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Published work

53 published item(s)

preprint2026arXiv

CMKL: Modality-Aware Continual Learning for Evolving Biomedical Knowledge Graphs

Biomedical knowledge graphs are increasingly large, dynamic, and multimodal, driven by rapid advances in biotechnology such as high-throughput sequencing. Machine learning models can infer previously unobserved biomedical relationships and characterize biomedical entities in these graphs, but existing knowledge graph embedding methods and their continual learning extensions either assume static graph structure or fail to exploit multimodal information under evolving data distributions. They also apply uniform regularization across all model parameters, ignoring that different modalities may exhibit distinct forgetting dynamics as the graph evolves. We propose the Continual Multimodal Knowledge Graph Learner (CMKL), a CL framework for biomedical KGs that natively encodes structure, text, and molecules, fuses them through a Mixture-of-Experts (MoE) router, and protects previously learned knowledge with standard EWC regularization and a K-means-diverse multimodal replay buffer. We evaluate CMKL on a 129K-entity biomedical continual benchmark with 10 tasks. On continual biomedical entity classification, CMKL reaches AP 0.591 versus 0.370 for the strongest structural baseline, a 60% gain that is driven by access to multimodal features and preserved across the sequence with near-zero forgetting (AF 0.008). On continual relationship prediction, CMKL reaches AP $0.062$, matching Naive Sequential and EWC (0.058) within seed noise and outperforming Joint Training (0.047, p=0.045) and LKGE (0.039). A frozen-text ablation reaches AP 0.136, more than double any jointly trained model, yet that signal is unreachable by margin-ranking gradients: the greedy-modality asymmetry lives at the representation level, not the fusion level, and MoE routing manages it by suppressing the unreachable modality without forcing it through a learned bottleneck. Code: github.com/yradwan147/cmkl-neurips2026

preprint2026arXiv

PrimeKG-CL: A Continual Graph Learning Benchmark on Evolving Biomedical Knowledge Graphs

Biomedical knowledge graphs underwrite drug repurposing and clinical decision support, yet the upstream ontologies they depend on update on independent cycles that add millions of edges and deprecate hundreds of thousands more between releases. Yet existing continual graph learning has been studied almost exclusively on synthetic random splits of static, generic KGs, a regime that cannot reproduce the asynchronous, structured evolution real biomedical KGs undergo. To this end, we introduce PrimeKG-CL, a CGL benchmark built from nine authoritative biomedical databases (129K+ nodes, 8.1M+ edges, 10 node types, 30 relation types) with two genuine temporal snapshots (June 2021, July 2023; 5.83M edges added, 889K removed, 7.21M persistent), 10 entity-type-grouped tasks, multimodal node features, and a per-task persistent/added/removed test stratification. On three tasks (biomedical relationship prediction, entity classification, KGQA), we evaluate six CL strategies across four KGE decoders, plus LKGE, an LLM-RAG agent, and CMKL. We find that decoder choice and continual learning strategy interact strongly: no single strategy performs best across all decoders, and mismatched combinations can significantly degrade performance. Moreover, only DistMult exhibits a clear separation between persistent and deprecated knowledge, indicating that standard metrics conflate retention of still-valid facts with failure to forget outdated ones; this effect is absent under RotatE. In addition, multimodal features improve entity-level tasks by up to 60%, and a recent CKGE framework (IncDE) failed to scale to our 5.67M-triple base task across five attempts up to 350GB RAM. Data, pipeline, baselines, and the stratified split are released openly. Dataset:huggingface.co/datasets/yradwan147/PrimeKGCL|Code:github.com/yradwan147/primekg-cl-neurips2026

preprint2024arXiv

DeepSeek LLM: Scaling Open-Source Language Models with Longtermism

The rapid development of open-source large language models (LLMs) has been truly remarkable. However, the scaling law described in previous literature presents varying conclusions, which casts a dark cloud over scaling LLMs. We delve into the study of scaling laws and present our distinctive findings that facilitate scaling of large scale models in two commonly used open-source configurations, 7B and 67B. Guided by the scaling laws, we introduce DeepSeek LLM, a project dedicated to advancing open-source language models with a long-term perspective. To support the pre-training phase, we have developed a dataset that currently consists of 2 trillion tokens and is continuously expanding. We further conduct supervised fine-tuning (SFT) and Direct Preference Optimization (DPO) on DeepSeek LLM Base models, resulting in the creation of DeepSeek Chat models. Our evaluation results demonstrate that DeepSeek LLM 67B surpasses LLaMA-2 70B on various benchmarks, particularly in the domains of code, mathematics, and reasoning. Furthermore, open-ended evaluations reveal that DeepSeek LLM 67B Chat exhibits superior performance compared to GPT-3.5.

preprint2022arXiv

$\rm ^{83}Rb$/$\rm ^{83m}Kr$ production and cross-section measurement with 3.4 MeV and 20 MeV proton beams

$\rm ^{83m}Kr$, with a short lifetime, is an ideal calibration source for liquid xenon or liquid argon detectors. The $\rm ^{83m}Kr$ isomer can be generated through the decay of $\rm ^{83} Rb$ isotope which is usually produced by proton beams bombarding natural krypton atoms. In this paper, we report a successful production of $\rm ^{83}Rb/^{83m}Kr$ with a proton beam energy of 3.4 MeV, and the first measurement of the production rate with such low energy proton beams. Another production attempt is performed using the newly available 20 MeV proton beam in China, and the measured production rate is consistent with previous measurements. The produced $\rm ^{83m}Kr$ source has been successfully injected into the PandaX-II liquid xenon detector, yielding enough statistics for detector calibration.

