Xiang Fu

Xiang Fu, Zhenghao Wu, Wujie Wang et al. · mit

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 learned MD simulation. We curate representative MD systems, including water, organic molecules, a 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 future work.

Xuan Zhang, Limei Wang, Jacob Helwig et al. · cambridge, mit

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 work 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.

Xiang Fu, Tian Xie, Andrew S. Rosen et al. · princeton

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.

Xiang Fu, Tian Xie, Nathan J. Rebello et al.

Molecular dynamics (MD) simulation is essential for various scientific domains but computationally expensive. Learning-based force fields have made significant progress in accelerating ab-initio MD simulation but are not fast enough for many real-world applications due to slow inference for large systems and small time steps (femtosecond-level). We aim to address these challenges by learning a multi-scale graph neural network that directly simulates coarse-grained MD with a very large time step (nanosecond-level) and a novel refinement module based on diffusion models to mitigate simulation instability. The effectiveness of our method is demonstrated in two complex systems: single-chain coarse-grained polymers and multi-component Li-ion polymer electrolytes. For evaluation, we simulate trajectories much longer than the training trajectories for systems with different chemical compositions that the model is not trained on. Structural and dynamical properties can be accurately recovered at several orders of magnitude higher speed than classical force fields by getting out of the femtosecond regime.

Ryotaro Okabe, Mouyang Cheng, Abhijatmedhi Chotrattanapituk et al.

Billions of organic molecules are known, but only a tiny fraction of the functional inorganic materials have been discovered, a particularly relevant problem to the community searching for new quantum materials. Recent advancements in machine-learning-based generative models, particularly diffusion models, show great promise for generating new, stable materials. However, integrating geometric patterns into materials generation remains a challenge. Here, we introduce Structural Constraint Integration in the GENerative model (SCIGEN). Our approach can modify any trained generative diffusion model by strategic masking of the denoised structure with a diffused constrained structure prior to each diffusion step to steer the generation toward constrained outputs. Furthermore, we mathematically prove that SCIGEN effectively performs conditional sampling from the original distribution, which is crucial for generating stable constrained materials. We generate eight million compounds using Archimedean lattices as prototype constraints, with over 10% surviving a multi-staged stability pre-screening. High-throughput density functional theory (DFT) on 26,000 survived compounds shows that over 50% passed structural optimization at the DFT level. Since the properties of quantum materials are closely related to geometric patterns, our results indicate that SCIGEN provides a general framework for generating quantum materials candidates.

Xiang Fu, Albert Musaelian, Anders Johansson et al.

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.

Gabriel B. Margolis, Xiang Fu, Yandong Ji et al.

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.

Yizhi Wang, Shichuan Xue, Yaxuan Wang et al.

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.

Chaitanya K. Joshi, Xiang Fu, Yi-Lun Liao et al. · baidu, cmu

Diffusion models are the standard toolkit for generative modelling of 3D atomic systems. However, for different types of atomic systems -- such as molecules and materials -- the generative processes are usually highly specific to the target system despite the underlying physics being the same. We introduce the All-atom Diffusion Transformer (ADiT), a unified latent diffusion framework for jointly generating both periodic materials and non-periodic molecular systems using the same model: (1) An autoencoder maps a unified, all-atom representations of molecules and materials to a shared latent embedding space; and (2) A diffusion model is trained to generate new latent embeddings that the autoencoder can decode to sample new molecules or materials. Experiments on MP20, QM9 and GEOM-DRUGS datasets demonstrate that jointly trained ADiT generates realistic and valid molecules as well as materials, obtaining state-of-the-art results on par with molecule and crystal-specific models. ADiT uses standard Transformers with minimal inductive biases for both the autoencoder and diffusion model, resulting in significant speedups during training and inference compared to equivariant diffusion models. Scaling ADiT up to half a billion parameters predictably improves performance, representing a step towards broadly generalizable foundation models for generative chemistry. Open source code: https://github.com/facebookresearch/all-atom-diffusion-transformer

