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Object placement in robotic tasks is inherently challenging due to the diversity of object geometries and placement configurations. To address this, we propose AnyPlace, a two-stage method trained entirely on synthetic data, capable of predicting a wide range of feasible placement poses for real-world tasks. Our key insight is that by leveraging a Vision-Language Model (VLM) to identify rough placement locations, we focus only on the relevant regions for local placement, which enables us to train the low-level placement-pose-prediction model to capture diverse placements efficiently. For training, we generate a fully synthetic dataset of randomly generated objects in different placement configurations (insertion, stacking, hanging) and train local placement-prediction models. We conduct extensive evaluations in simulation, demonstrating that our method outperforms baselines in terms of success rate, coverage of possible placement modes, and precision. In real-world experiments, we show how our approach directly transfers models trained purely on synthetic data to the real world, where it successfully performs placements in scenarios where other models struggle -- such as with varying object geometries, diverse placement modes, and achieving high precision for fine placement. More at: https://any-place.github.io.

Recent advancements in machine learning (ML) for materials have demonstrated that "simple" materials representations (e.g., the chemical formula alone without structural information) can sometimes achieve competitive property prediction performance in common-tasks. Our physics-based intuition would suggest that such representations are "incomplete", which indicates a gap in our understanding. This work proposes a tomographic interpretation of structure-property relations of materials to bridge that gap by defining what is a material representation, material properties, the material and the relationships between these three concepts using ideas from information theory. We verify this framework performing an exhaustive comparison of property-augmented representations on a range of material's property prediction objectives, providing insight into how different properties can encode complementary information.

Quantum computing is entering a transformative phase with the emergence of logical quantum processors, which hold the potential to tackle complex problems beyond classical capabilities. While significant progress has been made, applying quantum algorithms to real-world problems remains challenging. Hybrid quantum-classical techniques have been explored to bridge this gap, but they often face limitations in expressiveness, trainability, or scalability. In this work, we introduce conditional Generative Quantum Eigensolver (conditional-GQE), a context-aware quantum circuit generator powered by an encoder-decoder Transformer. Focusing on combinatorial optimization, we train our generator for solving problems with up to 10 qubits, exhibiting nearly perfect performance on new problems. By leveraging the high expressiveness and flexibility of classical generative models, along with an efficient preference-based training scheme, conditional-GQE provides a generalizable and scalable framework for quantum circuit generation. Our approach advances hybrid quantum-classical computing and contributes to accelerate the transition toward fault-tolerant quantum computing., Comment: 26 pages, 12 figures

This article presents a Non-negative Tensor Factorization based method for sound source separation from Ambisonic microphone signals. The proposed method enables the use of prior knowledge about the Directions-of-Arrival (DOAs) of the sources, incorporated through a constraint on the Spatial Covariance Matrix (SCM) within a Maximum a Posteriori (MAP) framework. Specifically, this article presents a detailed derivation of four algorithms that are based on two types of cost functions, namely the squared Euclidean distance and the Itakura-Saito divergence, which are then combined with two prior probability distributions on the SCM, that is the Wishart and the Inverse Wishart. The experimental evaluation of the baseline Maximum Likelihood (ML) and the proposed MAP methods is primarily based on first-order Ambisonic recordings, using four different source signal datasets, three with musical pieces and one containing speech utterances. We consider under-determined, determined, as well as over-determined scenarios by separating two, four and six sound sources, respectively. Furthermore, we evaluate the proposed algorithms for different spherical harmonic orders and at different reverberation time levels, as well as in non-ideal prior knowledge conditions, for increasingly more corrupted DOAs. Overall, in comparison with beamforming and a state-of-the-art separation technique, as well as the baseline ML methods, the proposed MAP approach offers superior separation performance in a variety of scenarios, as shown by the analysis of the experimental evaluation results, in terms of the standard objective separation measures, such as the SDR, ISR, SIR and SAR.

Molecular structure elucidation is a fundamental step in understanding chemical phenomena, with applications in identifying molecules in natural products, lab syntheses, forensic samples, and the interstellar medium. We consider the task of predicting a molecule's all-atom 3D structure given only its molecular formula and moments of inertia, motivated by the ability of rotational spectroscopy to measure these moments. While existing generative models can conditionally sample 3D structures with approximately correct moments, this soft conditioning fails to leverage the many digits of precision afforded by experimental rotational spectroscopy. To address this, we first show that the space of $n$-atom point clouds with a fixed set of moments of inertia is embedded in the Stiefel manifold $\mathrm{St}(n, 4)$. We then propose Stiefel Flow Matching as a generative model for elucidating 3D structure under exact moment constraints. Additionally, we learn simpler and shorter flows by finding approximate solutions for equivariant optimal transport on the Stiefel manifold. Empirically, enforcing exact moment constraints allows Stiefel Flow Matching to achieve higher success rates and faster sampling than Euclidean diffusion models, even on high-dimensional manifolds corresponding to large molecules in the GEOM dataset.

