 9b944d2..b8bc7c0 100644 --- a/_data/paperlist.yml +++ b/_data/paperlist.yml @@ -1,5 +1,6 @@ papers: + - abstract: 'Crystal structures are indispensable across various domains, from batteries to solar cells, and extensive research has been dedicated to @@ -53,6 +54,42 @@ papers: title: "Multi\u2013Objective Quality\u2013Diversity for Crystal Structure Prediction" year: 2024 +- abstract: 'In recent years, there have been considerable academic and industrial + +research efforts to develop novel generative models for high-performing, small molecules. + +Traditional, rules-based algorithms such as genetic algorithms [Jensen, Chem. Sci., 2019, + +12, 3567-3572] have, however, been shown to rival deep learning approaches in terms of both + +efficiency and potency. In previous work, we showed that the addition of a quality-diversity + +archive to a genetic algorithm resolves stagnation issues and substantially increases search + +efficiency [Verhellen, Chem. Sci., 2020, 42, 11485-11491]. In this work, we expand on these insights + +and leverage the availability of bespoke kernels for small molecules [Griffiths, Adv. Neural. Inf. + +Process. Syst., 2024, 36] to integrate Bayesian optimisation into the quality-diversity process. + +This novel generative model, which we call Bayesian Illumination, produces a larger diversity of + +high-performing molecules than standard quality-diversity optimisation methods. In addition, + +we show that Bayesian Illumination further improves search efficiency com- pared to previous + +generative models for small molecules, including deep learning approaches, genetic algorithms, + +and standard quality-diversity methods.' + authors: + - Jonas Verhellen + bibtex: "@article{Samvelyan2024Rainbow,\n\ttitle={Bayesian Illumination: Inference and + \ Quality-Diversity Accelerate Generative Molecular Models},\n\tauthor={Verhellen, + \ Jonas},\n\tyear={2024} }" + pdfurl: https://chemrxiv.org/engage/chemrxiv/article-details/667c2bdd5101a2ffa88fae63 + title: "Bayesian Illumination: Inference and Quality-Diversity Accelerate Generative Molecular Models" + year: 2024 + - abstract: 'As large language models (LLMs) become increasingly prevalent across many diff --git a/add_paper.py b/add_paper.py index fa211e8..3ad22ce 100644 --- a/add_paper.py +++ b/add_paper.py @@ -24,6 +24,7 @@ def clean_string(string): paper_title = sys.argv[i].replace(":", "") print(f"\033[93mprocessing: {paper_title}\033[0m") paper_title_nospace = urllib.parse.quote_plus(paper_title) + paper_title_nospace = paper_title_nospace.replace("-", "+") #print(paper_title_nospace) # URLs to get info from arxiv and crossref urlarxiv = f'http://export.arxiv.org/api/query?search_query=ti:{paper_title_nospace}&start=0&max_results=1&sortBy=relevance&sortOrder=ascending'