Aaron Havens, Benjamin Kurt Miller, Bing Yan et al. · baidu, cmu

We introduce Adjoint Sampling, a highly scalable and efficient algorithm for learning diffusion processes that sample from unnormalized densities, or energy functions. It is the first on-policy approach that allows significantly more gradient updates than the number of energy evaluations and model samples, allowing us to scale to much larger problem settings than previously explored by similar methods. Our framework is theoretically grounded in stochastic optimal control and shares the same theoretical guarantees as Adjoint Matching, being able to train without the need for corrective measures that push samples towards the target distribution. We show how to incorporate key symmetries, as well as periodic boundary conditions, for modeling molecules in both cartesian and torsional coordinates. We demonstrate the effectiveness of our approach through extensive experiments on classical energy functions, and further scale up to neural network-based energy models where we perform amortized conformer generation across many molecular systems. To encourage further research in developing highly scalable sampling methods, we plan to open source these challenging benchmarks, where successful methods can directly impact progress in computational chemistry.

Yizhi Wang, Shichuan Xue, Yaxuan Wang et al.

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$π$. Our work sheds light on the feasibility of implementing QGANs on NISQ-era quantum hardware.

Vahe Gharakhanyan, Yi Yang, Luis Barroso-Luque et al. · baidu, cmu

Crystal Structure Prediction (CSP) of molecular crystals plays a central role in applications, such as pharmaceuticals and organic electronics. CSP is challenging and computationally expensive due to the need to explore a large search space with sufficient accuracy to capture energy differences of a few kJ/mol between polymorphs. Dispersion-inclusive density functional theory (DFT) provides the required accuracy but its computational cost is impractical for a large number of putative structures. We introduce FastCSP, an open-source, high-throughput CSP workflow based on machine learning interatomic potentials (MLIPs). FastCSP combines random structure generation using Genarris 3.0 with geometry relaxation and free energy calculations powered entirely by the Universal Model for Atoms (UMA) MLIP. We benchmark FastCSP on a curated set of 28 mostly rigid molecules, demonstrating that our workflow consistently generates known experimental structures and ranks them within 5 kJ/mol per molecule of the global minimum. Our results demonstrate that universal MLIPs can be used across diverse compounds without requiring system-specific tuning. Moreover, the speed and accuracy afforded by UMA eliminate the need for classical force fields in the early stages of CSP and for final re-ranking with DFT. The open-source release of the entire FastCSP workflow significantly lowers the barrier to accessing CSP. CSP results for a single system can be obtained within hours on tens of modern GPUs, making high-throughput crystal structure prediction feasible for a broad range of scientific applications.

Rui Li, Zhaoning Zhang, Libo Zhang et al.

Speculative decoding (SD) accelerates LLM inference by verifying draft tokens in parallel. However, this method presents a critical trade-off: it improves throughput in low-load, memory-bound systems but degrades performance in high-load, compute-bound environments due to verification overhead. Existing speculative decoding methods use fixed lengths and cannot adapt to workload changes or decide when to stop speculation. The cost of restarting speculative inference also remains unquantified. Under high load, the benefit of speculation diminishes, while retaining the draft model reduces KV-cache capacity, limiting batch size and degrading throughput. To overcome this, we propose Nightjar, a resource-aware adaptive speculative framework. It first adjusts to the request load by dynamically selecting the optimal speculative length for different batch sizes. Crucially, Nightjar proactively disables speculative decoding when the MAB planner determines that speculation is no longer beneficial, and during the disabled phase, offloads the draft model to the CPU only under GPU memory pressure. This reclaims memory for the KV cache, thereby facilitating larger batch sizes and maximizing overall system throughput. Experiments show that Nightjar achieves average 27.29% higher throughput and up to 20.18% lower latency compared to standard speculative decoding under dynamic request arrival rates in real-time LLM serving scenarios.

Claudio Zeni, Robert Pinsler, Daniel Zügner et al. · cambridge

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.

Xiang Fu, Xinpeng Zhang, Jixiang Ma et al.

Convolution is the core component within deep neural networks and it is computationally intensive and time consuming. Tensor data layouts significantly impact convolution operations in terms of memory access and computational efficiency. Yet, there is still a lack of comprehensive performance characterization on data layouts on SIMD architectures concerning convolution methods. This paper proposes three novel data layouts for im2win convolution: NHWC, CHWN, and CHWN8, and introduces a set of general optimization techniques for both direct and im2win convolutions. We compare the optimized im2win convolution with the direct convolution and PyTorch's im2col-based convolution across the aforementioned layouts on SIMD machines. The experiments demonstrated that the im2win convolution with the new NHWC layout achieved up to 355% performance speedup over NCHW layout. Our optimizations also significantly improve the performance of both im2win and direct convolutions. Our optimized im2win and direct convolutions achieved up to 95% and 94% of machine's theoretical peak performance, respectively.