preprint2022arXiv

Forecasting SQL Query Cost at Twitter

With the advent of the Big Data era, it is usually computationally expensive to calculate the resource usages of a SQL query with traditional DBMS approaches. Can we estimate the cost of each query more efficiently without any computation in a SQL engine kernel? Can machine learning techniques help to estimate SQL query resource utilization? The answers are yes. We propose a SQL query cost predictor service, which employs machine learning techniques to train models from historical query request logs and rapidly forecasts the CPU and memory resource usages of online queries without any computation in a SQL engine. At Twitter, infrastructure engineers are maintaining a large-scale SQL federation system across on-premises and cloud data centers for serving ad-hoc queries. The proposed service can help to improve query scheduling by relieving the issue of imbalanced online analytical processing (OLAP) workloads in the SQL engine clusters. It can also assist in enabling preemptive scaling. Additionally, the proposed approach uses plain SQL statements for the model training and online prediction, indicating it is both hardware and software-agnostic. The method can be generalized to broader SQL systems and heterogeneous environments. The models can achieve 97.9\% accuracy for CPU usage prediction and 97\% accuracy for memory usage prediction.

preprint2022arXiv

Improving Pedestrian Priority via Grouping and Virtual Lanes

The shared space design is applied in urban streets to support barrier-free movement and integrate traffic participants (such as pedestrians, cyclists and vehicles) into a common road space. Regardless of the low-speed environment, sharing space with motor vehicles can make vulnerable road users feel uneasy. Yet, walking in groups increases their confidence as well as influence the yielding behavior of drivers. Therefore, we propose an innovative approach to support the crossing of pedestrians via grouping and project the virtual lanes in shared spaces. This paper presents the important components of the crowd steering system, discusses the enablers and gaps in the current approach, and illustrates the proposed idea with concept diagrams.

preprint2022arXiv

LAMOST MRS-N Observations of the W80 Region

The spectral observations and analysis for the W80 Region are presented by using the data of Medium-Resolution Spectroscopic Survey of Nebulae (MRS-N) with the Large Sky Area Multi-Object Fiber Spectroscopy Telescope (LAMOST). A total of 2982 high-quality nebular spectra have been obtained in the 20 square degree field of view (FoV) which covers the W80 complex, and the largest sample of spectral data have been established for the first time. The relative intensities, radial velocities (RVs), and Full Widths at Half Maximum (FWHMs) are measured with the high spectral resolution of LAMOST MRS, for H$α$ $λ$ 6563 Å, [\ion{N}{ii}] $λ$$λ$ 6548 Å, 6584 Å\ , and [\ion{S}{ii}] $λ$$λ$ 6716 Å, 6731 Å\ emission lines. In the field of view of whole W80 Region, the strongest line emissions are found to be consistent with the bright nebulae, NGC 7000, IC 5070, and LBN 391, and weak line emissions also truly exist in the Middle Region, where no bright nebulae are detected by the wide-band optical observations. The large-scale spectral observations to the W80 Region reveal the systematic spatial variations of RVs and FWHMs, and several unique structural features. A 'curved feature' to the east of the NGC 7000, and a 'jet feature' to the west of the LBN 391 are detected to be showing with larger radial velocities. A 'wider FWHM region' is identified in the eastern part of the NGC 7000. The variations of [\ion{S}{ii}] / H$α$ ratios display a gradient from southwest to northeast in the NGC 7000 region, and manifest a ring shape around the 'W80 bubble' ionized by an O-type star in the L935. Further spectral and multi-band observations are guaranteed to investigate in detail the structural features.

preprint2022arXiv

N-Cloth: Predicting 3D Cloth Deformation with Mesh-Based Networks

We present a novel mesh-based learning approach (N-Cloth) for plausible 3D cloth deformation prediction. Our approach is general and can handle cloth or obstacles represented by triangle meshes with arbitrary topologies. We use graph convolution to transform the cloth and object meshes into a latent space to reduce the non-linearity in the mesh space. Our network can predict the target 3D cloth mesh deformation based on the initial state of the cloth mesh template and the target obstacle mesh. Our approach can handle complex cloth meshes with up to 100K triangles and scenes with various objects corresponding to SMPL humans, non-SMPL humans or rigid bodies. In practice, our approach can be used to generate plausible cloth simulation at 30-45 fps on an NVIDIA GeForce RTX 3090 GPU. We highlight its benefits over prior learning-based methods and physically-based cloth simulators.

preprint2022arXiv

On the improved conditions for some primal-dual algorithms

The convex minimization of $f(\mathbf{x})+g(\mathbf{x})+h(\mathbf{A}\mathbf{x})$ over $\mathbb{R}^n$ with differentiable $f$ and linear operator $\mathbf{A}: \mathbb{R}^n\rightarrow \mathbb{R}^m$, has been well-studied in the literature. By considering the primal-dual optimality of the problem, many algorithms are proposed from different perspectives such as monotone operator scheme and fixed point theory. In this paper, we start with a base algorithm to reveal the connection between several algorithms such as AFBA, PD3O and Chambolle-Pock. Then, we prove its convergence under a relaxed assumption associated with the linear operator and characterize the general constraint on primal and dual stepsizes. The result improves the upper bound of stepsizes of AFBA and indicates that Chambolle-Pock, as the special case of the base algorithm when $f=0$, can take the stepsize of the dual iteration up to $4/3$ of the previously proven one.

