Miracle-dz/UniFAR-FTUs huggingface dataset:
Highly efficient and transferable interatomic potentials for {\alpha}-iron and {\alpha}-iron/hydrogen binary systems using deep neural networks

Artificial neural network potentials (NNPs) have emerged as effective tools for understanding atomic interactions at the atomic scale in various phenomena. Recently, we developed highly transferable NNPs for {\alpha}-iron and {\alpha}-iron/hydrogen binary systems (Physical Review Materials 5 (11), 113606, 2021). These potentials allowed us to investigate deformation and fracture in {\alpha}-iron under the influence of hydrogen. However, the computational cost of the NNP remains relatively high compared to empirical potentials, limiting their applicability in addressing practical issues related to hydrogen embrittlement. In this work, building upon our prior research on iron-hydrogen NNP, we developed a new NNP that not only maintains the excellent transferability but also significantly improves computational efficiency (more than 40 times faster). We applied this new NNP to study the impact of hydrogen on the cracking of iron and the deformation of polycrystalline iron. We employed large-scale through-thickness {110}<110>crack models and large-scale polycrystalline {\alpha}-iron models. The results clearly show that hydrogen atoms segregated at crack tips promote brittle-cleavage failure followed by crack growth. Additionally, hydrogen atoms at grain boundaries facilitate the nucleation of intergranular nanovoids and subsequent intergranular fracture. We anticipate that this high-efficiency NNP will serve as a valuable tool for gaining atomic-scale insights into hydrogen embrittlement.
A Data-Driven, Non-Linear, Parameterized Reduced Order Model of Metal 3D Printing

Directed energy deposition (DED) is a promising metal additive manufacturing technology capable of 3D printing metal parts with complex geometries at lower cost compared to traditional manufacturing. The technology is most effective when process parameters like laser scan speed and power are optimized for a particular geometry and alloy. To accelerate optimization, we apply a data-driven, parameterized, non-linear reduced-order model (ROM) called Gaussian Process Latent Space Dynamics Identification (GPLaSDI) to physics-based DED simulation data. With an appropriate choice of hyperparameters, GPLaSDI is an effective ROM for this application, with a worst-case error of about 8% and a speed-up of about 1,000,000x with respect to the corresponding physics-based data.
Understanding Your Agent: Leveraging Large Language Models for Behavior Explanation

Intelligent agents such as robots are increasingly deployed in real-world, safety-critical settings. It is vital that these agents are able to explain the reasoning behind their decisions to human counterparts; however, their behavior is often produced by uninterpretable models such as deep neural networks. We propose an approach to generate natural language explanations for an agent's behavior based only on observations of states and actions, thus making our method independent from the underlying model's representation. For such models, we first learn a behavior representation and subsequently use it to produce plausible explanations with minimal hallucination while affording user interaction with a pre-trained large language model. We evaluate our method in a multi-agent search-and-rescue environment and demonstrate the effectiveness of our explanations for agents executing various behaviors. Through user studies and empirical experiments, we show that our approach generates explanations as helpful as those produced by a human domain expert while enabling beneficial interactions such as clarification and counterfactual queries.
Matrix discrepancy and the log-rank conjecture

Given an $m\times n$ binary matrix $M$ with $|M|=p\cdot mn$ (where $|M|$ denotes the number of 1 entries), define the discrepancy of $M$ as $\mbox{disc}(M)=\displaystyle\max_{X\subset [m], Y\subset [n]}\big||M[X\times Y]|-p|X|\cdot |Y|\big|$. Using semidefinite programming and spectral techniques, we prove that if $\mbox{rank}(M)\leq r$ and $p\leq 1/2$, then $$\mbox{disc}(M)\geq \Omega(mn)\cdot \min\left\{p,\frac{p^{1/2}}{\sqrt{r}}\right\}. $$ We use this result to obtain a modest improvement of Lovett's best known upper bound on the log-rank conjecture. We prove that any $m\times n$ binary matrix $M$ of rank at most $r$ contains an $(m\cdot 2^{-O(\sqrt{r})})\times (n\cdot 2^{-O(\sqrt{r})})$ sized all-1 or all-0 submatrix, which implies that the deterministic communication complexity of any Boolean function of rank $r$ is at most $O(\sqrt{r})$.
Real-Time Vibration-Based Bearing Fault Diagnosis Under Time-Varying Speed Conditions