Xiang Fu, Brandon M. Wood, Luis Barroso-Luque et al.

Machine learning interatomic potentials (MLIPs) have become increasingly effective at approximating quantum mechanical calculations at a fraction of the computational cost. However, lower errors on held out test sets do not always translate to improved results on downstream physical property prediction tasks. In this paper, we propose testing MLIPs on their practical ability to conserve energy during molecular dynamic simulations. If passed, improved correlations are found between test errors and their performance on physical property prediction tasks. We identify choices which may lead to models failing this test, and use these observations to improve upon highly-expressive models. The resulting model, eSEN, provides state-of-the-art results on a range of physical property prediction tasks, including materials stability prediction, thermal conductivity prediction, and phonon calculations.

Luis Barroso-Luque, Muhammed Shuaibi, Xiang Fu et al.

The ability to discover new materials with desirable properties is critical for numerous applications from helping mitigate climate change to advances in next generation computing hardware. AI has the potential to accelerate materials discovery and design by more effectively exploring the chemical space compared to other computational methods or by trial-and-error. While substantial progress has been made on AI for materials data, benchmarks, and models, a barrier that has emerged is the lack of publicly available training data and open pre-trained models. To address this, we present a Meta FAIR release of the Open Materials 2024 (OMat24) large-scale open dataset and an accompanying set of pre-trained models. OMat24 contains over 110 million density functional theory (DFT) calculations focused on structural and compositional diversity. Our EquiformerV2 models achieve state-of-the-art performance on the Matbench Discovery leaderboard and are capable of predicting ground-state stability and formation energies to an F1 score above 0.9 and an accuracy of 20 meV/atom, respectively. We explore the impact of model size, auxiliary denoising objectives, and fine-tuning on performance across a range of datasets including OMat24, MPtraj, and Alexandria. The open release of the OMat24 dataset and models enables the research community to build upon our efforts and drive further advancements in AI-assisted materials science.

Ryan Jacobs, Dane Morgan, Siamak Attarian et al.

The rapid development and large body of literature on machine learning interatomic potentials (MLIPs) can make it difficult to know how to proceed for researchers who are not experts but wish to use these tools. The spirit of this review is to help such researchers by serving as a practical, accessible guide to the state-of-the-art in MLIPs. This review paper covers a broad range of topics related to MLIPs, including (i) central aspects of how and why MLIPs are enablers of many exciting advancements in molecular modeling, (ii) the main underpinnings of different types of MLIPs, including their basic structure and formalism, (iii) the potentially transformative impact of universal MLIPs for both organic and inorganic systems, including an overview of the most recent advances, capabilities, downsides, and potential applications of this nascent class of MLIPs, (iv) a practical guide for estimating and understanding the execution speed of MLIPs, including guidance for users based on hardware availability, type of MLIP used, and prospective simulation size and time, (v) a manual for what MLIP a user should choose for a given application by considering hardware resources, speed requirements, energy and force accuracy requirements, as well as guidance for choosing pre-trained potentials or fitting a new potential from scratch, (vi) discussion around MLIP infrastructure, including sources of training data, pre-trained potentials, and hardware resources for training, (vii) summary of some key limitations of present MLIPs and current approaches to mitigate such limitations, including methods of including long-range interactions, handling magnetic systems, and treatment of excited states, and finally (viii) we finish with some more speculative thoughts on what the future holds for the development and application of MLIPs over the next 3-10+ years.

Brandon M. Wood, Misko Dzamba, Xiang Fu et al. · baidu, cmu

The ability to quickly and accurately compute properties from atomic simulations is critical for advancing a large number of applications in chemistry and materials science including drug discovery, energy storage, and semiconductor manufacturing. To address this need, Meta FAIR presents a family of Universal Models for Atoms (UMA), designed to push the frontier of speed, accuracy, and generalization. UMA models are trained on half a billion unique 3D atomic structures (the largest training runs to date) by compiling data across multiple chemical domains, e.g. molecules, materials, and catalysts. We develop empirical scaling laws to help understand how to increase model capacity alongside dataset size to achieve the best accuracy. The UMA small and medium models utilize a novel architectural design we refer to as mixture of linear experts that enables increasing model capacity without sacrificing speed. For example, UMA-medium has 1.4B parameters but only ~50M active parameters per atomic structure. We evaluate UMA models on a diverse set of applications across multiple domains and find that, remarkably, a single model without any fine-tuning can perform similarly or better than specialized models. We are releasing the UMA code, weights, and associated data to accelerate computational workflows and enable the community to continue to build increasingly capable AI models.