preprint2022arXiv

Program Adverbs and Tlön Embeddings

Free monads (and their variants) have become a popular general-purpose tool for representing the semantics of effectful programs in proof assistants. These data structures support the compositional definition of semantics parameterized by uninterpreted events, while admitting a rich equational theory of equivalence. But monads are not the only way to structure effectful computation, why should we limit ourselves? In this paper, inspired by applicative functors, selective functors, and other structures, we define a collection of data structures and theories, which we call program adverbs, that capture a variety of computational patterns. Program adverbs are themselves composable, allowing them to be used to specify the semantics of languages with multiple computation patterns. We use program adverbs as the basis for a new class of semantic embeddings called Tlön embeddings. Compared with embeddings based on free monads, Tlön embeddings allow more flexibility in computational modeling of effects, while retaining more information about the program's syntactic structure.

preprint2022arXiv

Scattering Amplitudes of Kaluza-Klein Strings and Extended Massive Double-Copy

We study the scattering amplitudes of massive Kaluza-Klein (KK) states of open and closed bosonic strings under toroidal compactification. We analyze the structure of vertex operators for the KK strings and derive an extended massive KLT-like relation which connects the $N$-point KK closed-string amplitude to the products of two KK open-string amplitudes at tree level. Taking the low energy field-theory limit of vanishing Regge slope, we derive double-copy construction formula of the $N$-point massive KK graviton amplitude from the sum of proper products of the corresponding KK gauge boson amplitudes. Then, using the string-based massive double-copy formula, we derive the exact tree-level four-point KK gauge boson amplitudes and KK graviton amplitudes, which fully agree with those given by the KK field-theory calculations. With these, we give an explicit prescription on constructing the exact four-point KK graviton amplitudes from the sum of proper products of the corresponding color-ordered KK gauge boson amplitudes. We further analyze the string-based double-copy construction of five-point and six-point scattering amplitudes of massive KK gauge bosons and KK gravitons.

preprint2022arXiv

Taming Hybrid-Cloud Fast and Scalable Graph Analytics at Twitter

We have witnessed a boosted demand for graph analytics at Twitter in recent years, and graph analytics has become one of the key parts of Twitter's large-scale data analytics and machine learning for driving engagement, serving the most relevant content, and promoting healthier conversations. However, infrastructure for graph analytics has historically not been an area of investment at Twitter, resulting in a long timeline and huge engineering effort for each project to deal with graphs at the Twitter scale. How do we build a unified graph analytics user experience to fulfill modern data analytics on various graph scales spanning from thousands to hundreds of billions of vertices and edges? To bring fast and scalable graph analytics capability into production, we investigate the challenges we are facing in large-scale graph analytics at Twitter and propose a unified graph analytics platform for efficient, scalable, and reliable graph analytics across on-premises and cloud, to fulfill the requirements of diverse graph use cases and challenging scales. We also conduct quantitative benchmarking on Twitter's production-level graph use cases between popular graph analytics frameworks to certify our solution.

preprint2022arXiv

The Data Processing of the LAMOST Medium-Resolution Spectral Survey of Galactic Nebulae (LAMOST MRS-N Pipeline)

The Large sky Area Multi-Object Fiber Spectroscopic Telescope (LAMOST) medium-resolution spectral survey of Galactic Nebulae (MRS-N) has conducted for three years since Sep. 2018 and observed more than 190 thousands nebular spectra and 20 thousands stellar spectra. However, there is not yet a data processing pipeline for nebular data. To significantly improve the accuracy of nebulae classification and their physical parameters, we developed the MRS-N Pipeline. This article presented in detail each data processing step of the MRS-N Pipeline, such as removing cosmic rays, merging single exposure, fitting sky light emission lines, subtracting skylight, wavelength recalibration, measuring nebular parameters, creating catalogs and packing spectra. Finally, a description of the data products, including nebular spectra files and parameter catalogs, is provided.

preprint2021arXiv

Data-driven computation methods for quasi-stationary distribution and sensitivity analysis

This paper studies computational methods for quasi-stationary distributions (QSDs). We first proposed a data-driven solver that solves Fokker-Planck equations for QSDs. Similar as the case of Fokker-Planck equations for invariant probability measures, we set up an optimization problem that minimizes the distance from a low-accuracy reference solution, under the constraint of satisfying the linear relation given by the discretized Fokker-Planck operator. Then we use coupling method to study the sensitivity of a QSD against either the change of boundary condition or the diffusion coefficient. The 1-Wasserstein distance between a QSD and the corresponding invariant probability measure can be quantitatively estimated. Some numerical results about both computation of QSDs and their sensitivity analysis are provided.

preprint2021arXiv

Exploring the Regulatory Function of the N-terminal Domain of SARS-CoV-2 Spike Protein Through Molecular Dynamics Simulation

SARS-CoV-2 is what has caused the COVID-19 pandemic. Early viral infection is mediated by the SARS-CoV-2 homo-trimeric Spike (S) protein with its receptor binding domains (RBDs) in the receptor-accessible state. We performed molecular dynamics simulation on the S protein with a focus on the function of its N-terminal domains (NTDs). Our study reveals that the NTD acts as a "wedge" and plays a crucial regulatory role in the conformational changes of the S protein. The complete RBD structural transition is allowed only when the neighboring NTD that typically prohibits the RBD's movements as a wedge detaches and swings away. Based on this NTD "wedge" model, we propose that the NTD-RBD interface should be a potential drug target.