Fully automated self-driving laboratories are promising to enable high-throughput and large-scale scientific discovery by reducing repetitive labour. However, effective automation requires deep integration of laboratory knowledge, which is often unstructured, multimodal, and difficult to incorporate into current AI systems. This paper introduces the k-agents framework, designed to support experimentalists in organizing laboratory knowledge and automating experiments with agents. Our framework employs large language model-based agents to encapsulate laboratory knowledge including available laboratory operations and methods for analyzing experiment results. To automate experiments, we introduce execution agents that break multi-step experimental procedures into state machines, interact with other agents to execute each step and analyze the experiment results. The analyzed results are then utilized to drive state transitions, enabling closed-loop feedback control. To demonstrate its capabilities, we applied the agents to calibrate and operate a superconducting quantum processor, where they autonomously planned and executed experiments for hours, successfully producing and characterizing entangled quantum states at the level achieved by human scientists. Our knowledge-based agent system opens up new possibilities for managing laboratory knowledge and accelerating scientific discovery.

Vibronic interactions between nuclear motion and electronic states are critical for the accurate modeling of photochemistry. However, accurate simulations of fully quantum non-adiabatic dynamics are often prohibitively expensive for classical methods beyond small systems. In this work, we present a quantum algorithm based on product formulas for simulating time evolution under a general vibronic Hamiltonian in real space, capable of handling an arbitrary number of electronic states and vibrational modes. We develop the first trotterization scheme for vibronic Hamiltonians beyond two electronic states and introduce an array of optimization techniques for the exponentiation of each fragment in the product formula, resulting in a remarkably low cost of implementation. To demonstrate practical relevance, we outline a proof-of-principle integration of our algorithm into a materials discovery pipeline for designing more efficient singlet fission-based organic solar cells. Based on commutator bounds, we estimate that a $100$ femtosecond evolution using a second-order Trotter product formula of a $4$-state model of an anthracene-fullerene interface requires $117$ qubits and $1.5 \times 10^7$ Toffoli gates in a reduced dimensionality of $11$ modes. In its full dimensionality of $246$ modes, it requires $1065$ qubits and $2.7 \times 10^9$ Toffoli gates.

Artificial intelligence (AI) advancements over the past few years have had an unprecedented and revolutionary impact across everyday application areas. Its significance also extends to technical challenges within science and engineering, including the nascent field of quantum computing (QC). The counterintuitive nature and high-dimensional mathematics of QC make it a prime candidate for AI's data-driven learning capabilities, and in fact, many of QC's biggest scaling challenges may ultimately rest on developments in AI. However, bringing leading techniques from AI to QC requires drawing on disparate expertise from arguably two of the most advanced and esoteric areas of computer science. Here we aim to encourage this cross-pollination by reviewing how state-of-the-art AI techniques are already advancing challenges across the hardware and software stack needed to develop useful QC - from device design to applications. We then close by examining its future opportunities and obstacles in this space., Comment: 42 pages, 7 figures, 2 tables

Solving linear systems of equations plays a fundamental role in numerous computational problems from different fields of science. The widespread use of numerical methods to solve these systems motivates investigating the feasibility of solving linear systems problems using quantum computers. In this work, we provide a survey of the main advances in quantum linear systems algorithms, together with some applications. We summarize and analyze the main ideas behind some of the algorithms for the quantum linear systems problem in the literature. The analysis begins by examining the Harrow-Hassidim-Lloyd (HHL) solver. We note its limitations and reliance on computationally expensive quantum methods, then highlight subsequent research efforts which aimed to address these limitations and optimize runtime efficiency and precision via various paradigms. We focus in particular on the post-HHL enhancements which have paved the way towards optimal lower bounds with respect to error tolerance and condition number. By doing so, we propose a taxonomy that categorizes these studies. Furthermore, by contextualizing these developments within the broader landscape of quantum computing, we explore the foundational work that have inspired and informed their development, as well as subsequent refinements. Finally, we discuss the potential applications of these algorithms in differential equations, quantum machine learning, and many-body physics., Comment: 42 pages, 7 figures