Detection of rolling-element bearing faults is crucial for implementing proactive maintenance strategies and for minimizing the economic and operational consequences of unexpected failures. However, many existing techniques are developed and tested under strictly controlled conditions, limiting their adaptability to the diverse and dynamic settings encountered in practical applications. This paper presents an efficient real-time convolutional neural network (CNN) for diagnosing multiple bearing faults under various noise levels and time-varying rotational speeds. Additionally, we propose a novel Fisher-based spectral separability analysis (SSA) method to elucidate the effectiveness of the designed CNN model. We conducted experiments on both healthy bearings and bearings afflicted with inner race, outer race, and roller ball faults. The experimental results show the superiority of our model over the current state-of-the-art approach in three folds: it achieves substantial accuracy gains of up to 15.8%, it is robust to noise with high performance across various signal-to-noise ratios, and it runs in real-time with processing durations five times less than acquisition. Additionally, by using the proposed SSA technique, we offer insights into the model's performance and underscore its effectiveness in tackling real-world challenges.
New Online Communities: Graph Deep Learning on Anonymous Voting Networks to Identify Sybils in Polycentric Governance

This research examines the polycentric governance of digital assets in blockchain-based Decentralized Autonomous Organizations (DAOs). It offers a theoretical framework and addresses a critical challenge facing decentralized governance by developing a method to identify sybils, or spurious identities. Sybils pose significant organizational sustainability threats to DAOs and other, commons-based online communities, and threat models are identified. The experimental method uses graph deep learning techniques to identify sybil activity in a DAO governance dataset (snapshot.org). Specifically, a Graph Convolutional Neural Network (GCNN) learned voting behaviours and a fast k-means vector clustering algorithm (FAISS) used high-dimensional embeddings to identify similar nodes in a graph. The results reveal that deep learning can effectively identify sybils, reducing the voting graph by 2-5%. This research underscores the importance of sybil resistance in DAOs and offers a novel perspective on decentralized governance, informing future policy, regulation, and governance practices.
BN-embedded monolayer graphene with tunable electronic and topological properties

Finding an effective and controllable way to create a sizable energy gap in graphene-based systems has been a challenging topic of intensive research. We propose that the hybrid of boron nitride and graphene (h-BNC) at low BN doping serves as an ideal platform for band-gap engineering and valleytronic applications. We report a systematic first-principles study of the atomic configurations and band gap opening for energetically favorable BN patches embedded in graphene. Based on first-principles calculations, we construct a tight-binding model to simulate general doping configurations in large supercells. Unexpectedly, the calculations find a linear dependence of the band gap on the effective BN concentration at low doping, arising from an induced effective on-site energy difference at the two C sublattices as they are substituted by B and N dopants alternately. The significant and tunable band gap of a few hundred meVs, with preserved topological properties of graphene and feasible sample preparation in the laboratory, presents great opportunities to realize valley physics applications in graphene systems at room temperature.
DGMem: Learning Visual Navigation Policy without Any Labels by Dynamic Graph Memory

In recent years, learning-based approaches have demonstrated significant promise in addressing intricate navigation tasks. Traditional methods for training deep neural network navigation policies rely on meticulously designed reward functions or extensive teleoperation datasets as navigation demonstrations. However, the former is often confined to simulated environments, and the latter demands substantial human labor, making it a time-consuming process. Our vision is for robots to autonomously learn navigation skills and adapt their behaviors to environmental changes without any human intervention. In this work, we discuss the self-supervised navigation problem and present Dynamic Graph Memory (DGMem), which facilitates training only with on-board observations. With the help of DGMem, agents can actively explore their surroundings, autonomously acquiring a comprehensive navigation policy in a data-efficient manner without external feedback. Our method is evaluated in photorealistic 3D indoor scenes, and empirical studies demonstrate the effectiveness of DGMem.
ESG Accountability Made Easy: DocQA at Your Service

We present Deep Search DocQA. This application enables information extraction from documents via a question-answering conversational assistant. The system integrates several technologies from different AI disciplines consisting of document conversion to machine-readable format (via computer vision), finding relevant data (via natural language processing), and formulating an eloquent response (via large language models). Users can explore over 10,000 Environmental, Social, and Governance (ESG) disclosure reports from over 2000 corporations. The Deep Search platform can be accessed at: https://ds4sd.github. io.
Multi-Label Annotation for Visual Multi-Task Learning Models

Deep learning requires large amounts of data, and a well-defined pipeline for labeling and augmentation. Current solutions support numerous computer vision tasks with dedicated annotation types and formats, such as bounding boxes, polygons, and key points. These annotations can be combined into a single data format to benefit approaches such as multi-task models. However, to our knowledge, no available labeling tool supports the export functionality for a combined benchmark format, and no augmentation library supports transformations for the combination of all. In this work, these functionalities are presented, with visual data annotation and augmentation to train a multi-task model (object detection, segmentation, and key point extraction). The tools are demonstrated in two robot perception use cases. For more details, please visit https: //gaurangsharma18.github. io/website/MultiLabel/index.html.
Uncertainty Guided Global Memory Improves Multi-Hop Question Answering

