As recommended by the NeurIPS dataset and benchmark track, we documented QM1B and intended uses through the Datasheets for Datasets framework [1]. The goal of dataset datasheets as outlined by [1] is to provide a standardized process for documentating datasets. The authors of [1] present a list of carefully selected questions which dataset authors should answer. We hope our answers to these questions will facilitate better communication between us (the dataset creators) and future users of QM1B. For what purpose was the dataset created? Prior gaussian-based Density Functional Theory (DFT) datasets contained fewer than 20 million training examples.

Hydrogen produces only water emissions, plus the fuel-cell trucks are quick. Breakthroughs, discoveries, and DIY tips sent six days a week. Filling up a hydrogen tank is much like filling up a gas-powered car in both the basic experience and in the time it takes. That's been a major barrier for EVs thus far; adding 20 minutes or more for each recharge on a road trip is not nearly as appealing as pulling up to a Chevron station and getting out of there in a few minutes. However, hydrogen hasn't yet caught on as a large-scale solution largely due to funding, even though even the US Department of Energy says it has "several benefits over conventional combustion-based technologies currently used in many power plants and vehicles."

A group of quantum physicists at Spanish firm Multiverse Computing claims to have created a version of the powerful reasoning AI model DeepSeek R1 that strips out the censorship built into the original by its Chinese creators. In China, AI companies are subject to rules and regulations meant to ensure that content output aligns with laws and "socialist values." As a result, companies build in layers of censorship when training the AI systems. When asked questions that are deemed "politically sensitive," the models often refuse to answer or provide talking points straight from state propaganda. Multiverse Computing specializes in quantum-inspired AI techniques, which it used to create DeepSeek R1 Slim, a model that is 55% smaller but performs almost as well as the original model. It allowed them to identify and remove Chinese censorship so that the model answered sensitive questions in much the same way as Western models.

We got a sneak peek inside Found Energy's lab, just as it gears up to supply heat and hydrogen to its first customer. The crushed-up soda can disappears in a cloud of steam and--though it's not visible--hydrogen gas. "I can just keep this reaction going by adding more water," says Peter Godart, squirting some into the steaming beaker. "This is room-temperature water, and it's immediately boiling. Doing this on your stove would be slower than this." Godart is the founder and CEO of Found Energy, a startup in Boston that aims to harness the energy in scraps of aluminum metal to power industrial processes without fossil fuels.

As recommended by the NeurIPS dataset and benchmark track, we documented QM1B and intended uses through the Datasheets for Datasets framework [1]. The goal of dataset datasheets as outlined by [1] is to provide a standardized process for documentating datasets. The authors of [1] present a list of carefully selected questions which dataset authors should answer. We hope our answers to these questions will facilitate better communication between us (the dataset creators) and future users of QM1B. For what purpose was the dataset created? Prior gaussian-based Density Functional Theory (DFT) datasets contained fewer than 20 million training examples.

Analysis by researchers at the University of Bern suggests that water and other volatile compounds arrived on Earth from outer space--specifically via a collision with a Mars-sized planet billions of years ago. Many scientists believe that in its infancy, Earth collided with another world the size of Mars, and that instead of being destroyed, it was transformed, incorporating the mass of that foreign body to become the planet we know. Recent research adds another layer of relevance to that hypothesized cosmic event: Scientists believe that without that other body, the basic conditions for life to emerge on Earth might never have appeared. A team from the University of Bern in Switzerland argues that, due to its proximity to the sun, the proto-Earth that existed before this potential collision lost the volatile elements essential to form complex molecules. Any hydrogen, carbon, or sulfur, their analysis suggests, evaporated in just the first 3 million years after proto-Earth's formation.

Generative models of 3D molecular structure play a rapidly growing role in the design and simulation of molecules. Diffusion models currently dominate the space of 3D molecule generation, while autoregressive models have trailed behind. In this work, we present Quetzal, a simple but scalable autoregressive model that builds molecules atom-by-atom in 3D. Treating each molecule as an ordered sequence of atoms, Quetzal combines a causal transformer that predicts the next atom's discrete type with a smaller Diffusion MLP that models the continuous next-position distribution. Compared to existing autoregressive baselines, Quetzal achieves substantial improvements in generation quality and is competitive with the performance of state-of-the-art diffusion models. In addition, by reducing the number of expensive forward passes through a dense transformer, Quetzal enables significantly faster generation speed, as well as exact divergence-based likelihood computation. Finally, without any architectural changes, Quetzal natively handles variable-size tasks like hydrogen decoration and scaffold completion. We hope that our work motivates a perspective on scalability and generality for generative modelling of 3D molecules.

The hydrogen trapping behaviour of metallic alloys is generally characterised using Thermal Desorption Spectroscopy (TDS). However, as an indirect method, extracting key parameters (trap binding energies and densities) remains a significant challenge. To address these limitations, this work introduces a machine learning-based scheme for parameter identification from TDS spectra. A multi-Neural Network (NN) model is developed and trained exclusively on synthetic data to predict trapping parameters directly from experimental data. The model comprises two multi-layer, fully connected, feed-forward NNs trained with backpropagation. The first network (classification model) predicts the number of distinct trap types. The second network (regression model) then predicts the corresponding trap densities and binding energies. The NN architectures, hyperparameters, and data pre-processing were optimised to minimise the amount of training data. The proposed model demonstrated strong predictive capabilities when applied to three tempered martensitic steels of different compositions. The code developed is freely provided.

This paper addresses the challenges of creating efficient and high-quality datasets for machine learning potential functions. We present a novel approach, termed DV-LAE (Difference Vectors based on Local Atomic Environments), which utilizes the properties of atomic local environments and employs histogram statistics to generate difference vectors. This technique facilitates dataset screening and optimization, effectively minimizing redundancy while maintaining data diversity. We have validated the optimized datasets in high-temperature and high-pressure hydrogen systems as well as the {\alpha}-Fe/H binary system, demonstrating a significant reduction in computational resource usage without compromising prediction accuracy. Additionally, our method has revealed new structures that emerge during simulations but were underrepresented in the initial training datasets. The redundancy in the datasets and the distribution of these new structures can be visually analyzed through the visualization of difference vectors. This approach enhances our understanding of the characteristics of these newly formed structures and their impact on physical processes.

Accurate determination of the equation of state of dense hydrogen is essential for understanding gas giants. Currently, there is still no consensus on methods for calculating its entropy, which play a fundamental role and can result in qualitatively different predictions for Jupiter's interior. Here, we investigate various aspects of entropy calculation for dense hydrogen based on ab initio molecular dynamics simulations. Specifically, we employ the recently developed flow matching method to validate the accuracy of the traditional thermodynamic integration approach. We then clearly identify pitfalls in previous attempts and propose a reliable framework for constructing the hydrogen equation of state, which is accurate and thermodynamically consistent across a wide range of temperature and pressure conditions. This allows us to conclusively address the long-standing discrepancies in Jupiter's adiabat among earlier studies, demonstrating the potential of our approach for providing reliable equations of state of diverse materials.