preprint2021arXiv

Flexible daytime radiative cooling enhanced by enabling three-phase composites with scattering interfaces between silica-microspheres and hierarchical porous coatings

Daytime radiative cooling has attracted considerable attention recently due to its tremendous potential for passively exploiting the coldness of deep-sky as clean and renewable energy. Many advanced materials with novel photonic micro-nanostructures have already been developed to enable highly efficient daytime radiative coolers, among which the flexible hierarchical porous coatings (HPCs) are a more distinguished category. However, it is still hard to precisely control the size distribution of the randomized pores within the HPCs, usually resulting in a deficient solar reflection at the near-infrared optical regime under diverse fabrication conditions of the coatings. We report here a three-phase (i.e., air pore-phase, microsphere-phase and polymer-phase) self-assembled hybrid porous composite coating which dramatically increases the average solar reflectance and yields a remarkable temperature drop of ~10 degC and 30 degC compared to the ambient circumstance and black paint, respectively, according to the rooftop measurements. Mie theory and Monte Carlo simulations reveal the origin of the low reflectivity of as-prepared two-phase porous HPCs, and the optical cooling improvement of the three-phase porous composite coatings is attributed to the newly generated interfaces possessing the high scattering efficiency between the hierarchical pores and silica microspheres hybridized with appropriate mass fractions. As a result, the hybrid porous composite approach enhances the whole performance of the coatings, which provides a promising alternative to the flexible daytime radiative cooler.

preprint2021arXiv

On linear convergence of two decentralized algorithms

Decentralized algorithms solve multi-agent problems over a connected network, where the information can only be exchanged with the accessible neighbors. Though there exist several decentralized optimization algorithms, there are still gaps in convergence conditions and rates between decentralized and centralized algorithms. In this paper, we fill some gaps by considering two decentralized algorithms: EXTRA and NIDS. They both converge linearly with strongly convex objective functions. We will answer two questions regarding them. What are the optimal upper bounds for their stepsizes? Do decentralized algorithms require more properties on the functions for linear convergence than centralized ones? More specifically, we relax the required conditions for linear convergence of both algorithms. For EXTRA, we show that the stepsize is comparable to that of centralized algorithms. For NIDS, the upper bound of the stepsize is shown to be exactly the same as the centralized ones. In addition, we relax the requirement for the objective functions and the mixing matrices. We provide the linear convergence results for both algorithms under the weakest conditions.

preprint2021arXiv

Passive radiative temperature regulator: principles and absorption-emission manipulation

As a representative device exploiting both the solar energy and the radiative cooling of deep-sky, the radiative temperature regulator (RTR) could switch between heating and cooling modes self-adaptively at different temperatures. However, the concept of RTR is challenging to be implemented due to the intense parasitic absorption in phase-changing layers. Here, based on the theoretical framework of energy conservation, we quantitatively reveal the intrinsic relationships between solar heating and radiative cooling, especially addressing the fundamental limiting factors, including the parasitic absorption and the spectral emission selectivity, as well as the dynamic responses of the phase-changing device under various operating conditions. The investigation presents more insight into the underlying physics of RTRs and provides feasible architectures for realizing such a kind of new functional device.

preprint2021arXiv

Switching off microcavity polariton condensate near the exceptional point

Gain and loss modulation are ubiquitous in nature. An exceptional point arises when both the eigenvectors and eigenvalues coalesce, which in a physical system can be achieved by engineering the gain and loss coefficients, leading to a wide variety of counter-intuitive phenomena. In this work we demonstrate the existence of an exceptional point in an exciton polariton condensate in a double-well potential. Remarkably, near the exceptional point, the polariton condensate localized in one potential well can be switched off by an additional optical excitation in the other well with very low (far below threshold) laser power which surprisingly induces additional loss into the system. Increasing the power of the additional laser leads to a situation in which gain dominates in both wells again, such that the polaritons re-condense with almost the same density in the two potential wells. Our results offer a simple way to optically manipulate the polariton lasing process in a double-well potential structure. Extending such configuration to complex potential well lattices offers exciting prospects to explore high-order exceptional points and non-Hermitian topological photonics in a non-equilibrium many-body system.

preprint2020arXiv

Exciton interaction induced spin splitting in MoS$_2$ monolayer

By pumping nonresonantly a MoS$_2$ monolayer at $13$ K under a circularly polarized cw laser, we observe exciton energy redshifts that break the degeneracy between B excitons with opposite spin. The energy splitting increases monotonically with the laser power reaching as much as $18$ meV, while it diminishes with the temperature. The phenomenon can be explained theoretically by considering simultaneously the bandgap renormalization which gives rise to the redshift and exciton-exciton Coulomb exchange interaction which is responsible for the spin-dependent splitting. Our results offer a simple scheme to control the valley degree of freedom in MoS$_2$ monolayer and provide an accessible method in investigating many-body exciton exciton interaction in such materials.

preprint2020arXiv

From deterministic dynamics to thermodynamic laws II: Fourier's law and mesoscopic limit equation