Deneb, the prototype alpha Cygni variable, is a blue-white supergiant that shows irregular variability with quasi-period around 12 days in brightness and radial velocity. Abt et al. (2023) found that larger amplitude 12-day variations appear to resume abruptly and at an arbitrary phase and damp out after several cycles, with an interval of around 70 days between these resumptions. Here we make use of an 8.6-year photometric data set for Deneb from the Solar Mass Ejection Imager (SMEI) to better characterize this behavior. We find that the interval between pulsation resumptions is not exact, with the most common intervals between 100 and 120 days. Sometimes one or more intervals are skipped. We also examine AAVSO and Transiting Exoplanet Survey Satellite (TESS) light curves for alpha Cyg variables Rigel, Saiph, and Alnilam in Orion, Aludra in Canis Major, and 6 Cas to compare with the behavior of alpha Cyg. Except for 6 Cas, the time series are too short, or the observations too infrequent to draw any conclusions about similarities between the behavior of these stars and alpha Cyg. We also summarize results of evolution and pulsation modeling for Deneb and alpha Cyg variables from the literature. The alpha Cyg variables may not be a homogenous group with a common mechanism for their variability. It has not been determined whether they are on the first crossing of the Hertzsprung-Russell diagram toward the red supergiant phase or are on their second crossing after having been red supergiants. Future plans include examining BRITE Constellation data for Deneb, processing SMEI data for other bright alpha Cyg variables, and comparing 6 Cas light curves from AAVSO and TESS data taken concurrently., Comment: 9 pages, 18 figures, submitted to Proceedings for the 43rd Annual Conference of the Society for Astronomical Sciences SAS-2024 Symposium on Telescope Science, eds. John C. Martin, Robert K. Buchheim, Robert M. Gill, Wayne Green, and John Menke, https://socastrosci.org/wp-content/uploads/2024/08/2024-Proceedings_Ver1.3d.pdf

The feasibility of variational quantum algorithms, the most popular correspondent of neural networks on noisy, near-term quantum hardware, is highly impacted by the circuit depth of the involved parametrized quantum circuits (PQCs). Higher depth increases expressivity, but also results in a detrimental accumulation of errors. Furthermore, the number of parameters involved in the PQC significantly influences the performance through the necessary number of measurements to evaluate gradients, which scales linearly with the number of parameters. Motivated by this, we look at deep equilibrium models (DEQs), which mimic an infinite-depth, weight-tied network using a fraction of the memory by employing a root solver to find the fixed points of the network. In this work, we present Quantum Deep Equilibrium Models (QDEQs): a training paradigm that learns parameters of a quantum machine learning model given by a PQC using DEQs. To our knowledge, no work has yet explored the application of DEQs to QML models. We apply QDEQs to find the parameters of a quantum circuit in two settings: the first involves classifying MNIST-4 digits with 4 qubits; the second extends it to 10 classes of MNIST, FashionMNIST and CIFAR. We find that QDEQ is not only competitive with comparable existing baseline models, but also achieves higher performance than a network with 5 times more layers. This demonstrates that the QDEQ paradigm can be used to develop significantly more shallow quantum circuits for a given task, something which is essential for the utility of near-term quantum computers. Our code is available at https://github.com/martaskrt/qdeq., Comment: To be published in NeurIPS 2024

Deneb (alpha Cygni) is a bright (V magnitude 1.25) blue-white supergiant (spectral type A2 Ia) which shows variability in both radial velocity and photometric measurements. H. Abt reviewed radial velocity measurements by Paddock (1935) using the Lick observatory 36-inch telescope spectrograph during 1927-1935. Abt noticed resumptions of pulsations with a dominant quasi-period of around 12 days that occur at intervals of around 70 days, and damp out after a few cycles. These resumptions appear to happen at arbitrary phase. Perhaps another event like this was captured in a shorter series of radial velocity measurements by Abt in 1956. We examined subsequent radial velocity and photometric data available in the literature, along with photometric measurements by the TESS spacecraft and V-magnitude observations by AAVSO observers. We find some evidence for periodic resumptions of larger-amplitude pulsations in these data. However, longer contiguous data sets combined with more frequent sampling are needed to confirm this periodicity in resumption of pulsations, and to help answer many more questions about Deneb and the alpha Cygni variables., Comment: 10 pages, 10 figures. Submitted to Proceedings of the 112th Annual Meeting of The American Association of Variable Star Observers, ed. Joyce A. Guzik, November 3-5, 2023, Somerville, MA, ISBN 978-1-939538-68-0, available at https://www.aavso.org/112