Yanshu Li, Yi Cao, Hongyang He et al.

Multimodal in-context learning (ICL) equips Large Vision-language Models (LVLMs) with the ability to adapt to new tasks via multiple user-provided demonstrations, without requiring any model parameter updates. However, its effectiveness is constrained by the token-intensive nature of multimodal inputs and the complexity of cross-modal few-shot reasoning, which together hinder LVLMs from extracting useful patterns from demonstrations. To address these challenges, we propose \textbf{M$^2$IV}, a novel representation engineering approach that replaces explicit token-level demonstrations with a set of learnable Multimodal In-context Vectors directly injected into the residual streams of LVLMs. By analyzing the distinct roles of multi-head attention (MHA) and multi-layer perceptrons (MLP) in the ICL process, we design a training strategy that enables M$^2$IV to perform fine-grained semantic distillation and robust cross-modal representation learning. M$^2$IV not only improves performance across diverse tasks and LVLMs but also significantly reduces token overhead, enabling graceful scaling to many-shot scenarios. To further enhance usability, we introduce \textbf{VLibrary}, a repository that stores trained M$^2$IVs for flexible retrieval and injection. With VLibrary, users can steer pre-trained LVLMs in a customized manner that meets diverse requirements. Extensive experiments demonstrate that M$^2$IV consistently outperforms vanilla ICL and prior representation engineering baselines, achieving an average accuracy gain of 3.74\% with substantial improvements in overall efficiency.

Chong Zhong, Yang Li, Jinfeng Xu et al.

We aim to assist image-based myopia screening by resolving two longstanding problems, "how to integrate the information of ocular images of a pair of eyes" and "how to incorporate the inherent dependence among high-myopia status and axial length for both eyes." The classification-regression task is modeled as a novel 4-dimensional muti-response regression, where discrete responses are allowed, that relates to two dependent 3rd-order tensors (3D ultrawide-field fundus images). We present a Vision Transformer-based bi-channel architecture, named CeViT, where the common features of a pair of eyes are extracted via a shared Transformer encoder, and the interocular asymmetries are modeled through separated multilayer perceptron heads. Statistically, we model the conditional dependence among mixture of discrete-continuous responses given the image covariates by a so-called copula loss. We establish a new theoretical framework regarding fine-tuning on CeViT based on latent representations, allowing the black-box fine-tuning procedure interpretable and guaranteeing higher relative efficiency of fine-tuning weight estimation in the asymptotic setting. We apply CeViT to an annotated ultrawide-field fundus image dataset collected by Shanghai Eye \& ENT Hospital, demonstrating that CeViT enhances the baseline model in both accuracy of classifying high-myopia and prediction of AL on both eyes.

Gabriel B. Margolis, Tao Chen, Kartik Paigwar et al.

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.

Benson Chen, Xiang Fu, Regina Barzilay et al.

Searching for novel molecular compounds with desired properties is an important problem in drug discovery. Many existing frameworks generate molecules one atom at a time. We instead propose a flexible editing paradigm that generates molecules using learned molecular fragments--meaningful substructures of molecules. To do so, we train a variational autoencoder (VAE) to encode molecular fragments in a coherent latent space, which we then utilize as a vocabulary for editing molecules to explore the complex chemical property space. Equipped with the learned fragment vocabulary, we propose Fragment-based Sequential Translation (FaST), which learns a reinforcement learning (RL) policy to iteratively translate model-discovered molecules into increasingly novel molecules while satisfying desired properties. Empirical evaluation shows that FaST significantly improves over state-of-the-art methods on benchmark single/multi-objective molecular optimization tasks.

Tian Xie, Xiang Fu, Octavian-Eugen Ganea et al.

