MatBind: A Shared Embedding Space for Multimodal Materials Characterization

Authors: Le Yang, Anoop K. Chandran, Jona Östreicher, Evgenii Sovetkin, Adrian Mirza, Sebastien Bompas, Bashir Kazimi, Pascal Friederich, Stefan Kesselheim, Kevin Maik Jablonka, Stefan Sandfeld

Abstract: Fully characterizing a crystalline material requires integrating heterogeneous data sources -- atomic structures, diffraction patterns, electronic density of states, and natural language -- each of which captures a different facet of the same physical object. In practice, however, these modalities are stored and analyzed in isolation, making it difficult to relate or query materials across represe… ▽ More Fully characterizing a crystalline material requires integrating heterogeneous data sources -- atomic structures, diffraction patterns, electronic density of states, and natural language -- each of which captures a different facet of the same physical object. In practice, however, these modalities are stored and analyzed in isolation, making it difficult to relate or query materials across representational boundaries. We present MatBind, a contrastive learning framework that aligns four materials modalities -- crystal structure, powder X-ray diffraction (pXRD) simulated from structures, density of states (DOS), and text -- into a unified embedding space using crystal structure as the central physical anchor. The framework induces alignment between modalities never explicitly paired during training, enabling emergent zero-shot cross-modal retrieval as a direct consequence of the shared representation. The learned embedding space organizes materials according to physically meaningful properties without explicit supervision, and retrieval performance improves systematically when modalities are combined at query time. These results demonstrate that treating heterogeneous materials data as complementary projections of a single physical reality, rather than as isolated data sources, is not a practical choice but is consistent with the underlying physics. △ Less

Submitted 9 July, 2026; originally announced July 2026.

Reducing cross-sample prediction churn in scientific machine learning

Authors: Gordan Prastalo, Kevin Maik Jablonka

Abstract: Scientific machine learning reports predictive performance. It does not report whether the same prediction would survive a different draw of training data. Across $9$ chemistry benchmarks, two classifiers trained on independent bootstraps of the same training set agree on aggregate accuracy to within $1.3\text{--}4.2$ percentage points but disagree on the class label of $8.0\text{--}21.8\%$ of tes… ▽ More Scientific machine learning reports predictive performance. It does not report whether the same prediction would survive a different draw of training data. Across $9$ chemistry benchmarks, two classifiers trained on independent bootstraps of the same training set agree on aggregate accuracy to within $1.3\text{--}4.2$ percentage points but disagree on the class label of $8.0\text{--}21.8\%$ of test molecules. We call this gap \emph{cross-sample prediction churn}. The standard parameter-side techniques (deep ensembles, MC dropout, stochastic weight averaging) do not reduce this gap; two data-side methods do. The first is $K$-bootstrap bagging, which cuts the rate $40\text{--}54\%$ on every dataset at no accuracy cost ($K{\times}$-ERM compute). The second is \emph{twin-bootstrap}, our proposal: two networks trained jointly on independent bootstraps with a sym-KL consistency loss between their predictions, which at matched $2{\times}$-ERM compute reduces churn a further median $45\%$ beyond bagging-$K{=}2$. Cross-sample prediction churn deserves a column alongside predictive performance in scientific-ML benchmark reports, because without it the parameter-side and data-side methods are indistinguishable on the metric they actually differ on. △ Less

Submitted 13 May, 2026; originally announced May 2026.

Agentic AI Scientists Are Not Built For Autonomous Scientific Discovery

Authors: Harshit Bisht, Vinay Kumar, Kevin Maik Jablonka, Mausam, N. M. Anoop Krishnan