Bayesian optimization (BO) has become an indispensable tool for autonomous decision-making across diverse applications from autonomous vehicle control to accelerated drug and materials discovery. With the growing interest in self-driving laboratories, BO of chemical systems is crucial for machine learning (ML) guided experimental planning. Typically, BO employs a regression surrogate model to predict the distribution of unseen parts of the search space. However, for the selection of molecules, picking the top candidates with respect to a distribution, the relative ordering of their properties may be more important than their exact values. In this paper, we introduce Rank-based Bayesian Optimization (RBO), which utilizes a ranking model as the surrogate. We present a comprehensive investigation of RBO's optimization performance compared to conventional BO on various chemical datasets. Our results demonstrate similar or improved optimization performance using ranking models, particularly for datasets with rough structure-property landscapes and activity cliffs. Furthermore, we observe a high correlation between the surrogate ranking ability and BO performance, and this ability is maintained even at early iterations of BO optimization when using ranking surrogate models. We conclude that RBO is an effective alternative to regression-based BO, especially for optimizing novel chemical compounds., Comment: 14 + 4 pages, 5 + 3 figures

Rare event sampling in dynamical systems is a fundamental problem arising in the natural sciences, which poses significant computational challenges due to an exponentially large space of trajectories. For settings where the dynamical system of interest follows a Brownian motion with known drift, the question of conditioning the process to reach a given endpoint or desired rare event is definitively answered by Doob's h-transform. However, the naive estimation of this transform is infeasible, as it requires simulating sufficiently many forward trajectories to estimate rare event probabilities. In this work, we propose a variational formulation of Doob's h-transform as an optimization problem over trajectories between a given initial point and the desired ending point. To solve this optimization, we propose a simulation-free training objective with a model parameterization that imposes the desired boundary conditions by design. Our approach significantly reduces the search space over trajectories and avoids expensive trajectory simulation and inefficient importance sampling estimators which are required in existing methods. We demonstrate the ability of our method to find feasible transition paths on real-world molecular simulation and protein folding tasks., Comment: Accepted as Spotlight at Conference on Neural Information Processing Systems (NeurIPS 2024); Alanine dipeptide results updated after fixing unphysical parameterization and energy computation

In machine learning datasets with symmetries, the paradigm for backward compatibility with symmetry-breaking has been to relax equivariant architectural constraints, engineering extra weights to differentiate symmetries of interest. However, this process becomes increasingly over-engineered as models are geared towards specific symmetries/asymmetries hardwired of a particular set of equivariant basis functions. In this work, we introduce symmetry-cloning, a method for inducing equivariance in machine learning models. We show that general machine learning architectures (i.e., MLPs) can learn symmetries directly as a supervised learning task from group equivariant architectures and retain/break the learned symmetry for downstream tasks. This simple formulation enables machine learning models with group-agnostic architectures to capture the inductive bias of group-equivariant architectures.

Machine learning has been pervasively touching many fields of science. Chemistry and materials science are no exception. While machine learning has been making a great impact, it is still not reaching its full potential or maturity. In this perspective, we first outline current applications across a diversity of problems in chemistry. Then, we discuss how machine learning researchers view and approach problems in the field. Finally, we provide our considerations for maximizing impact when researching machine learning for chemistry.

Hamiltonian simulation using product formulas is arguably the most straightforward and practical approach for algorithmic simulation of a quantum system's dynamics on a quantum computer. Here we present corrected product formulas (CPFs), a variation of product formulas achieved by injecting auxiliary terms called correctors into standard product formulas. We establish several correctors that greatly improve the accuracy of standard product formulas for simulating Hamiltonians comprised of two partitions that can be exactly simulated, a common feature of lattice Hamiltonians, while only adding a small additive or multiplicative factor to the simulation cost. We show that correctors are particularly advantageous for perturbed systems, where one partition has a relatively small norm compared to the other, as they allow the small norm to be utilized as an additional parameter for controlling the simulation error. We demonstrate the performance of CPFs by numerical simulations for several lattice Hamiltonians. Numerical results show our theoretical error bound for CPFs matches or exceeds the empirical error of standard product formulas for these systems. CPFs could be a valuable algorithmic tool for early fault-tolerant quantum computers with limited computing resources. As for standard product formulas, CPFs could also be used for simulations on a classical computer., Comment: 30 pages; 3 figures (issue with references fixed)