This paper consider the mesoscopic limit of a stochastic energy exchange model that is numerically derived from deterministic dynamics. The law of large numbers and the central limit theorems are proved. We show that the limit of the stochastic energy exchange model is a discrete heat equation that satisfies Fourier's law. In addition, when the system size (number of particles) is large, the stochastic energy exchange is approximated by a stochastic differential equation, called the mesoscopic limit equation.

preprint2020arXiv

Massive suppression of proximity pairing in topological (Bi$_{1-x}$Sb$_{x})_2$Te$_3$ films on niobium

Interfacing bulk conducting topological Bi$_2$Se$_3$ films with s-wave superconductors initiates strong superconducting order in the nontrivial surface states. However, bulk insulating topological (Bi$_{1-x}$Sb$_{x})_2$Te$_3$ films on bulk Nb instead exhibit a giant attenuation of surface superconductivity, even for films only two-layers thick. This massive suppression of proximity pairing is evidenced by ultrahigh-resolution band mappings and by contrasting quantified superconducting gaps with those of heavily n-doped topological Bi$_2$Se$_3$/Nb. The results underscore the limitations of using superconducting proximity effects to realize topological superconductivity in nearly intrinsic systems.

preprint2020arXiv

Merger of Dark Matter Axion Clumps and Resonant Photon Emission

A portion of light scalar dark matter, especially axions, may organize into gravitationally bound clumps (stars) and be present in large number in the galaxy today. It is therefore of utmost interest to determine if there are novel observational signatures of this scenario. Work has shown that for moderately large axion-photon couplings, such clumps can undergo parametric resonance into photons, for clumps above a critical mass $M^{\star}_c$ determined precisely by some of us in Ref. [1]. In order to obtain a clump above the critical mass in the galaxy today would require mergers. In this work we perform full 3-dimensional simulations of pairs of axion clumps and determine the conditions under which mergers take place through the emission of scalar waves, including analyzing head-on and non-head-on collisions, phase dependence, and relative velocities. Consistent with other work in the literature, we find that the final mass from the merger $M^{\star}_{\text{final}}\approx 0.7(M^{\star}_1+M^{\star}_2)$ is larger than each of the original clump masses (for $M^{\star}_1\sim M^{\star}_2$). Hence, it is possible for sub-critical mass clumps to merge and become super-critical and therefore undergo parametric resonance into photons. We find that mergers are expected to be kinematically allowed in the galaxy today for high Peccei-Quinn scales, which is strongly suggested by unification ideas, although the collision rate is small. While mergers can happen for axions with lower Peccei-Quinn scales due to statistical fluctuations in relative velocities, as they have a high collision rate. We estimate the collision and merger rates within the Milky Way galaxy today. We find that a merger leads to a flux of energy on earth that can be appreciable and we mention observational search strategies.

preprint2020arXiv

Theoretical evidence for new adsorption sites of CO$_2$ on the Ag electrode surface

Nowadays, electrochemical reduction of CO$_2$ has been considered as an effective method to solve the problem of global warming. The primary challenge in studying the mechanism is to determine the adsorption states of CO$_2$, since complicated metal surfaces often result in many different adsorption sites. Based on the density functional theory (DFT) calculations, we performed a theoretical study on the adsorption of CO$_2$ on the Ag electrode surface. The results show that the adsorption populations of CO$_2$ are extremely sensitive to the adsorption sites. Importantly, we found that the preferable adsorption positions are the terrace sites, rather than the previous reported step sites. The adsorption populations were found with the order of (211) > (110) > (111) > (100). Subsequently, the adsorption characteristics were correlated with the d-band theory and the charge transfers between Ag surfaces and CO$_2$.

preprint2020arXiv

Towards Better Opioid Antagonists Using Deep Reinforcement Learning

Naloxone, an opioid antagonist, has been widely used to save lives from opioid overdose, a leading cause for death in the opioid epidemic. However, naloxone has short brain retention ability, which limits its therapeutic efficacy. Developing better opioid antagonists is critical in combating the opioid epidemic.Instead of exhaustively searching in a huge chemical space for better opioid antagonists, we adopt reinforcement learning which allows efficient gradient-based search towards molecules with desired physicochemical and/or biological properties. Specifically, we implement a deep reinforcement learning framework to discover potential lead compounds as better opioid antagonists with enhanced brain retention ability. A customized multi-objective reward function is designed to bias the generation towards molecules with both sufficient opioid antagonistic effect and enhanced brain retention ability. Thorough evaluation demonstrates that with this framework, we are able to identify valid, novel and feasible molecules with multiple desired properties, which has high potential in drug discovery.

preprint2019arXiv

A Double Residual Compression Algorithm for Efficient Distributed Learning

Large-scale machine learning models are often trained by parallel stochastic gradient descent algorithms. However, the communication cost of gradient aggregation and model synchronization between the master and worker nodes becomes the major obstacle for efficient learning as the number of workers and the dimension of the model increase. In this paper, we propose DORE, a DOuble REsidual compression stochastic gradient descent algorithm, to reduce over $95\%$ of the overall communication such that the obstacle can be immensely mitigated. Our theoretical analyses demonstrate that the proposed strategy has superior convergence properties for both strongly convex and nonconvex objective functions. The experimental results validate that DORE achieves the best communication efficiency while maintaining similar model accuracy and convergence speed in comparison with start-of-the-art baselines.

preprint2018arXiv

From C to Interaction Trees: Specifying, Verifying, and Testing a Networked Server

