The design of functional materials with desired properties is essential in driving technological advances in areas like energy storage, catalysis, and carbon capture. Generative models provide a new paradigm for materials design by directly generating entirely novel materials given desired property constraints. Despite recent progress, current generative models have low success rate in proposing stable crystals, or can only satisfy a very limited set of property constraints. 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. To enable this, we introduce a new diffusion-based generative process that produces crystalline structures by gradually refining atom types, coordinates, and the periodic lattice. We further introduce adapter modules to enable fine-tuning towards any given property constraints with a labeled dataset. Compared to prior generative models, structures produced by MatterGen are more than twice as likely to be novel and stable, and more than 15 times closer to the local energy minimum. After fine-tuning, MatterGen successfully generates stable, novel materials with desired chemistry, symmetry, as well as mechanical, electronic and magnetic properties. Finally, we demonstrate multi-property materials design capabilities by proposing structures that have both high magnetic density and a chemical composition with low supply-chain risk. We believe that the quality of generated materials and the breadth of MatterGen's capabilities represent a major advancement towards creating a universal generative model for materials design.
* 13 pages main text, 35 pages supplementary information
Knowledge of terrain's physical properties inferred from color images can aid in making efficient robotic locomotion plans. However, unlike image classification, it is unintuitive for humans to label image patches with physical properties. Without labeled data, building a vision system that takes as input the observed terrain and predicts physical properties remains challenging. We present a method that overcomes this challenge by self-supervised labeling of images captured by robots during real-world traversal with physical property estimators trained in simulation. To ensure accurate labeling, we introduce Active Sensing Motor Policies (ASMP), which are trained to explore locomotion behaviors that increase the accuracy of estimating physical parameters. For instance, the quadruped robot learns to swipe its foot against the ground to estimate the friction coefficient accurately. We show that the visual system trained with a small amount of real-world traversal data accurately predicts physical parameters. The trained system is robust and works even with overhead images captured by a drone despite being trained on data collected by cameras attached to a quadruped robot walking on the ground.
The need to use a short time step is a key limit on the speed of molecular dynamics (MD) simulations. Simulations governed by classical potentials are often accelerated by using a multiple-time-step (MTS) integrator that evaluates certain potential energy terms that vary more slowly than others less frequently. This approach is enabled by the simple but limiting analytic forms of classical potentials. Machine learning interatomic potentials (MLIPs), in particular recent equivariant neural networks, are much more broadly applicable than classical potentials and can faithfully reproduce the expensive but accurate reference electronic structure calculations used to train them. They still, however, require the use of a single short time step, as they lack the inherent term-by-term scale separation of classical potentials. This work introduces a method to learn a scale separation in complex interatomic interactions by co-training two MLIPs. Initially, a small and efficient model is trained to reproduce short-time-scale interactions. Subsequently, a large and expressive model is trained jointly to capture the remaining interactions not captured by the small model. When running MD, the MTS integrator then evaluates the smaller model for every time step and the larger model less frequently, accelerating simulation. Compared to a conventionally trained MLIP, our approach can achieve a significant speedup (~3x in our experiments) without a loss of accuracy on the potential energy or simulation-derived quantities.
Metal-organic frameworks (MOFs) are of immense interest in applications such as gas storage and carbon capture due to their exceptional porosity and tunable chemistry. Their modular nature has enabled the use of template-based methods to generate hypothetical MOFs by combining molecular building blocks in accordance with known network topologies. However, the ability of these methods to identify top-performing MOFs is often hindered by the limited diversity of the resulting chemical space. In this work, we propose MOFDiff: a coarse-grained (CG) diffusion model that generates CG MOF structures through a denoising diffusion process over the coordinates and identities of the building blocks. The all-atom MOF structure is then determined through a novel assembly algorithm. Equivariant graph neural networks are used for the diffusion model to respect the permutational and roto-translational symmetries. We comprehensively evaluate our model's capability to generate valid and novel MOF structures and its effectiveness in designing outstanding MOF materials for carbon capture applications with molecular simulations.
Variational quantum algorithms (VQAs) combining the advantages of parameterized quantum circuits and classical optimizers, promise practical quantum applications in the Noisy Intermediate-Scale Quantum era. The performance of VQAs heavily depends on the optimization method. Compared with gradient-free and ordinary gradient descent methods, the quantum natural gradient (QNG), which mirrors the geometric structure of the parameter space, can achieve faster convergence and avoid local minima more easily, thereby reducing the cost of circuit executions. We utilized a fully programmable photonic chip to experimentally estimate the QNG in photonics for the first time. We obtained the dissociation curve of the He-H$^+$ cation and achieved chemical accuracy, verifying the outperformance of QNG optimization on a photonic device. Our work opens up a vista of utilizing QNG in photonics to implement practical near-term quantum applications.