Abstract: A growing body of work pursues AI scientists capable of end-to-end autonomous scientific discovery. This position paper argues that although they already function as co-scientists, agentic AI scientists are not built for autonomous scientific discovery. We identify the following challenges in building and deploying autonomous AI scientists: (1) Problem selection is influenced by the McNamara falla… ▽ More A growing body of work pursues AI scientists capable of end-to-end autonomous scientific discovery. This position paper argues that although they already function as co-scientists, agentic AI scientists are not built for autonomous scientific discovery. We identify the following challenges in building and deploying autonomous AI scientists: (1) Problem selection is influenced by the McNamara fallacy; (2) Agents are built on large language models (LLMs) whose training corpora omit tacit procedural and failure knowledge of laboratory practice; (3) Preference optimisation during post-training compresses output diversity toward consensus; and (4) Most scientific benchmarks measure single-turn prediction accuracy and lack feedback from physical experiments back to the computational model. These challenges are not just questions of scale and scaffolding; they require revisiting fundamental design choices. To build truly autonomous AI scientists, we recommend the use of scientific simulations as verifiers for training, the design of persistent world models that represent the shifting objectives governing real investigations, the establishment of a centralized preregistration repository for all AI-generated hypotheses, and application driven by scientific need rather than tool affordance. △ Less

Submitted 9 May, 2026; originally announced May 2026.

AI scientists produce results without reasoning scientifically

Authors: Martiño Ríos-García, Nawaf Alampara, Chandan Gupta, Indrajeet Mandal, Sajid Mannan, Ali Asghar Aghajani, N. M. Anoop Krishnan, Kevin Maik Jablonka

Abstract: Large language model (LLM)-based systems are increasingly deployed to conduct scientific research autonomously, yet whether their reasoning adheres to the epistemic norms that make scientific inquiry self-correcting is poorly understood. Here, we evaluate LLM-based scientific agents across eight domains, spanning workflow execution to hypothesis-driven inquiry, through more than 25,000 agent runs… ▽ More Large language model (LLM)-based systems are increasingly deployed to conduct scientific research autonomously, yet whether their reasoning adheres to the epistemic norms that make scientific inquiry self-correcting is poorly understood. Here, we evaluate LLM-based scientific agents across eight domains, spanning workflow execution to hypothesis-driven inquiry, through more than 25,000 agent runs and two complementary lenses: (i) a systematic performance analysis that decomposes the contributions of the base model and the agent scaffold, and (ii) a behavioral analysis of the epistemological structure of agent reasoning. We observe that the base model is the primary determinant of both performance and behavior, accounting for 41.4% of explained variance versus 1.5% for the scaffold. Across all configurations, evidence is ignored in 68% of traces, refutation-driven belief revision occurs in 26%, and convergent multi-test evidence is rare. The same reasoning pattern appears whether the agent executes a computational workflow or conducts hypothesis-driven inquiry. They persist even when agents receive near-complete successful reasoning trajectories as context, and the resulting unreliability compounds across repeated trials in epistemically demanding domains. Thus, current LLM-based agents execute scientific workflows but do not exhibit the epistemic patterns that characterize scientific reasoning. Outcome-based evaluation cannot detect these failures, and scaffold engineering alone cannot repair them. Until reasoning itself becomes a training target, the scientific knowledge produced by such agents cannot be justified by the process that generated it. △ Less

Submitted 20 April, 2026; originally announced April 2026.

Clever Materials: When Models Identify Good Materials for the Wrong Reasons

Authors: Kevin Maik Jablonka

Abstract: Machine learning can accelerate materials discovery. Models perform impressively on many benchmarks. However, strong benchmark performance does not imply that a model learned chemistry. I test a concrete alternative hypothesis: that property prediction can be driven by bibliographic confounding. Across five tasks spanning MOFs (thermal and solvent stability), perovskite solar cells (efficiency), b… ▽ More Machine learning can accelerate materials discovery. Models perform impressively on many benchmarks. However, strong benchmark performance does not imply that a model learned chemistry. I test a concrete alternative hypothesis: that property prediction can be driven by bibliographic confounding. Across five tasks spanning MOFs (thermal and solvent stability), perovskite solar cells (efficiency), batteries (capacity), and TADF emitters (emission wavelength), models trained on standard chemical descriptors predict author, journal, and publication year well above chance. When these predicted metadata ("bibliographic fingerprints") are used as the sole input to a second model, performance is sometimes competitive with conventional descriptor-based predictors. These results show that many datasets do not rule out non-chemical explanations of success. Progress requires routine falsification tests (e.g., group/time splits and metadata ablations), datasets designed to resist spurious correlations, and explicit separation of two goals: predictive utility versus evidence of chemical understanding. △ Less

Submitted 18 February, 2026; originally announced February 2026.