We present the first formal verification of a networked server implemented in C. Interaction trees, a general structure for representing reactive computations, are used to tie together disparate verification and testing tools (Coq, VST, and QuickChick) and to axiomatize the behavior of the operating system on which the server runs (CertiKOS). The main theorem connects a specification of acceptable server behaviors, written in a straightforward "one client at a time" style, with the CompCert semantics of the C program. The variability introduced by low-level buffering of messages and interleaving of multiple TCP connections is captured using network refinement, a variant of observational refinement.

preprint2016arXiv

A Review on Mechanics and Mechanical Properties of 2D Materials - Graphene and Beyond

Since the first successful synthesis of graphene just over a decade ago, a variety of two-dimensional (2D) materials (e.g., transition metal-dichalcogenides, hexagonal boron-nitride, etc.) have been discovered. Among the many unique and attractive properties of 2D materials, mechanical properties play important roles in manufacturing, integration and performance for their potential applications. Mechanics is indispensable in the study of mechanical properties, both experimentally and theoretically. The coupling between the mechanical and other physical properties (thermal, electronic, optical) is also of great interest in exploring novel applications, where mechanics has to be combined with condensed matter physics to establish a scalable theoretical framework. Moreover, mechanical interactions between 2D materials and various substrate materials are essential for integrated device applications of 2D materials, for which the mechanics of interfaces (adhesion and friction) has to be developed for the 2D materials. Here we review recent theoretical and experimental works related to mechanics and mechanical properties of 2D materials. While graphene is the most studied 2D material to date, we expect continual growth of interest in the mechanics of other 2D materials beyond graphene.

preprint2016arXiv

Achievable Sum Rates of Half- and Full-Duplex Bidirectional OFDM Communication Links

While full-duplex (FD) transmission has the potential to double the system capacity, its substantial benefit can be offset by the self-interference (SI) and non-ideality of practical transceivers. In this paper, we investigate the achievable sum rates (ASRs) of half-duplex (HD) and FD transmissions with orthogonal frequency division multiplexing (OFDM), where the non-ideality is taken into consideration. Four transmission strategies are considered, namely HD with uniform power allocation (UPA), HD with non-UPA (NUPA), FD with UPA, and FD with NUPA. For each of the four transmission strategies, an optimization problem is formulated to maximize its ASR, and a (suboptimal/optimal) solution with low complexity is accordingly derived. Performance evaluations and comparisons are conducted for three typical channels, namely symmetric frequency-flat/selective and asymmetric frequency-selective channels. Results show that the proposed solutions for both HD and FD transmissions can achieve near optimal performances. For FD transmissions, the optimal solution can be obtained under typical conditions. In addition, several observations are made on the ASR performances of HD and FD transmissions.

preprint2016arXiv

Attend in groups: a weakly-supervised deep learning framework for learning from web data

Large-scale datasets have driven the rapid development of deep neural networks for visual recognition. However, annotating a massive dataset is expensive and time-consuming. Web images and their labels are, in comparison, much easier to obtain, but direct training on such automatically harvested images can lead to unsatisfactory performance, because the noisy labels of Web images adversely affect the learned recognition models. To address this drawback we propose an end-to-end weakly-supervised deep learning framework which is robust to the label noise in Web images. The proposed framework relies on two unified strategies -- random grouping and attention -- to effectively reduce the negative impact of noisy web image annotations. Specifically, random grouping stacks multiple images into a single training instance and thus increases the labeling accuracy at the instance level. Attention, on the other hand, suppresses the noisy signals from both incorrectly labeled images and less discriminative image regions. By conducting intensive experiments on two challenging datasets, including a newly collected fine-grained dataset with Web images of different car models, the superior performance of the proposed methods over competitive baselines is clearly demonstrated.

preprint2016arXiv

Image Co-localization by Mimicking a Good Detector's Confidence Score Distribution

Given a set of images containing objects from the same category, the task of image co-localization is to identify and localize each instance. This paper shows that this problem can be solved by a simple but intriguing idea, that is, a common object detector can be learnt by making its detection confidence scores distributed like those of a strongly supervised detector. More specifically, we observe that given a set of object proposals extracted from an image that contains the object of interest, an accurate strongly supervised object detector should give high scores to only a small minority of proposals, and low scores to most of them. Thus, we devise an entropy-based objective function to enforce the above property when learning the common object detector. Once the detector is learnt, we resort to a segmentation approach to refine the localization. We show that despite its simplicity, our approach outperforms state-of-the-art methods.

preprint2016arXiv

Mining Mid-level Visual Patterns with Deep CNN Activations

The purpose of mid-level visual element discovery is to find clusters of image patches that are both representative and discriminative. Here we study this problem from the prospective of pattern mining while relying on the recently popularized Convolutional Neural Networks (CNNs). We observe that a fully-connected CNN activation extracted from an image patch typically possesses two appealing properties that enable its seamless integration with pattern mining techniques. The marriage between CNN activations and association rule mining, a well-known pattern mining technique in the literature, leads to fast and effective discovery of representative and discriminative patterns from a huge number of image patches. When we retrieve and visualize image patches with the same pattern, surprisingly, they are not only visually similar but also semantically consistent, and thus give rise to a mid-level visual element in our work. Given the patterns and retrieved mid-level visual elements, we propose two methods to generate image feature representations for each. The first method is to use the patterns as codewords in a dictionary, similar to the Bag-of-Visual-Words model, we compute a Bag-of-Patterns representation. The second one relies on the retrieved mid-level visual elements to construct a Bag-of-Elements representation. We evaluate the two encoding methods on scene and object classification tasks, and demonstrate that our approach outperforms or matches recent works using CNN activations for these tasks.

