Searcharxiv⌕ Search
Home/Archive/arXiv

arXiv · 2411.15221

Reflections from the 2024 Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistry

Yoel Zimmermann·Adib Bazgir·Zartashia Afzal·Fariha Agbere·Qianxiang Ai·Nawaf Alampara·Alexander Al-Feghali·Mehrad Ansari·Dmytro Antypov·Amro Aswad·Jiaru Bai·Viktoriia Baibakova·Devi Dutta Biswajeet·Erik Bitzek·Joshua D. Bocarsly·Anna Borisova·Andres M Bran·L. Catherine Brinson·Marcel Moran Calderon·Alessandro Canalicchio·Victor Chen·Yuan Chiang·Defne Circi·Benjamin Charmes·Vikrant Chaudhary·Zizhang Chen·Min-Hsueh Chiu·Judith Clymo·Kedar Dabhadkar·Nathan Daelman·Archit Datar·Wibe A. de Jong·Matthew L. Evans·Maryam Ghazizade Fard·Giuseppe Fisicaro·Abhijeet Sadashiv Gangan·Janine George·Jose D. Cojal Gonzalez·Michael Götte·Ankur K. Gupta·Hassan Harb·Pengyu Hong·Abdelrahman Ibrahim·Ahmed Ilyas·Alishba Imran·Kevin Ishimwe·Ramsey Issa·Kevin Maik Jablonka·Colin Jones·Tyler R. Josephson·Greg Juhasz·Sarthak Kapoor·Rongda Kang·Ghazal Khalighinejad·Sartaaj Khan·Sascha Klawohn·Suneel Kuman·Alvin Noe Ladines·Sarom Leang·Magdalena Lederbauer·Sheng-Lun·Liao·Hao Liu·Xuefeng Liu·Stanley Lo·Sandeep Madireddy·Piyush Ranjan Maharana·Shagun Maheshwari·Soroush Mahjoubi·José A. Márquez·Rob Mills·Trupti Mohanty·Bernadette Mohr·Seyed Mohamad Moosavi·Alexander Moßhammer·Amirhossein D. Naghdi·Aakash Naik·Oleksandr Narykov·Hampus Näsström·Xuan Vu Nguyen·Xinyi Ni·Dana O'Connor·Teslim Olayiwola·Federico Ottomano·Aleyna Beste Ozhan·Sebastian Pagel·Chiku Parida·Jaehee Park·Vraj Patel·Elena Patyukova·Martin Hoffmann Petersen·Luis Pinto·José M. Pizarro·Dieter Plessers·Tapashree Pradhan·Utkarsh Pratiush·Charishma Puli·Andrew Qin·Mahyar Rajabi·Francesco Ricci
View original source ↗Read source document ↗Export metadata ↓

Abstract

Here, we present the outcomes from the second Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistry, which engaged participants across global hybrid locations, resulting in 34 team submissions. The submissions spanned seven key application areas and demonstrated the diverse utility of LLMs for applications in (1) molecular and material property prediction; (2) molecular and material design; (3) automation and novel interfaces; (4) scientific communication and education; (5) research data management and automation; (6) hypothesis generation and evaluation; and (7) knowledge extraction and reasoning from scientific literature. Each team submission is presented in a summary table with links to the code and as brief papers in the appendix. Beyond team results, we discuss the hackathon event and its hybrid format, which included physical hubs in Toronto, Montreal, San Francisco, Berlin, Lausanne, and Tokyo, alongside a global online hub to enable local and virtual collaboration. Overall, the event highlighted significant improvements in LLM capabilities since the previous year's hackathon, suggesting continued expansion of LLMs for applications in materials science and chemistry research. These outcomes demonstrate the dual utility of LLMs as both multipurpose models for diverse machine learning tasks and platforms for rapid prototyping custom applications in scientific research.