Understanding is a crucial yet elusive concept in artificial intelligence (AI). This work proposes a framework for analyzing understanding based on the notion of composability. Given any subject (e.g., a person or an AI), we suggest characterizing its understanding of an object in terms of its ability to process (compose) relevant inputs into satisfactory outputs from the perspective of a verifier. This highly universal framework can readily apply to non-human subjects, such as AIs, non-human animals, and institutions. Further, we propose methods for analyzing the inputs that enhance output quality in compositions, which we call catalysts. We show how the structure of a subject can be revealed by analyzing its components that act as catalysts and argue that a subject's learning ability can be regarded as its ability to compose inputs into its inner catalysts. Finally we examine the importance of learning ability for AIs to attain general intelligence. Our analysis indicates that models capable of generating outputs that can function as their own catalysts, such as language models, establish a foundation for potentially overcoming existing limitations in AI understanding., Comment: 13 pages, 3 figures

Molecular discovery, when formulated as an optimization problem, presents significant computational challenges because optimization objectives can be non-differentiable. Evolutionary Algorithms (EAs), often used to optimize black-box objectives in molecular discovery, traverse chemical space by performing random mutations and crossovers, leading to a large number of expensive objective evaluations. In this work, we ameliorate this shortcoming by incorporating chemistry-aware Large Language Models (LLMs) into EAs. Namely, we redesign crossover and mutation operations in EAs using LLMs trained on large corpora of chemical information. We perform extensive empirical studies on both commercial and open-source models on multiple tasks involving property optimization, molecular rediscovery, and structure-based drug design, demonstrating that the joint usage of LLMs with EAs yields superior performance over all baseline models across single- and multi-objective settings. We demonstrate that our algorithm improves both the quality of the final solution and convergence speed, thereby reducing the number of required objective evaluations. Our code is available at http://github.com/zoom-wang112358/MOLLEO

The industrial manufacturing of chemicals consumes a significant amount of energy and raw materials. In principle, the development of new catalysts could greatly improve the efficiency of chemical production. However, the discovery of viable catalysts can be exceedingly challenging because it is difficult to know the efficacy of a candidate without experimentally synthesizing and characterizing it. This study explores the feasibility of using fault-tolerant quantum computers to accelerate the discovery of homogeneous catalysts for nitrogen fixation, an industrially important chemical process. It introduces a set of ground-state energy estimation problems representative of calculations needed for the discovery of homogeneous catalysts and analyzes them on three dimensions: economic utility, classical hardness, and quantum resource requirements. For the highest utility problem considered, two steps of a catalytic cycle for the generation of cyanate anion from dinitrogen, the economic utility of running these computations is estimated to be $200,000, and the required runtime for double-factorized phase estimation on a fault-tolerant superconducting device is estimated under conservative assumptions to be 139,000 QPU-hours. The computational cost of an equivalent DMRG calculation is estimated to be about 400,000 CPU-hours. These results suggest that, with continued development, it will be feasible for fault-tolerant quantum computers to accelerate the discovery of homogeneous catalysts., Comment: 27 pages, 11 tables, 8 figures plus appendix

We present a set of 1194 Type-1 Rosseland-mean opacity tables for four different metallicity mixtures. These new Los Alamos OPLIB atomic radiative opacity tables are an order of magnitude larger in number than any previous opacity table release, and span regimes where previous opacity tables have not existed. For example, the new set of opacity tables expands the metallicity range to $Z$\,=\,10$^{-6}$ to $Z$\,=\,0.2 which allows improved accuracy of opacities at low and high metallicity, increases the table density in the metallicity range $Z$\,=\,10$^{-4}$ to $Z$\,=\,0.1 to enhance the accuracy of opacities drawn from interpolations across neighboring metallicities, and adds entries for hydrogen mass fractions between $X$\,=\,0 and $X$\,=\,0.1 including $X$\,=\,$10^{-2}, 10^{-3}, 10^{-4}, 10^{-5}, 10^{-6}$ that can improve stellar models of hydrogen deficient stars. We implement these new OPLIB radiative opacity tables in \MESA, and find that calibrated solar models agree broadly with previously published helioseismic and solar neutrino results. We find differences between using the new 1194 OPLIB opacity tables and the 126 OPAL opacity tables range from $\approx$\,20--80\% across individual chemical mixtures, up to $\approx$\,8\% and $\approx$\,15\% at the bottom and top of the solar convection zone respectively, and $\approx$\,7\% in the solar core. We also find differences between standard solar models using different opacity table sources that are on par with altering the initial abundance mixture. We conclude that this new, open-access set of OPLIB opacity tables does not solve the solar modeling problem, and suggest the investigation of physical mechanisms other than the atomic radiative opacity., Comment: 28 pages, 12 (13) figures. Accepted for Publication in ApJ