* Optics Letters Vol. 48, Issue 14, pp. 3745-3748 (2023)
Quantum Generative Adversarial Networks (QGANs), an intersection of quantum computing and machine learning, have attracted widespread attention due to their potential advantages over classical analogs. However, in the current era of Noisy Intermediate-Scale Quantum (NISQ) computing, it is essential to investigate whether QGANs can perform learning tasks on near-term quantum devices usually affected by noise and even defects. In this Letter, using a programmable silicon quantum photonic chip, we experimentally demonstrate the QGAN model in photonics for the first time, and investigate the effects of noise and defects on its performance. Our results show that QGANs can generate high-quality quantum data with a fidelity higher than 90\%, even under conditions where up to half of the generator's phase shifters are damaged, or all of the generator and discriminator's phase shifters are subjected to phase noise up to 0.04$\pi$. Our work sheds light on the feasibility of implementing QGANs on NISQ-era quantum hardware.
* Optics Letters Vol. 48, Issue 20, pp. 5197-5200 (2023)
Advances in artificial intelligence (AI) are fueling a new paradigm of discoveries in natural sciences. Today, AI has started to advance natural sciences by improving, accelerating, and enabling our understanding of natural phenomena at a wide range of spatial and temporal scales, giving rise to a new area of research known as AI for science (AI4Science). Being an emerging research paradigm, AI4Science is unique in that it is an enormous and highly interdisciplinary area. Thus, a unified and technical treatment of this field is needed yet challenging. This paper aims to provide a technically thorough account of a subarea of AI4Science; namely, AI for quantum, atomistic, and continuum systems. These areas aim at understanding the physical world from the subatomic (wavefunctions and electron density), atomic (molecules, proteins, materials, and interactions), to macro (fluids, climate, and subsurface) scales and form an important subarea of AI4Science. A unique advantage of focusing on these areas is that they largely share a common set of challenges, thereby allowing a unified and foundational treatment. A key common challenge is how to capture physics first principles, especially symmetries, in natural systems by deep learning methods. We provide an in-depth yet intuitive account of techniques to achieve equivariance to symmetry transformations. We also discuss other common technical challenges, including explainability, out-of-distribution generalization, knowledge transfer with foundation and large language models, and uncertainty quantification. To facilitate learning and education, we provide categorized lists of resources that we found to be useful. We strive to be thorough and unified and hope this initial effort may trigger more community interests and efforts to further advance AI4Science.
Molecular dynamics (MD) simulation techniques are widely used for various natural science applications. Increasingly, machine learning (ML) force field (FF) models begin to replace ab-initio simulations by predicting forces directly from atomic structures. Despite significant progress in this area, such techniques are primarily benchmarked by their force/energy prediction errors, even though the practical use case would be to produce realistic MD trajectories. We aim to fill this gap by introducing a novel benchmark suite for ML MD simulation. We curate representative MD systems, including water, organic molecules, peptide, and materials, and design evaluation metrics corresponding to the scientific objectives of respective systems. We benchmark a collection of state-of-the-art (SOTA) ML FF models and illustrate, in particular, how the commonly benchmarked force accuracy is not well aligned with relevant simulation metrics. We demonstrate when and how selected SOTA methods fail, along with offering directions for further improvement. Specifically, we identify stability as a key metric for ML models to improve. Our benchmark suite comes with a comprehensive open-source codebase for training and simulation with ML FFs to facilitate further work.
Molecular dynamics (MD) simulation is the workhorse of various scientific domains but is limited by high computational cost. Learning-based force fields have made major progress in accelerating ab-initio MD simulation but are still not fast enough for many real-world applications that require long-time MD simulation. In this paper, we adopt a different machine learning approach where we coarse-grain a physical system using graph clustering, and model the system evolution with a very large time-integration step using graph neural networks. A novel score-based GNN refinement module resolves the long-standing challenge of long-time simulation instability. Despite only trained with short MD trajectory data, our learned simulator can generalize to unseen novel systems and simulate for much longer than the training trajectories. Properties requiring 10-100 ns level long-time dynamics can be accurately recovered at several-orders-of-magnitude higher speed than classical force fields. We demonstrate the effectiveness of our method on two realistic complex systems: (1) single-chain coarse-grained polymers in implicit solvent; (2) multi-component Li-ion polymer electrolyte systems.
Today's robotic quadruped systems can robustly walk over a diverse range of rough but continuous terrains, where the terrain elevation varies gradually. Locomotion on discontinuous terrains, such as those with gaps or obstacles, presents a complementary set of challenges. In discontinuous settings, it becomes necessary to plan ahead using visual inputs and to execute agile behaviors beyond robust walking, such as jumps. Such dynamic motion results in significant motion of onboard sensors, which introduces a new set of challenges for real-time visual processing. The requirement for agility and terrain awareness in this setting reinforces the need for robust control. We present Depth-based Impulse Control (DIC), a method for synthesizing highly agile visually-guided locomotion behaviors. DIC affords the flexibility of model-free learning but regularizes behavior through explicit model-based optimization of ground reaction forces. We evaluate the proposed method both in simulation and in the real world.
* Accepted for publication at Conference on Robot Learning (CoRL) 2021