Explore related subjects

cs.LGcond-mat.mtrl-sciphysics.chem-ph

Keep this discovery

BibTeXRIS

Yoel Zimmermann, Adib Bazgir, Zartashia Afzal, Fariha Agbere, Qianxiang Ai, Nawaf Alampara, Alexander Al-Feghali, Mehrad Ansari, Dmytro Antypov, Amro Aswad, Jiaru Bai, Viktoriia Baibakova, Devi Dutta Biswajeet, Erik Bitzek, Joshua D. Bocarsly, Anna Borisova, Andres M Bran, L. Catherine Brinson, Marcel Moran Calderon, Alessandro Canalicchio, Victor Chen, Yuan Chiang, Defne Circi, Benjamin Charmes, Vikrant Chaudhary, Zizhang Chen, Min-Hsueh Chiu, Judith Clymo, Kedar Dabhadkar, Nathan Daelman, Archit Datar, Wibe A. de Jong, Matthew L. Evans, Maryam Ghazizade Fard, Giuseppe Fisicaro, Abhijeet Sadashiv Gangan, Janine George, Jose D. Cojal Gonzalez, Michael Götte, Ankur K. Gupta, Hassan Harb, Pengyu Hong, Abdelrahman Ibrahim, Ahmed Ilyas, Alishba Imran, Kevin Ishimwe, Ramsey Issa, Kevin Maik Jablonka, Colin Jones, Tyler R. Josephson, Greg Juhasz, Sarthak Kapoor, Rongda Kang, Ghazal Khalighinejad, Sartaaj Khan, Sascha Klawohn, Suneel Kuman, Alvin Noe Ladines, Sarom Leang, Magdalena Lederbauer, Sheng-Lun, Liao, Hao Liu, Xuefeng Liu, Stanley Lo, Sandeep Madireddy, Piyush Ranjan Maharana, Shagun Maheshwari, Soroush Mahjoubi, José A. Márquez, Rob Mills, Trupti Mohanty, Bernadette Mohr, Seyed Mohamad Moosavi, Alexander Moßhammer, Amirhossein D. Naghdi, Aakash Naik, Oleksandr Narykov, Hampus Näsström, Xuan Vu Nguyen, Xinyi Ni, Dana O'Connor, Teslim Olayiwola, Federico Ottomano, Aleyna Beste Ozhan, Sebastian Pagel, Chiku Parida, Jaehee Park, Vraj Patel, Elena Patyukova, Martin Hoffmann Petersen, Luis Pinto, José M. Pizarro, Dieter Plessers, Tapashree Pradhan, Utkarsh Pratiush, Charishma Puli, Andrew Qin, Mahyar Rajabi, Francesco Ricci. 2024-11-20. Reflections from the 2024 Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistry. https://arxiv.org/abs/2411.15221

Cite the original work for its findings. Save a collection to share your selection of sources.

KEEP EXPLORING

Related papers

arXiv2026

AUC Maximization from Biased Positive-unlabeled Data with Confidence

Maximizing the area under the receiver operating characteristic curve (AUC) is a standard approach to imbalanced binary classification. Although positive and negative data are required for maximizing the AUC, negative data are often difficult to collect in some real-world applications due to privacy concerns or the need for specialized expertise to annotate them. Thus, AUC maximization from positive and unlabeled (PU) data has been attracting attention. Existing methods assume that labeled positive data are unbiased samples from the true positive distribution. However, this ideal assumption is often violated in practice. In this paper, we propose a method to maximize the AUC from biased PU data. To address the bias, our key idea is to exploit {\it confidence}, i.e., the probability that an instance is positive, associated with the small number of labeled positive data. We derive an estimator of the AUC risk using biased PU data with confidence, enabling AUC maximization under such bias. We further show that the rewritten AUC risk induces a Bayes-optimal AUC ranking even when the available confidence is any strictly increasing transformation of the true posterior probability. We experimentally show the effectiveness of our method on eight real-world datasets.

cs.LG↗
arXiv2026

Measuring the Value of World-Model Updates: A Counterfactual Utility Protocol for Continual Adaptation

Continual world models must decide whether new data justify changing the model. Fixed replay schedules and prediction-error triggers specify when to update, but neither reveals the value of an individual update: one deployment run cannot show how the same model would have performed at that moment had it held its parameters. We introduce the fork ledger, which branches a deployment stream at pre-registered decision points into matched update and hold continuations under common random numbers. It evaluates both continuations on the same episodes and records $\Delta R = R_{\mathrm{update}} - R_{\mathrm{hold}}$. Always applying one fixed update mechanism lowers return on all three simulated control tasks: CartPole ($-144.0$; checkpoint-bootstrap $95\%$ CI $[-185.4,-116.1]$, against a converged return near $650$), Walker ($-82.8$; $[-101.1,-61.7]$) and Cheetah ($-18.6$; $[-29.0,-6.6]$). Divergence is an outcome of applying the update, so the estimand counts every attempted fork; restricted to the $693$ of $720$ that did not collapse, CartPole and Walker are unchanged in sign ($-113.4$ and $-82.1$) and Cheetah becomes unresolved ($-3.9$; $[-17.5,+13.0]$). The task is the unit of inference: each contributes $240$ attempted forks over five pretrained checkpoints crossed with two drift directions. The ledger makes counterfactual utility observable for a fixed mechanism, allowing triggers to be judged by the updates they select rather than by surprise detection alone.

cs.LG↗
arXiv2026

When More Is Not Better: Component Anti-Synergy in a P300 Speller

P300 brain-computer interface (BCI) spellers can provide hands-free communication for people with severe motor impairments. Modern pipelines combine multiple individually promising components, often assuming that 'more-is-better'. We tested this assumption using a four-component full-factorial experiment varying the inclusion of Euclidean Alignment (EA), xDAWN spatial filtering, subject calibration, and language model priors on a public P300 dataset. Performance was evaluated using accuracy, repetitions, and information transfer rate (ITR) with mixed-effects models. Results show that the value of components is conditional rather than additive. Calibration was the strongest singular contributor, while EA compensated for its absence in zero-calibration settings. Adding independently useful components could also reduce performance, revealing component anti-synergy. Contrary to conventional wisdom, LM support was not universally beneficial: its effect depends strongly on the strength of the underlying EEG pipeline, while results from a larger LM showed a similar pattern. Together, these findings challenge maximal 'all-on' pipeline design and highlight the value of selecting spatial and language-support components according to the quality of available EEG evidence.

cs.LG↗