Stellar spin down is a critical yet poorly understood component of stellar evolution. In particular, results from the Kepler Mission imply that mature age, solar-type stars have inefficient magnetic braking, resulting in a stalled spin down rate. However, a large number of precise asteroseismic ages are needed for mature ($\geq$ 3Gyr) stars in order to probe the regime where traditional and stalled spin-down models differ. In this paper, we present a new asteroseismic benchmark star for gyrochronology discovered using reprocessed Kepler short cadence data. KIC 11029516 (Papayu) is a bright ($K_{p}$ = 9.6 mag) solar-type star with well-measured rotation period (21.1$\pm$0.8 days) from spot modulation using 4 years of Kepler long cadence data. We combine asteroseismology and spectroscopy to obtain $T_{eff}=5888\pm100$ K, $\rm{[Fe/H]} = 0.30 \pm 0.06\,$ dex, $M = 1.24 \pm 0.05 M_{\odot}$, $R = 1.34 \pm 0.02 R_{\odot}$ and age of 4.0 $\pm$ 0.4 Gyr, making Papayu one of the most similar stars to the Sun in terms of temperature and radius with an asteroseismic age and a rotation period measured from spot modulation. We find that Papayu sits at the transition of where traditional and weakened spin-down models diverge. A comparison with stars of similar zero-age main-sequence temperatures supports previous findings that weakened spin-down models are required to explain the ages and rotation periods of old solar-type stars.

Explainable Artificial Intelligence has gained significant attention due to the widespread use of complex deep learning models in high-stake domains such as medicine, finance, and autonomous cars. However, different explanations often present different aspects of the model's behavior. In this research manuscript, we explore the potential of ensembling explanations generated by deep classification models using convolutional model. Through experimentation and analysis, we aim to investigate the implications of combining explanations to uncover a more coherent and reliable patterns of the model's behavior, leading to the possibility of evaluating the representation learned by the model. With our method, we can uncover problems of under-representation of images in a certain class. Moreover, we discuss other side benefits like features' reduction by replacing the original image with its explanations resulting in the removal of some sensitive information. Through the use of carefully selected evaluation metrics from the Quantus library, we demonstrated the method's superior performance in terms of Localisation and Faithfulness, compared to individual explanations., Comment: accepted at 2nd World Conference on eXplainable Artificial Intelligence

Robust and highly accurate lung segmentation in X-rays is crucial in medical imaging. This study evaluates deep learning solutions for this task, ranking existing methods and analyzing their performance under diverse image modifications. Out of 61 analyzed papers, only nine offered implementation or pre-trained models, enabling assessment of three prominent methods: Lung VAE, TransResUNet, and CE-Net. The analysis revealed that CE-Net performs best, demonstrating the highest values in dice similarity coefficient and intersection over union metric., Comment: published at the Polish Conference on Artificial Intelligence (PP-RAI), 2024

As applications of machine learning proliferate, innovative algorithms inspired by specific real-world challenges have become increasingly important. Such work offers the potential for significant impact not merely in domains of application but also in machine learning itself. In this paper, we describe the paradigm of application-driven research in machine learning, contrasting it with the more standard paradigm of methods-driven research. We illustrate the benefits of application-driven machine learning and how this approach can productively synergize with methods-driven work. Despite these benefits, we find that reviewing, hiring, and teaching practices in machine learning often hold back application-driven innovation. We outline how these processes may be improved., Comment: 12 pages, 3 figures

Visual recognition of materials and their states is essential for understanding the physical world, from identifying wet regions on surfaces or stains on fabrics to detecting infected areas on plants or minerals in rocks. Collecting data that captures this vast variability is complex due to the scattered and gradual nature of material states. Manually annotating real-world images is constrained by cost and precision, while synthetic data, although accurate and inexpensive, lacks real-world diversity. This work aims to bridge this gap by infusing patterns automatically extracted from real-world images into synthetic data. Hence, patterns collected from natural images are used to generate and map materials into synthetic scenes. This unsupervised approach captures the complexity of the real world while maintaining the precision and scalability of synthetic data. We also present the first comprehensive benchmark for zero-shot material state segmentation, utilizing real-world images across a diverse range of domains, including food, soils, construction, plants, liquids, and more, each appears in various states such as wet, dry, infected, cooked, burned, and many others. The annotation includes partial similarity between regions with similar but not identical materials and hard segmentation of only identical material states. This benchmark eluded top foundation models, exposing the limitations of existing data collection methods. Meanwhile, nets trained on the infused data performed significantly better on this and related tasks. The dataset, code, and trained model are available. We also share 300,000 extracted textures and SVBRDF/PBR materials to facilitate future datasets generation.