Beyond Learning on Molecules by Weakly Supervising on Molecules

Authors: Gordan Prastalo, Kevin Maik Jablonka

Abstract: Molecular representations are inherently task-dependent, yet most pre-trained molecular encoders are not. Task conditioning promises representations that reorganize based on task descriptions, but existing approaches rely on expensive labeled data. We show that weak supervision on programmatically derived molecular motifs is sufficient. Our Adaptive Chemical Embedding Model (ACE-Mol) learns from h… ▽ More Molecular representations are inherently task-dependent, yet most pre-trained molecular encoders are not. Task conditioning promises representations that reorganize based on task descriptions, but existing approaches rely on expensive labeled data. We show that weak supervision on programmatically derived molecular motifs is sufficient. Our Adaptive Chemical Embedding Model (ACE-Mol) learns from hundreds of motifs paired with natural language descriptors that are cheap to compute, trivial to scale. Conventional encoders slowly search the embedding space for task-relevant structure, whereas ACE-Mol immediately aligns its representations with the task. ACE-Mol achieves state-of-the-art performance across molecular property prediction benchmarks with interpretable, chemically meaningful representations. △ Less

Submitted 4 February, 2026; originally announced February 2026.

Semantic Content Determines Algorithmic Performance

Authors: Martiño Ríos-García, Nawaf Alampara, Kevin Maik Jablonka

Abstract: Counting should not depend on what is being counted; more generally, any algorithm's behavior should be invariant to the semantic content of its arguments. We introduce WhatCounts to test this property in isolation. Unlike prior work that conflates semantic sensitivity with reasoning complexity or prompt variation, WhatCounts is atomic: count items in an unambiguous, delimited list with no duplica… ▽ More Counting should not depend on what is being counted; more generally, any algorithm's behavior should be invariant to the semantic content of its arguments. We introduce WhatCounts to test this property in isolation. Unlike prior work that conflates semantic sensitivity with reasoning complexity or prompt variation, WhatCounts is atomic: count items in an unambiguous, delimited list with no duplicates, distractors, or reasoning steps for different semantic types. Frontier LLMs show over 40% accuracy variation depending solely on what is being counted - cities versus chemicals, names versus symbols. Controlled ablations rule out confounds. The gap is semantic, and it shifts unpredictably with small amounts of unrelated fine-tuning. LLMs do not implement algorithms; they approximate them, and the approximation is argument-dependent. As we show with an agentic example, this has implications beyond counting: any LLM function may carry hidden dependencies on the meaning of its inputs. △ Less

Submitted 29 January, 2026; originally announced January 2026.

An autonomous living database for perovskite photovoltaics

Authors: Sherjeel Shabih, Hampus Näsström, Sharat Patil, Asmin Askin, Keely Dodd-Clements, Jessica Helisa Hautrive Rossato, Hugo Gajardoni de Lemos, Yuxin Liu, Florian Mathies, Natalia Maticiuc, Rico Meitzner, Edgar Nandayapa, Juan José Patiño López, Yaru Wang, Lauri Himanen, Eva Unger, T. Jesper Jacobsson, José A. Márquez, Kevin Maik Jablonka

Abstract: Scientific discovery is severely bottlenecked by the inability of manual curation to keep pace with exponential publication rates. This creates a widening knowledge gap. This is especially stark in photovoltaics, where the leading database for perovskite solar cells has been stagnant since 2021 despite massive ongoing research output. Here, we resolve this challenge by establishing an autonomous,… ▽ More Scientific discovery is severely bottlenecked by the inability of manual curation to keep pace with exponential publication rates. This creates a widening knowledge gap. This is especially stark in photovoltaics, where the leading database for perovskite solar cells has been stagnant since 2021 despite massive ongoing research output. Here, we resolve this challenge by establishing an autonomous, self-updating living database (PERLA). Our pipeline integrates large language models with physics-aware validation to extract complex device data from the continuous literature stream, achieving human-level precision (>90%) and eliminating annotator variance. By employing this system on the previously inaccessible post-2021 literature, we uncover critical evolutionary trends hidden by data lag: the field has decisively shifted toward inverted architectures employing self-assembled monolayers and formamidinium-rich compositions, driving a clear trajectory of sustained voltage loss reduction. PERLA transforms static publications into dynamic knowledge resources that enable data-driven discovery to operate at the speed of publication. △ Less

Submitted 25 January, 2026; originally announced January 2026.

