Autoregressive latent diffusion for 3D molecule generation

Three-dimensional (3D) molecule generation has been dominated by diffusion models, which achieve strong generation quality but typically require the molecular size to be specified a priori. Recent autoregressive approaches have substantially narrowed the performance gap while naturally supporting variable-length generation and conditioning on partial molecular context. However, balancing unconditional and context-conditioned generation remains challenging. We introduce KRONOS, a latent autoregressive diffusion framework that generates molecules in the latent space of a pre-trained autoencoder, jointly modeling molecular graph topology and geometry, while retaining the flexibility of autoregressive generation. We further introduce a mixed training strategy inspired by Fill-in-the Middle (FIM) paradigm, enabling both unconditional and fragment-conditioned molecular generation within a single left-to-right autoregressive model. Experiments on QM9 and GEOM-Drugs demonstrate that KRONOS achieves leading unconditional generation performance among autoregressive methods, while remaining competitive with diffusion models. Moreover, fragment-conditioned generation is achieved with negligible impact on unconditional generation performance, demonstrating that both generation paradigms can be supported within a single architecture.

NMIRacle: Multi-modal Generative Molecular Elucidation from IR and NMR Spectra

Molecular structure elucidation from spectroscopic data is a long-standing challenge in Chemistry, traditionally requiring expert interpretation. We introduce NMIRacle, a two-stage generative framework that builds upon recent paradigms in AI-driven spectroscopy with minimal assumptions. In the first stage, NMIRacle learns to reconstruct molecular structures from count-aware fragment encodings, which capture both fragment identities and their occurrences. In the second stage, a spectral encoder maps input spectroscopic measurements (IR, 1H-NMR, 13C-NMR) into a latent embedding that conditions the pre-trained generator. This formulation bridges fragment-level chemical modeling with spectral evidence, yielding accurate molecular predictions. Empirical results show that NMIRacle outperforms existing baselines on molecular elucidation, while maintaining robust performance across increasing levels of molecular complexity.

Assessing data-driven predictions of band gap and electrical conductivity for transparent conducting materials

Machine Learning (ML) has offered innovative perspectives for accelerating the discovery of new functional materials, leveraging the increasing availability of material databases. Despite the promising advances, data-driven methods face constraints imposed by the quantity and quality of available data. Moreover, ML is often employed in tandem with simulated datasets originating from density functional theory (DFT), and assessed through in-sample evaluation schemes. This scenario raises questions about the practical utility of ML in uncovering new and significant material classes for industrial applications. Here, we propose a data-driven framework aimed at accelerating the discovery of new transparent conducting materials (TCMs), an important category of semiconductors with a wide range of applications. To mitigate the shortage of available data, we create and validate unique experimental databases, comprising several examples of existing TCMs. We assess state-of-the-art (SOTA) ML models for property prediction from the stoichiometry alone. We propose a bespoke evaluation scheme to provide empirical evidence on the ability of ML to uncover new, previously unseen materials of interest. We test our approach on a list of 55 compositions containing typical elements of known TCMs. Although our study indicates that ML tends to identify new TCMs compositionally similar to those in the training data, we empirically demonstrate that it can highlight material candidates that may have been previously overlooked, offering a systematic approach to identify materials that are likely to display TCMs characteristics.

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

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.