We present a generative diffusion model specifically tailored to the discovery of surface structures. The generative model takes into account substrate registry and periodicity by including masked atoms and $z$-directional confinement. Using a rotational equivariant neural network architecture, we design a method that trains a denoiser-network for diffusion alongside a force-field for guided sampling of low-energy surface phases. An effective data-augmentation scheme for training the denoiser-network is proposed to scale generation far beyond structure sizes represented in the training data. We showcase the generative model by investigating multiple surface systems and propose an atomistic structure model for a previously unknown silver-oxide domain-boundary of unprecedented size.

Generative machine learning methods such as large-language models are revolutionizing the creation of text and images. While these models are powerful they also harness a large amount of computational resources. The transformer is a key component in large language models that aims to generate a suitable completion of a given partial sequence. In this work, we investigate transformer architectures under the lens of fault-tolerant quantum computing. The input model is one where trained weight matrices are given as block encodings and we construct the query, key, and value matrices for the transformer. We show how to prepare a block encoding of the self-attention matrix, with a new subroutine for the row-wise application of the softmax function. In addition, we combine quantum subroutines to construct important building blocks in the transformer, the residual connection and layer normalization, and the feed-forward neural network. Our subroutines prepare an amplitude encoding of the transformer output, which can be measured to obtain a prediction. Based on common open-source large-language models, we provide insights into the behavior of important parameters determining the run time of the quantum algorithm. We discuss the potential and challenges for obtaining a quantum advantage., Comment: 31 pages, 4 figures, 2 tables, comments are welcome

The discovery of small molecules with therapeutic potential is a long-standing challenge in chemistry and biology. Researchers have increasingly leveraged novel computational techniques to streamline the drug development process to increase hit rates and reduce the costs associated with bringing a drug to market. To this end, we introduce a quantum-classical generative model that seamlessly integrates the computational power of quantum algorithms trained on a 16-qubit IBM quantum computer with the established reliability of classical methods for designing small molecules. Our hybrid generative model was applied to designing new KRAS inhibitors, a crucial target in cancer therapy. We synthesized 15 promising molecules during our investigation and subjected them to experimental testing to assess their ability to engage with the target. Notably, among these candidates, two molecules, ISM061-018-2 and ISM061-22, each featuring unique scaffolds, stood out by demonstrating effective engagement with KRAS. ISM061-018-2 was identified as a broad-spectrum KRAS inhibitor, exhibiting a binding affinity to KRAS-G12D at $1.4 \mu M$. Concurrently, ISM061-22 exhibited specific mutant selectivity, displaying heightened activity against KRAS G12R and Q61H mutants. To our knowledge, this work shows for the first time the use of a quantum-generative model to yield experimentally confirmed biological hits, showcasing the practical potential of quantum-assisted drug discovery to produce viable therapeutics. Moreover, our findings reveal that the efficacy of distribution learning correlates with the number of qubits utilized, underlining the scalability potential of quantum computing resources. Overall, we anticipate our results to be a stepping stone towards developing more advanced quantum generative models in drug discovery.

Automation is one of the cornerstones of contemporary material discovery. Bayesian optimization (BO) is an essential part of such workflows, enabling scientists to leverage prior domain knowledge into efficient exploration of a large molecular space. While such prior knowledge can take many forms, there has been significant fanfare around the ancillary scientific knowledge encapsulated in large language models (LLMs). However, existing work thus far has only explored LLMs for heuristic materials searches. Indeed, recent work obtains the uncertainty estimate -- an integral part of BO -- from point-estimated, non-Bayesian LLMs. In this work, we study the question of whether LLMs are actually useful to accelerate principled Bayesian optimization in the molecular space. We take a sober, dispassionate stance in answering this question. This is done by carefully (i) viewing LLMs as fixed feature extractors for standard but principled BO surrogate models and by (ii) leveraging parameter-efficient finetuning methods and Bayesian neural networks to obtain the posterior of the LLM surrogate. Our extensive experiments with real-world chemistry problems show that LLMs can be useful for BO over molecules, but only if they have been pretrained or finetuned with domain-specific data., Comment: ICML 2024. Code: https://github.com/wiseodd/lapeft-bayesopt

This paper presents a comprehensive comparative analysis of explainable artificial intelligence (XAI) ensembling methods. Our research brings three significant contributions. Firstly, we introduce a novel ensembling method, NormEnsembleXAI, that leverages minimum, maximum, and average functions in conjunction with normalization techniques to enhance interpretability. Secondly, we offer insights into the strengths and weaknesses of XAI ensemble methods. Lastly, we provide a library, facilitating the practical implementation of XAI ensembling, thus promoting the adoption of transparent and interpretable deep learning models.