General-Purpose Models for the Chemical Sciences: LLMs and Beyond

Authors: Nawaf Alampara, Anagha Aneesh, Martiño Ríos-García, Adrian Mirza, Mara Schilling-Wilhelmi, Ali Asghar Aghajani, Meiling Sun, Gordan Prastalo, Kevin Maik Jablonka

Abstract: Data-driven techniques have a large potential to transform and accelerate the chemical sciences. However, chemical sciences also pose the unique challenge of very diverse, small, fuzzy datasets that are difficult to leverage in conventional machine learning approaches. A new class of models, which can be summarized under the term general-purpose models (GPMs) such as large language models, has sho… ▽ More Data-driven techniques have a large potential to transform and accelerate the chemical sciences. However, chemical sciences also pose the unique challenge of very diverse, small, fuzzy datasets that are difficult to leverage in conventional machine learning approaches. A new class of models, which can be summarized under the term general-purpose models (GPMs) such as large language models, has shown the ability to solve tasks they have not been directly trained on, and to flexibly operate with low amounts of data in different formats. In this review, we discuss fundamental building principles of GPMs and review recent and emerging applications of those models in the chemical sciences across the entire scientific process. While many of these applications are still in the prototype phase, we expect that the increasing interest in GPMs will make many of them mature in the coming years. △ Less

Submitted 24 November, 2025; v1 submitted 10 July, 2025; originally announced July 2025.

ChemPile: A 250GB Diverse and Curated Dataset for Chemical Foundation Models

Authors: Adrian Mirza, Nawaf Alampara, Martiño Ríos-García, Mohamed Abdelalim, Jack Butler, Bethany Connolly, Tunca Dogan, Marianna Nezhurina, Bünyamin Şen, Santosh Tirunagari, Mark Worrall, Adamo Young, Philippe Schwaller, Michael Pieler, Kevin Maik Jablonka

Abstract: Foundation models have shown remarkable success across scientific domains, yet their impact in chemistry remains limited due to the absence of diverse, large-scale, high-quality datasets that reflect the field's multifaceted nature. We present the ChemPile, an open dataset containing over 75 billion tokens of curated chemical data, specifically built for training and evaluating general-purpose mod… ▽ More Foundation models have shown remarkable success across scientific domains, yet their impact in chemistry remains limited due to the absence of diverse, large-scale, high-quality datasets that reflect the field's multifaceted nature. We present the ChemPile, an open dataset containing over 75 billion tokens of curated chemical data, specifically built for training and evaluating general-purpose models in the chemical sciences. The dataset mirrors the human learning journey through chemistry -- from educational foundations to specialized expertise -- spanning multiple modalities and content types including structured data in diverse chemical representations (SMILES, SELFIES, IUPAC names, InChI, molecular renderings), scientific and educational text, executable code, and chemical images. ChemPile integrates foundational knowledge (textbooks, lecture notes), specialized expertise (scientific articles and language-interfaced data), visual understanding (molecular structures, diagrams), and advanced reasoning (problem-solving traces and code) -- mirroring how human chemists develop expertise through diverse learning materials and experiences. Constructed through hundreds of hours of expert curation, the ChemPile captures both foundational concepts and domain-specific complexity. We provide standardized training, validation, and test splits, enabling robust benchmarking. ChemPile is openly released via HuggingFace with a consistent API, permissive license, and detailed documentation. We hope the ChemPile will serve as a catalyst for chemical AI, enabling the development of the next generation of chemical foundation models. △ Less

Submitted 18 May, 2025; originally announced May 2025.