Generating the periodic structure of stable materials is a long-standing challenge for the material design community. This task is difficult because stable materials only exist in a low-dimensional subspace of all possible periodic arrangements of atoms: 1) the coordinates must lie in the local energy minimum defined by quantum mechanics, and 2) global stability also requires the structure to follow the complex, yet specific bonding preferences between different atom types. Existing methods fail to incorporate these factors and often lack proper invariances. We propose a Crystal Diffusion Variational Autoencoder (CDVAE) that captures the physical inductive bias of material stability. By learning from the data distribution of stable materials, the decoder generates materials in a diffusion process that moves atomic coordinates towards a lower energy state and updates atom types to satisfy bonding preferences between neighbors. Our model also explicitly encodes interactions across periodic boundaries and respects permutation, translation, rotation, and periodic invariances. We significantly outperform past methods in three tasks: 1) reconstructing the input structure, 2) generating valid, diverse, and realistic materials, and 3) generating materials that optimize a specific property. We also provide several standard datasets and evaluation metrics for the broader machine learning community.

Xiang Fu, Ge Yang, Pulkit Agrawal et al.

Current model-based reinforcement learning methods struggle when operating from complex visual scenes due to their inability to prioritize task-relevant features. To mitigate this problem, we propose learning Task Informed Abstractions (TIA) that explicitly separates reward-correlated visual features from distractors. For learning TIA, we introduce the formalism of Task Informed MDP (TiMDP) that is realized by training two models that learn visual features via cooperative reconstruction, but one model is adversarially dissociated from the reward signal. Empirical evaluation shows that TIA leads to significant performance gains over state-of-the-art methods on many visual control tasks where natural and unconstrained visual distractions pose a formidable challenge.

Lifang Deng, Jin Niu, Angulia Yang et al.

User behavior modeling is a key technique for recommender systems. However, most methods focus on head users with large-scale interactions and hence suffer from data sparsity issues. Several solutions integrate side information such as demographic features and product reviews, another is to transfer knowledge from other rich data sources. We argue that current methods are limited by the strict privacy policy and have low scalability in real-world applications and few works consider the behavioral characteristics behind long-tailed users. In this work, we propose the Hybrid Interest Modeling (HIM) network to hybrid both personalized interest and semi-personalized interest in learning long-tailed users' preferences in the recommendation. To achieve this, we first design the User Behavior Pyramid (UBP) module to capture the fine-grained personalized interest of high confidence from sparse even noisy positive feedbacks. Moreover, the individual interaction is too sparse and not enough for modeling user interest adequately, we design the User Behavior Clustering (UBC) module to learn latent user interest groups with self-supervised learning mechanism novelly, which capture coarse-grained semi-personalized interest from group-item interaction data. Extensive experiments on both public and industrial datasets verify the superiority of HIM compared with the state-of-the-art baselines.

Yong Liu, Dongyang Wang, Shichuan Xue et al.

Quantum state tomography is a key process in most quantum experiments. In this work, we employ quantum machine learning for state tomography. Given an unknown quantum state, it can be learned by maximizing the fidelity between the output of a variational quantum circuit and this state. The number of parameters of the variational quantum circuit grows linearly with the number of qubits and the circuit depth, so that only polynomial measurements are required, even for highly-entangled states. After that, a subsequent classical circuit simulator is used to transform the information of the target quantum state from the variational quantum circuit into a familiar format. We demonstrate our method by performing numerical simulations for the tomography of the ground state of a one-dimensional quantum spin chain, using a variational quantum circuit simulator. Our method is suitable for near-term quantum computing platforms, and could be used for relatively large-scale quantum state tomography for experimentally relevant quantum states.

Xiang Fu, Shangdi Yu, Austin R. Benson

Large Question-and-Answer (Q&A) platforms support diverse knowledge curation on the Web. While researchers have studied user behavior on the platforms in a variety of contexts, there is relatively little insight into important by-products of user behavior that also encode knowledge. Here, we analyze and model the macroscopic structure of tags applied by users to annotate and catalog questions, using a collection of 168 Stack Exchange websites. We find striking similarity in tagging structure across these Stack Exchange communities, even though each community evolves independently (albeit under similar guidelines). Using our empirical findings, we develop a simple generative model that creates random bipartite graphs of tags and questions. Our model accounts for the tag frequency distribution but does not explicitly account for co-tagging correlations. Even under these constraints, we demonstrate empirically and theoretically that our model can reproduce a number of statistical properties of the co-tagging graph that links tags appearing in the same post.