Simulating chemical systems is highly sought after and computationally challenging, as the simulation cost exponentially increases with the system size. Quantum computers have been proposed as a computational means to overcome this bottleneck. Most efforts recently have been spent on determining the ground states of chemical systems. Hardness results and the lack of efficient heuristics for initial-state generation sheds doubt on the feasibility. Here we propose an inherently efficient approach for solving chemical simulation problems, meaning it requires quantum circuits of size scaling polynomially in relevant system parameters. If a set of assumptions can be satisfied, our approach finds good initial states by assembling initial states for dynamical simulation in a scattering tree. We discuss a variety of quantities of chemical interest that can be measured based on quantum simulation, e.g. of a reaction, succeeding the initial state preparation., Comment: 12 pages, 4 figures

Chemistry experiments can be resource- and labor-intensive, often requiring manual tasks like polishing electrodes in electrochemistry. Traditional lab automation infrastructure faces challenges adapting to new experiments. To address this, we introduce ORGANA, an assistive robotic system that automates diverse chemistry experiments using decision-making and perception tools. It makes decisions with chemists in the loop to control robots and lab devices. ORGANA interacts with chemists using Large Language Models (LLMs) to derive experiment goals, handle disambiguation, and provide experiment logs. ORGANA plans and executes complex tasks with visual feedback, while supporting scheduling and parallel task execution. We demonstrate ORGANA's capabilities in solubility, pH measurement, recrystallization, and electrochemistry experiments. In electrochemistry, it executes a 19-step plan in parallel to characterize quinone derivatives for flow batteries. Our user study shows ORGANA reduces frustration and physical demand by over 50%, with users saving an average of 80.3% of their time when using it.

Advancements in large language models (LLMs) have demonstrated their potential in facilitating high-level reasoning, logical reasoning and robotics planning. Recently, LLMs have also been able to generate reward functions for low-level robot actions, effectively bridging the interface between high-level planning and low-level robot control. However, the challenge remains that even with syntactically correct plans, robots can still fail to achieve their intended goals due to imperfect plans or unexpected environmental issues. To overcome this, Vision Language Models (VLMs) have shown remarkable success in tasks such as visual question answering. Leveraging the capabilities of VLMs, we present a novel framework called Robotic Replanning with Perception and Language Models (RePLan) that enables online replanning capabilities for long-horizon tasks. This framework utilizes the physical grounding provided by a VLM's understanding of the world's state to adapt robot actions when the initial plan fails to achieve the desired goal. We developed a Reasoning and Control (RC) benchmark with eight long-horizon tasks to test our approach. We find that RePLan enables a robot to successfully adapt to unforeseen obstacles while accomplishing open-ended, long-horizon goals, where baseline models cannot, and can be readily applied to real robots. Find more information at https://replan-lm.github.io/replan.github.io/

We present the results of a systematic search of the Transiting Exoplanet Survey Satellite (TESS) 2-min cadence data for new rapidly oscillating Ap (roAp) stars observed during the Cycle 2 phase of its mission. We find seven new roAp stars previously unreported as such and present the analysis of a further 25 roAp stars that are already known. Three of the new stars show multiperiodic pulsations, while all new members are rotationally variable stars, leading to almost 70 per cent (22) of the roAp stars presented being $\alpha^2$ CVn-type variable stars. We show that targeted observations of known chemically peculiar stars are likely to overlook many new roAp stars, and demonstrate that multi-epoch observations are necessary to see pulsational behaviour changes. We find a lack of roAp stars close to the blue edge of the theoretical roAp instability strip, and reaffirm that mode instability is observed more frequently with precise, space-based observations. In addition to the Cycle 2 observations, we analyse TESS data for all known roAp stars. This amounts to 18 further roAp stars observed by TESS. Finally, we list six known roAp stars that TESS is yet to observe. We deduce that the incidence of roAp stars amongst the Ap star population is just 5.5 per cent, raising fundamental questions about the conditions required to excite pulsations in Ap stars. This work, coupled with our previous work on roAp stars in Cycle 1 observations, presents the most comprehensive, homogeneous study of the roAp stars in the TESS nominal mission, with a collection of 112 confirmed roAp stars in total., Comment: Accepted for publication in MNRAS. 32 Pages, 2 Tables, 77 Figures