Lessons from the trenches on evaluating machine-learning systems in materials science

Authors: Nawaf Alampara, Mara Schilling-Wilhelmi, Kevin Maik Jablonka

Abstract: Measurements are fundamental to knowledge creation in science, enabling consistent sharing of findings and serving as the foundation for scientific discovery. As machine learning systems increasingly transform scientific fields, the question of how to effectively evaluate these systems becomes crucial for ensuring reliable progress. In this review, we examine the current state and future directi… ▽ More Measurements are fundamental to knowledge creation in science, enabling consistent sharing of findings and serving as the foundation for scientific discovery. As machine learning systems increasingly transform scientific fields, the question of how to effectively evaluate these systems becomes crucial for ensuring reliable progress. In this review, we examine the current state and future directions of evaluation frameworks for machine learning in science. We organize the review around a broadly applicable framework for evaluating machine learning systems through the lens of statistical measurement theory, using materials science as our primary context for examples and case studies. We identify key challenges common across machine learning evaluation such as construct validity, data quality issues, metric design limitations, and benchmark maintenance problems that can lead to phantom progress when evaluation frameworks fail to capture real-world performance needs. By examining both traditional benchmarks and emerging evaluation approaches, we demonstrate how evaluation choices fundamentally shape not only our measurements but also research priorities and scientific progress. These findings reveal the critical need for transparency in evaluation design and reporting, leading us to propose evaluation cards as a structured approach to documenting measurement choices and limitations. Our work highlights the importance of developing a more diverse toolbox of evaluation techniques for machine learning in materials science, while offering insights that can inform evaluation practices in other scientific domains where similar challenges exist. △ Less

Submitted 6 May, 2025; v1 submitted 13 March, 2025; originally announced March 2025.

Probing the limitations of multimodal language models for chemistry and materials research

Authors: Nawaf Alampara, Mara Schilling-Wilhelmi, Martiño Ríos-García, Indrajeet Mandal, Pranav Khetarpal, Hargun Singh Grover, N. M. Anoop Krishnan, Kevin Maik Jablonka

Abstract: Recent advancements in artificial intelligence have sparked interest in scientific assistants that could support researchers across the full spectrum of scientific workflows, from literature review to experimental design and data analysis. A key capability for such systems is the ability to process and reason about scientific information in both visual and textual forms - from interpreting spectro… ▽ More Recent advancements in artificial intelligence have sparked interest in scientific assistants that could support researchers across the full spectrum of scientific workflows, from literature review to experimental design and data analysis. A key capability for such systems is the ability to process and reason about scientific information in both visual and textual forms - from interpreting spectroscopic data to understanding laboratory setups. Here, we introduce MaCBench, a comprehensive benchmark for evaluating how vision-language models handle real-world chemistry and materials science tasks across three core aspects: data extraction, experimental understanding, and results interpretation. Through a systematic evaluation of leading models, we find that while these systems show promising capabilities in basic perception tasks - achieving near-perfect performance in equipment identification and standardized data extraction - they exhibit fundamental limitations in spatial reasoning, cross-modal information synthesis, and multi-step logical inference. Our insights have important implications beyond chemistry and materials science, suggesting that developing reliable multimodal AI scientific assistants may require advances in curating suitable training data and approaches to training those models. △ Less

Submitted 28 February, 2025; v1 submitted 25 November, 2024; originally announced November 2024.

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

Authors: 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 , et al. (119 additional authors not shown)

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) mo… ▽ More 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. △ Less

Submitted 2 January, 2025; v1 submitted 20 November, 2024; originally announced November 2024.