Transformers have become the gold standard for many natural language processing tasks and, in particular, for multi-hop question answering (MHQA). This task includes processing a long document and reasoning over the multiple parts of it. The landscape of MHQA approaches can be classified into two primary categories. The first group focuses on extracting supporting evidence, thereby constraining the QA model's context to predicted facts. Conversely, the second group relies on the attention mechanism of the long input encoding model to facilitate multi-hop reasoning. However, attention-based token representations lack explicit global contextual information to connect reasoning steps. To address these issues, we propose GEMFormer, a two-stage method that first collects relevant information over the entire document to the memory and then combines it with local context to solve the task. Our experimental results show that fine-tuning a pre-trained model with memory-augmented input, including the most certain global elements, improves the model's performance on three MHQA datasets compared to the baseline. We also found that the global explicit memory contains information from supporting facts required for the correct answer.
A Survey on Deep Learning for Polyp Segmentation: Techniques, Challenges and Future Trends

Early detection and assessment of polyps play a crucial role in the prevention and treatment of colorectal cancer (CRC). Polyp segmentation provides an effective solution to assist clinicians in accurately locating and segmenting polyp regions. In the past, people often relied on manually extracted lower-level features such as color, texture, and shape, which often had issues capturing global context and lacked robustness to complex scenarios. With the advent of deep learning, more and more outstanding medical image segmentation algorithms based on deep learning networks have emerged, making significant progress in this field. This paper provides a comprehensive review of polyp segmentation algorithms. We first review some traditional algorithms based on manually extracted features and deep segmentation algorithms, then detail benchmark datasets related to the topic. Specifically, we carry out a comprehensive evaluation of recent deep learning models and results based on polyp sizes, considering the pain points of research topics and differences in network structures. Finally, we discuss the challenges of polyp segmentation and future trends in this field. The models, benchmark datasets, and source code links we collected are all published at https://github.com/taozh2017/Awesome-Polyp-Segmentation.
ZeST-NeRF: Using temporal aggregation for Zero-Shot Temporal NeRFs

In the field of media production, video editing techniques play a pivotal role. Recent approaches have had great success at performing novel view image synthesis of static scenes. But adding temporal information adds an extra layer of complexity. Previous models have focused on implicitly representing static and dynamic scenes using NeRF. These models achieve impressive results but are costly at training and inference time. They overfit an MLP to describe the scene implicitly as a function of position. This paper proposes ZeST-NeRF, a new approach that can produce temporal NeRFs for new scenes without retraining. We can accurately reconstruct novel views using multi-view synthesis techniques and scene flow-field estimation, trained only with unrelated scenes. We demonstrate how existing state-of-the-art approaches from a range of fields cannot adequately solve this new task and demonstrate the efficacy of our solution. The resulting network improves quantitatively by 15% and produces significantly better visual results.
Accurate Dielectric Response of Solids: Combining the Bethe-Salpeter Equation with the Random Phase Approximation

The Bethe-Salpeter equation (BSE) can provide an accurate description of low-energy optical spectra of insulating crystals - even when excitonic effects are important. However, due to high computational costs it is only possible to include a few bands in the BSE Hamiltonian. As a consequence, the dielectric screening given by the real part of the dielectric function can be significantly underestimated by the BSE. Here we show that universally accurate optical response functions can be obtained by combining a four-point BSE-like equation for the irreducible polarisability with a two-point Dyson equation which includes the higher-lying transitions within the random phase approximation (RPA). The new method is referred to as BSE+. It has a computational cost comparable to the BSE but a much faster convergence with respect to the size of the electron-hole basis. We use the method to calculate refractive indices and electron energy loss spectra for a test set of semiconductors and insulators. In all cases the BSE+ yields excellent agreement with experimental data across a wide frequency range and outperforms both BSE and RPA.
First-order optimality conditions for non-commutative optimization problems

We consider the problem of optimizing the state average of a polynomial of non-commuting variables, over all states and operators satisfying a number of polynomial constraints, and over all Hilbert spaces where such states and operators are defined. Such non-commutative polynomial optimization (NPO) problems are routinely solved through hierarchies of semidefinite programming (SDP) relaxations. By phrasing the general NPO problem in Lagrangian form, we heuristically derive, via small variations on the problem variables, state and operator optimality conditions, both of which can be enforced by adding new positive semidefinite constraints to the SDP hierarchies. State optimality conditions are satisfied by all Archimedean (that is, bounded) NPO problems, and allow enforcing a new type of constraints: namely, restricting the optimization over states to the set of common ground states of an arbitrary number of operators. Operator optimality conditions are the non-commutative analogs of the Karush--Kuhn--Tucker (KKT) conditions, which are known to hold in many classical optimization problems. In this regard, we prove that a weak form of non-commutative operator optimality holds for all Archimedean NPO problems; stronger versions require the problem constraints to satisfy some qualification criterion, just like in the classical case. We test the power of the new optimality conditions by computing local properties of ground states of many-body spin systems and the maximum quantum violation of Bell inequalities.
Nanoscaled magnon transistor based on stimulated three-magnon splitting

