Hannes Schulz

Abstract The design of functional materials with desired properties is essential in driving technological advances in areas such as energy storage, catalysis and carbon capture 1–3 . Generative models accelerate materials design by directly generating new materials given desired property constraints, but current methods have a low success rate in proposing stable crystals or can satisfy only a limited set of property constraints 4–11 . Here we present MatterGen, a model that generates stable, diverse inorganic materials across the periodic table and can further be fine-tuned to steer the generation towards a broad range of property constraints. Compared with previous generative models 4,12 , structures produced by MatterGen are more than twice as likely to be new and stable, and more than ten times closer to the local energy minimum. After fine-tuning, MatterGen successfully generates stable, new materials with desired chemistry, symmetry and mechanical, electronic and magnetic properties. As a proof of concept, we synthesize one of the generated structures and measure its property value to be within 20% of our target. We believe that the quality of generated materials and the breadth of abilities of MatterGen represent an important advancement towards creating a foundational generative model for materials design.

Object recognition and pose estimation from RGB-D images are important tasks for manipulation robots which can be learned from examples. Creating and annotating datasets for learning is expensive, however. We address this problem with transfer learning from deep convolutional neural networks (CNN) that are pre-trained for image categorization and provide a rich, semantically meaningful feature set. We incorporate depth information, which the CNN was not trained with, by rendering objects from a canonical perspective and colorizing the depth channel according to distance from the object center. We evaluate our approach on the Washington RGB-D Objects dataset, where we find that the generated feature set naturally separates classes and instances well and retains pose manifolds. We outperform state-of-the-art on a number of subtasks and show that our approach can yield superior results when only little training data is available.

This paper proposes a new dataset, Frames, composed of 1369 human-human dialogues with an average of 15 turns per dialogue.This corpus contains goal-oriented dialogues between users who are given some constraints to book a trip and assistants who search a database to find appropriate trips.The users exhibit complex decision-making behaviour which involve comparing trips, exploring different options, and selecting among the trips that were discussed during the dialogue.To drive research on dialogue systems towards handling such behaviour, we have annotated and released the dataset and we propose in this paper a task called frame tracking.This task consists of keeping track of different semantic frames throughout each dialogue.We propose a rule-based baseline and analyse the frame tracking task through this baseline.

Following the sequence and structure revolutions, predicting functionally relevant protein structure changes at scale remains an outstanding challenge. We introduce BioEmu, a deep learning system that emulates protein equilibrium ensembles by generating thousands of statistically independent structures per hour on a single graphics processing unit (GPU). BioEmu integrates more than 200 milliseconds of molecular dynamics (MD) simulations, static structures, and experimental protein stabilities using new training algorithms. It captures diverse functional motions-including cryptic pocket formation, local unfolding, and domain rearrangements-and predicts relative free energies with 1 kilocalorie per mole accuracy compared with millisecond-scale MD and experimental data. BioEmu provides mechanistic insights by jointly modeling structural ensembles and thermodynamic properties. This approach amortizes the cost of MD and experimental data generation, demonstrating a scalable path toward understanding and designing protein function.

Automated metrics such as BLEU are widely used in the machine translation literature. They have also been used recently in the dialogue community for evaluating dialogue response generation. However, previous work in dialogue response generation has shown that these metrics do not correlate strongly with human judgment in the non task-oriented dialogue setting. Task-oriented dialogue responses are expressed on narrower domains and exhibit lower diversity. It is thus reasonable to think that these automated metrics would correlate well with human judgment in the task-oriented setting where the generation task consists of translating dialogue acts into a sentence. We conduct an empirical study to confirm whether this is the case. Our findings indicate that these automated metrics have stronger correlation with human judgments in the task-oriented setting compared to what has been observed in the non task-oriented setting. We also observe that these metrics correlate even better for datasets which provide multiple ground truth reference sentences. In addition, we show that some of the currently available corpora for task-oriented language generation can be solved with simple models and advocate for more challenging datasets.