From Text to Insight: Large Language Models for Materials Science Data Extraction

Authors: Mara Schilling-Wilhelmi, Martiño Ríos-García, Sherjeel Shabih, María Victoria Gil, Santiago Miret, Christoph T. Koch, José A. Márquez, Kevin Maik Jablonka

Abstract: The vast majority of materials science knowledge exists in unstructured natural language, yet structured data is crucial for innovative and systematic materials design. Traditionally, the field has relied on manual curation and partial automation for data extraction for specific use cases. The advent of large language models (LLMs) represents a significant shift, potentially enabling efficient ext… ▽ More The vast majority of materials science knowledge exists in unstructured natural language, yet structured data is crucial for innovative and systematic materials design. Traditionally, the field has relied on manual curation and partial automation for data extraction for specific use cases. The advent of large language models (LLMs) represents a significant shift, potentially enabling efficient extraction of structured, actionable data from unstructured text by non-experts. While applying LLMs to materials science data extraction presents unique challenges, domain knowledge offers opportunities to guide and validate LLM outputs. This review provides a comprehensive overview of LLM-based structured data extraction in materials science, synthesizing current knowledge and outlining future directions. We address the lack of standardized guidelines and present frameworks for leveraging the synergy between LLMs and materials science expertise. This work serves as a foundational resource for researchers aiming to harness LLMs for data-driven materials research. The insights presented here could significantly enhance how researchers across disciplines access and utilize scientific information, potentially accelerating the development of novel materials for critical societal needs. △ Less

Submitted 2 December, 2024; v1 submitted 23 July, 2024; originally announced July 2024.

Less can be more for predicting properties with large language models

Authors: Nawaf Alampara, Santiago Miret, Kevin Maik Jablonka

Abstract: Predicting properties from coordinate-category data -- sets of vectors paired with categorical information -- is fundamental to computational science. In materials science, this challenge manifests as predicting properties like formation energies or elastic moduli from crystal structures comprising atomic positions (vectors) and element types (categorical information). While large language models… ▽ More Predicting properties from coordinate-category data -- sets of vectors paired with categorical information -- is fundamental to computational science. In materials science, this challenge manifests as predicting properties like formation energies or elastic moduli from crystal structures comprising atomic positions (vectors) and element types (categorical information). While large language models (LLMs) have increasingly been applied to such tasks, with researchers encoding structural data as text, optimal strategies for achieving reliable predictions remain elusive. Here, we report fundamental limitations in LLM's ability to learn from coordinate information in coordinate-category data. Through systematic experiments using synthetic datasets with tunable coordinate and category contributions, combined with a comprehensive benchmarking framework (MatText) spanning multiple representations and model scales, we find that LLMs consistently fail to capture coordinate information while excelling at category patterns. This geometric blindness persists regardless of model size (up to 70B parameters), dataset scale (up to 2M structures), or text representation strategy. Our findings suggest immediate practical implications: for materials property prediction tasks dominated by structural effects, specialized geometric architectures consistently outperform LLMs by significant margins, as evidenced by a clear "GNN-LM wall" in performance benchmarks. Based on our analysis, we provide concrete guidelines for architecture selection in scientific machine learning, while highlighting the critical importance of understanding model inductive biases when tackling scientific prediction problems. △ Less

Submitted 9 July, 2025; v1 submitted 25 June, 2024; originally announced June 2024.

Are large language models superhuman chemists?

Authors: Adrian Mirza, Nawaf Alampara, Sreekanth Kunchapu, Martiño Ríos-García, Benedict Emoekabu, Aswanth Krishnan, Tanya Gupta, Mara Schilling-Wilhelmi, Macjonathan Okereke, Anagha Aneesh, Amir Mohammad Elahi, Mehrdad Asgari, Juliane Eberhardt, Hani M. Elbeheiry, María Victoria Gil, Maximilian Greiner, Caroline T. Holick, Christina Glaubitz, Tim Hoffmann, Abdelrahman Ibrahim, Lea C. Klepsch, Yannik Köster, Fabian Alexander Kreth, Jakob Meyer, Santiago Miret , et al. (10 additional authors not shown)

Abstract: Large language models (LLMs) have gained widespread interest due to their ability to process human language and perform tasks on which they have not been explicitly trained. However, we possess only a limited systematic understanding of the chemical capabilities of LLMs, which would be required to improve models and mitigate potential harm. Here, we introduce "ChemBench," an automated framework… ▽ More Large language models (LLMs) have gained widespread interest due to their ability to process human language and perform tasks on which they have not been explicitly trained. However, we possess only a limited systematic understanding of the chemical capabilities of LLMs, which would be required to improve models and mitigate potential harm. Here, we introduce "ChemBench," an automated framework for evaluating the chemical knowledge and reasoning abilities of state-of-the-art LLMs against the expertise of chemists. We curated more than 2,700 question-answer pairs, evaluated leading open- and closed-source LLMs, and found that the best models outperformed the best human chemists in our study on average. However, the models struggle with some basic tasks and provide overconfident predictions. These findings reveal LLMs' impressive chemical capabilities while emphasizing the need for further research to improve their safety and usefulness. They also suggest adapting chemistry education and show the value of benchmarking frameworks for evaluating LLMs in specific domains. △ Less