Magnonics is a rapidly growing field, attracting much attention for its potential applications in data transport and processing. Many individual magnonic devices have been proposed and realized in laboratories. However, an integrated magnonic circuit with several separate magnonic elements has yet not been reported due to the lack of a magnonic amplifier to compensate for transport and processing losses. The magnon transistor reported in Chumak et al. [Nat. Commun. 5, 4700 (2014)] could only achieve a gain of 1.8, which is insufficient in many practical cases. Here, we use the stimulated three-magnon splitting phenomenon to numerically propose a concept of magnon transistor in which the energy of the gate magnons at 14.6 GHz is directly pumped into the energy of the source magnons at 4.2 GHz, thus achieving the gain of 9. The structure is based on the 100 nm wide YIG nano-waveguides, a directional coupler is used to mix the source and gate magnons, and a dual-band magnonic crystal is used to filter out the gate and idler magnons at 10.4 GHz frequency. The magnon transistor preserves the phase of the signal, and the design allows integration into a magnon circuit.
Choosing the parameter of the Fermat distance: navigating geometry and noise

The Fermat distance has been recently established as a useful tool for machine learning tasks when a natural distance is not directly available to the practitioner or to improve the results given by Euclidean distances by exploding the geometrical and statistical properties of the dataset. This distance depends on a parameter $\alpha$ that greatly impacts the performance of subsequent tasks. Ideally, the value of $\alpha$ should be large enough to navigate the geometric intricacies inherent to the problem. At the same, it should remain restrained enough to sidestep any deleterious ramifications stemming from noise during the process of distance estimation. We study both theoretically and through simulations how to select this parameter.
Compelling ReLU Network Initialization and Training to Leverage Exponential Scaling with Depth

A neural network with ReLU activations may be viewed as a composition of piecewise linear functions. For such networks, the number of distinct linear regions expressed over the input domain has the potential to scale exponentially with depth, but it is not expected to do so when the initial parameters are chosen randomly. This poor scaling can necessitate the use of overly large models to approximate even simple functions. To address this issue, we introduce a novel training strategy: we first reparameterize the network weights in a manner that forces an exponential number of activation patterns to manifest. Training first on these new parameters provides an initial solution that can later be refined by updating the underlying model weights. This approach allows us to produce function approximations that are several orders of magnitude better than their randomly initialized counterparts.
Low-rank optimization on Tucker tensor varieties

In the realm of tensor optimization, low-rank tensor decomposition, particularly Tucker decomposition, stands as a pivotal technique for reducing the number of parameters and for saving storage. We embark on an exploration of Tucker tensor varieties -- the set of tensors with bounded Tucker rank -- in which the geometry is notably more intricate than the well-explored geometry of matrix varieties. We give an explicit parametrization of the tangent cone of Tucker tensor varieties and leverage its geometry to develop provable gradient-related line-search methods for optimization on Tucker tensor varieties. The search directions are computed from approximate projections of antigradient onto the tangent cone, which circumvents the calculation of intractable metric projections. To the best of our knowledge, this is the first work concerning geometry and optimization on Tucker tensor varieties. In practice, low-rank tensor optimization suffers from the difficulty of choosing a reliable rank parameter. To this end, we incorporate the established geometry and propose a Tucker rank-adaptive method that is capable of identifying an appropriate rank during iterations while the convergence is also guaranteed. Numerical experiments on tensor completion with synthetic and real-world datasets reveal that the proposed methods are in favor of recovering performance over other state-of-the-art methods. Moreover, the rank-adaptive method performs the best across various rank parameter selections and is indeed able to find an appropriate rank.
Local causal effects with continuous exposures: A matching estimator for the average causal derivative effect

The estimation of causal effects is a fundamental goal in the field of causal inference. However, it is challenging for various reasons. One reason is that the exposure (or treatment) is naturally continuous in many real-world scenarios. When dealing with continuous exposure, dichotomizing the exposure variable based on a pre-defined threshold may result in a biased understanding of causal relationships. In this paper, we propose a novel causal inference framework that can measure the causal effect of continuous exposure. We define the expectation of a derivative of potential outcomes at a specific exposure level as the average causal derivative effect. Additionally, we propose a matching method for this estimator and propose a permutation approach to test the hypothesis of no local causal effect. We also investigate the asymptotic properties of the proposed estimator and examine its performance through simulation studies. Finally, we apply this causal framework in a real data example of Chronic Obstructive Pulmonary Disease (COPD) patients.