preprint2016arXiv

Polynomial convergence to equilibrium for a system of interacting particles

We consider a stochastic particle system in which a finite number of particles interact with one another via a common energy tank. Interaction rate for each particle is proportional to the square root of its kinetic energy, as is consistent with analogous mechanical models. Our main result is that the rate of convergence to equilibrium for such a system is $\sim t^{-2}$, more precisely it is faster than a constant times $t^{-2+\varepsilon}$ for any $\varepsilon>0$. A discussion of exponential vs polynomial convergence for similar particle systems is included.

preprint2016arXiv

Sequential Person Recognition in Photo Albums with a Recurrent Network

Recognizing the identities of people in everyday photos is still a very challenging problem for machine vision, due to non-frontal faces, changes in clothing, location, lighting and similar. Recent studies have shown that rich relational information between people in the same photo can help in recognizing their identities. In this work, we propose to model the relational information between people as a sequence prediction task. At the core of our work is a novel recurrent network architecture, in which relational information between instances' labels and appearance are modeled jointly. In addition to relational cues, scene context is incorporated in our sequence prediction model with no additional cost. In this sense, our approach is a unified framework for modeling both contextual cues and visual appearance of person instances. Our model is trained end-to-end with a sequence of annotated instances in a photo as inputs, and a sequence of corresponding labels as targets. We demonstrate that this simple but elegant formulation achieves state-of-the-art performance on the newly released People In Photo Albums (PIPA) dataset.

preprint2016arXiv

Structural Semiconductor-to-Semimetal Phase Transition in Two-Dimensional Materials Induced by Electrostatic Gating

Dynamic control of conductivity and optical properties via atomic structure changes is of tremendous technological importance in information storage. Energy consumption considerations provide a driving force toward employing thin materials in devices. Monolayer transition metal dichalcogenides are nearly atomically-thin materials that can exist in multiple crystal structures, each with distinct electrical properties. Using density functional approaches, we discover that electrostatic gating device configurations have the potential to drive structural semiconductor-to-semimetal phase transitions in some monolayer transition metal dichalcogenides. For the first time, we show that the dynamical control of this phase transition can be achieved in carefully designed electronic devices. We discover that the semiconductor-to-semimetal phase transition in monolayer MoTe2 can be driven by a gate voltage of several Volts with appropriate choice of dielectric. Structural transitions in monolayer TaSe2 are predicted to occur under similar conditions. While the required field magnitudes are large for these two materials, we find that the gate voltage for the transition can be reduced arbitrarily by alloying, e.g. for MoxW1-xTe2 monolayers. We have developed a method for computing phase diagrams of monolayer materials with respect to charge and voltage, validated by comparing to direct calculations and experimental measurements. Our findings identify a new physical mechanism, not existing in bulk materials, to dynamically control structural phase transitions in two-dimensional materials, enabling potential applications in phase-change electronic devices.

preprint2016arXiv

The UV-optical Color Gradients in Star-Forming Galaxies at 0.5<z<1.5: Origins and Link to Galaxy Assembly

The rest-frame UV-optical (i.e., NUV-B) color index is sensitive to the low-level recent star formation and dust extinction, but it is insensitive to the metallicity. In this Letter, we have measured the rest-frame NUV-B color gradients in ~1400 large ($\rm r_e>0.18^{\prime\prime}$), nearly face-on (b/a>0.5) main-sequence star-forming galaxies (SFGs) between redshift 0.5 and 1.5 in the CANDELS/GOODS-S and UDS fields. With this sample, we study the origin of UV-optical color gradients in the SFGs at z~1 and discuss their link with the buildup of stellar mass. We find that the more massive, centrally compact, and more dust extinguished SFGs tend to have statistically more negative raw color gradients (redder centers) than the less massive, centrally diffuse, and less dusty SFGs. After correcting for dust reddening based on optical-SED fitting, the color gradients in the low-mass ($M_{\ast} <10^{10}M_{\odot}$) SFGs generally become quite flat, while most of the high-mass ($M_{\ast} > 10^{10.5}M_{\odot}$) SFGs still retain shallow negative color gradients. These findings imply that dust reddening is likely the principal cause of negative color gradients in the low-mass SFGs, while both increased central dust reddening and buildup of compact old bulges are likely the origins of negative color gradients in the high-mass SFGs. These findings also imply that at these redshifts the low-mass SFGs buildup their stellar masses in a self-similar way, while the high-mass SFGs grow inside out.

preprint2015arXiv

A fast exact simulation method for a class of Markov jump processes

A new method of the stochastic simulation algorithm (SSA), named the Hashing-Leaping method (HLM), for exact simulations of a class of Markov jump processes, is presented in this paper. The HLM has a conditional constant computational cost per event, which is independent of the number of exponential clocks in the Markov process. The main idea of the HLM is to repeatedly implement a hash-table-like bucket sort algorithm for all times of occurrence covered by a time step with length $τ$. This paper serves as an introduction to this new SSA method. We introduce the method, demonstrate its implementation, analyze its properties, and compare its performance with three other commonly used SSA methods in four examples. Our performance tests and CPU operation statistics show certain advantage of the HLM for large scale problems.