Submitted 1 November, 2024; v1 submitted 1 April, 2024; originally announced April 2024.

14 Examples of How LLMs Can Transform Materials Science and Chemistry: A Reflection on a Large Language Model Hackathon

Authors: Kevin Maik Jablonka, Qianxiang Ai, Alexander Al-Feghali, Shruti Badhwar, Joshua D. Bocarsly, Andres M Bran, Stefan Bringuier, L. Catherine Brinson, Kamal Choudhary, Defne Circi, Sam Cox, Wibe A. de Jong, Matthew L. Evans, Nicolas Gastellu, Jerome Genzling, María Victoria Gil, Ankur K. Gupta, Zhi Hong, Alishba Imran, Sabine Kruschwitz, Anne Labarre, Jakub Lála, Tao Liu, Steven Ma, Sauradeep Majumdar , et al. (28 additional authors not shown)

Abstract: Large-language models (LLMs) such as GPT-4 caught the interest of many scientists. Recent studies suggested that these models could be useful in chemistry and materials science. To explore these possibilities, we organized a hackathon. This article chronicles the projects built as part of this hackathon. Participants employed LLMs for various applications, including predicting properties of mole… ▽ More Large-language models (LLMs) such as GPT-4 caught the interest of many scientists. Recent studies suggested that these models could be useful in chemistry and materials science. To explore these possibilities, we organized a hackathon. This article chronicles the projects built as part of this hackathon. Participants employed LLMs for various applications, including predicting properties of molecules and materials, designing novel interfaces for tools, extracting knowledge from unstructured data, and developing new educational applications. The diverse topics and the fact that working prototypes could be generated in less than two days highlight that LLMs will profoundly impact the future of our fields. The rich collection of ideas and projects also indicates that the applications of LLMs are not limited to materials science and chemistry but offer potential benefits to a wide range of scientific disciplines. △ Less

Submitted 14 July, 2023; v1 submitted 9 June, 2023; originally announced June 2023.

SELFIES and the future of molecular string representations

Authors: Mario Krenn, Qianxiang Ai, Senja Barthel, Nessa Carson, Angelo Frei, Nathan C. Frey, Pascal Friederich, Théophile Gaudin, Alberto Alexander Gayle, Kevin Maik Jablonka, Rafael F. Lameiro, Dominik Lemm, Alston Lo, Seyed Mohamad Moosavi, José Manuel Nápoles-Duarte, AkshatKumar Nigam, Robert Pollice, Kohulan Rajan, Ulrich Schatzschneider, Philippe Schwaller, Marta Skreta, Berend Smit, Felix Strieth-Kalthoff, Chong Sun, Gary Tom , et al. (6 additional authors not shown)

Abstract: Artificial intelligence (AI) and machine learning (ML) are expanding in popularity for broad applications to challenging tasks in chemistry and materials science. Examples include the prediction of properties, the discovery of new reaction pathways, or the design of new molecules. The machine needs to read and write fluently in a chemical language for each of these tasks. Strings are a common tool… ▽ More Artificial intelligence (AI) and machine learning (ML) are expanding in popularity for broad applications to challenging tasks in chemistry and materials science. Examples include the prediction of properties, the discovery of new reaction pathways, or the design of new molecules. The machine needs to read and write fluently in a chemical language for each of these tasks. Strings are a common tool to represent molecular graphs, and the most popular molecular string representation, SMILES, has powered cheminformatics since the late 1980s. However, in the context of AI and ML in chemistry, SMILES has several shortcomings -- most pertinently, most combinations of symbols lead to invalid results with no valid chemical interpretation. To overcome this issue, a new language for molecules was introduced in 2020 that guarantees 100\% robustness: SELFIES (SELF-referencIng Embedded Strings). SELFIES has since simplified and enabled numerous new applications in chemistry. In this manuscript, we look to the future and discuss molecular string representations, along with their respective opportunities and challenges. We propose 16 concrete Future Projects for robust molecular representations. These involve the extension toward new chemical domains, exciting questions at the interface of AI and robust languages and interpretability for both humans and machines. We hope that these proposals will inspire several follow-up works exploiting the full potential of molecular string representations for the future of AI in chemistry and materials science. △ Less

Submitted 31 March, 2022; originally announced April 2022.

A reproducibility study of "Augmenting Genetic Algorithms with Deep Neural Networks for Exploring the Chemical Space"

Authors: Kevin Maik Jablonka, Fergus Mcilwaine, Susana Garcia, Berend Smit, Brian Yoo

Abstract: Nigam et al. reported a genetic algorithm (GA) utilizing the SELFIES representation and also propose an adaptive, neural network-based penalty that is supposed to improve the diversity of the generated molecules. The main claims of the paper are that this GA outperforms other generative techniques (as measured by the penalized logP) and that a neural network-based adaptive penalty increases the di… ▽ More Nigam et al. reported a genetic algorithm (GA) utilizing the SELFIES representation and also propose an adaptive, neural network-based penalty that is supposed to improve the diversity of the generated molecules. The main claims of the paper are that this GA outperforms other generative techniques (as measured by the penalized logP) and that a neural network-based adaptive penalty increases the diversity of the generated molecules. In this work, we investigated the reproducibility of their claims. Overall, we were able to reproduce comparable results using the SELFIES-based GA, but mostly by exploiting deficiencies of the (easily optimizable) fitness function (i.e., generating long, sulfur containing chains). In addition, we reproduce results showing that the discriminator can be used to bias the generation of molecules to ones that are similar to the reference set. Lastly, we attempted to quantify the evolution of the diversity, understand the influence of some hyperparameters, and propose improvements to the adaptive penalty. △ Less

Submitted 10 February, 2021; v1 submitted 1 February, 2021; originally announced February 2021.

Big-Data Science in Porous Materials: Materials Genomics and Machine Learning

Authors: Kevin Maik Jablonka, Daniele Ongari, Seyed Mohamad Moosavi, Berend Smit

Abstract: By combining metal nodes with organic linkers we can potentially synthesize millions of possible metal organic frameworks (MOFs). At present, we have libraries of over ten thousand synthesized materials and millions of in-silico predicted materials. The fact that we have so many materials opens many exciting avenues to tailor make a material that is optimal for a given application. However, from a… ▽ More By combining metal nodes with organic linkers we can potentially synthesize millions of possible metal organic frameworks (MOFs). At present, we have libraries of over ten thousand synthesized materials and millions of in-silico predicted materials. The fact that we have so many materials opens many exciting avenues to tailor make a material that is optimal for a given application. However, from an experimental and computational point of view we simply have too many materials to screen using brute-force techniques. In this review, we show that having so many materials allows us to use big-data methods as a powerful technique to study these materials and to discover complex correlations. The first part of the review gives an introduction to the principles of big-data science. We emphasize the importance of data collection, methods to augment small data sets, how to select appropriate training sets. An important part of this review are the different approaches that are used to represent these materials in feature space. The review also includes a general overview of the different ML techniques, but as most applications in porous materials use supervised ML our review is focused on the different approaches for supervised ML. In particular, we review the different method to optimize the ML process and how to quantify the performance of the different methods. In the second part, we review how the different approaches of ML have been applied to porous materials. In particular, we discuss applications in the field of gas storage and separation, the stability of these materials, their electronic properties, and their synthesis. The range of topics illustrates the large variety of topics that can be studied with big-data science. Given the increasing interest of the scientific community in ML, we expect this list to rapidly expand in the coming years. △ Less

Submitted 8 June, 2020; v1 submitted 18 January, 2020; originally announced January 2020.