preprint2015arXiv

IsoDAR Neutrino Experiment Simulation with Proton and Deuteron Beams

In this paper we consider high-intensity source of electron antineutrinos from the production and subsequent decay of 8Li. It opens a wide range of possible searches for beyond standard model physics via studies of the inverse beta decay interaction. In IsoDAR experiments Lithium 8 is a short lived beta emitter producing a high intensity anti-neutrinos, which is very suitable for making several important neutrino experiments. In this paper we used the GEANT4 program. to simulate neutrino production using proton and deuteron beams. We find that the neutrino production rate is about 3 times from deuteron beam than from proton beam in low energy region.

preprint2015arXiv

Local thermal equilibrium for certain stochastic models of heat transport

This paper is about nonequilibrium steady states (NESS) of a class of stochastic models in which particles exchange energy with their "local environments" rather than directly with one another. The physical domain of the system can be a bounded region of $\mathbb R^d$ for any $d \ge 1$. We assume that the temperature at the boundary of the domain is prescribed and is nonconstant, so that the system is forced out of equilibrium. Our main result is local thermal equilibrium in the infinite volume limit. In the Hamiltonian context, this would mean that at any location $x$ in the domain, local marginal distributions of NESS tend to a probability with density $\frac{1}{Z} e^{-β(x) H}$, permitting one to define the local temperature at $x$ to be $β(x)^{-1}$. We prove also that in the infinite volume limit, the mean energy profile of NESS satisfies Laplace's equation for the prescribed boundary condition. Our method of proof is duality: by reversing the sample paths of particle movements, we convert the problem of studying local marginal energy distributions at $x$ to that of joint hitting distributions of certain random walks starting from $x$, and prove that the walks in question become increasingly independent as system size tends to infinity.

preprint2015arXiv

Mid-level Deep Pattern Mining

Mid-level visual element discovery aims to find clusters of image patches that are both representative and discriminative. In this work, we study this problem from the prospective of pattern mining while relying on the recently popularized Convolutional Neural Networks (CNNs). Specifically, we find that for an image patch, activations extracted from the first fully-connected layer of CNNs have two appealing properties which enable its seamless integration with pattern mining. Patterns are then discovered from a large number of CNN activations of image patches through the well-known association rule mining. When we retrieve and visualize image patches with the same pattern, surprisingly, they are not only visually similar but also semantically consistent. We apply our approach to scene and object classification tasks, and demonstrate that our approach outperforms all previous works on mid-level visual element discovery by a sizeable margin with far fewer elements being used. Our approach also outperforms or matches recent works using CNN for these tasks. Source code of the complete system is available online.

preprint2015arXiv

Planar carbon nanotube-graphene hybrid films for high-performance broadband photodetectors

Graphene has emerged as a promising material for photonic applications fuelled by its superior electronic and optical properties. However, the photoresponsivity is limited by the low absorption cross section and ultrafast recombination rates of photoexcited carriers. Here we demonstrate a photoconductive gain of $\sim$ 10$^5$ electrons per photon in a carbon nanotube-graphene one dimensional-two dimensional hybrid due to efficient photocarriers generation and transport within the nanostructure. A broadband photodetector (covering 400 nm to 1550 nm) based on such hybrid films is fabricated with a high photoresponsivity of more than 100 AW$^{-1}$ and a fast response time of approximately 100 μs. The combination of ultra-broad bandwidth, high responsivities and fast operating speeds affords new opportunities for facile and scalable fabrication of all-carbon optoelectronic devices.

preprint2015arXiv

Stable gain-switched thulium fiber laser with 140 nm tuning range

We demonstrate a gain-switched thulium fiber laser that can be continuously tuned over 140 nm, while maintaining stable nanosecond single-pulse operation. To the best of our knowledge, this system represents the broadest tuning range for a gain-switched fiber laser. The system simplicity and wideband wavelength tunability combined with the ability to control the temporal characteristics of the gain-switched pulses mean this is a versatile source highly suited to a wide range of applications in the eye-safe region of the infrared, including spectroscopy, sensing and material processing, as well as being a practical seed source for pumping nonlinear processes.

preprint2014arXiv

Convergence to global equilibrium for Fokker-Planck equations on a graph and Talagrand-type inequalities

In recent work, Chow, Huang, Li and Zhou introduced the study of Fokker-Planck equations for a free energy function defined on a finite graph. When $N\ge 2$ is the number of vertices of the graph, they show that the corresponding Fokker-Planck equation is a system of $N$ nonlinear ordinary differential equations defined on a Riemannian manifold of probability distributions. The different choices for inner products on the space of probability distributions result in different Fokker-Planck equations for the same process. Each of these Fokker-Planck equations has a unique global equilibrium, which is a Gibbs distribution. In this paper we study the {\em speed of convergence} towards global equilibrium for the solution of these Fokker-Planck equations on a graph, and prove that the convergence is indeed exponential. The rate as measured by the decay of the $L_2$ norm can be bound in terms of the spectral gap of the Laplacian of the graph, and as measured by the decay of (relative) entropy be bound using the modified logarithmic Sobolev constant of the graph. With the convergence result, we also prove two Talagrand-type inequalities relating relative entropy and Wasserstein metric, based on two different metrics introduced in [CHLZ] The first one is a local inequality, while the second is a global inequality with respect to the "lower bound metric" from [CHLZ].

preprint2014arXiv

Topological Defects and Defects-free states in toroidal nematics

We investigated the nematic ordering on a torus by means of analytic method and the method of simulated annealing, the Frank free energy, both in the standard form and covariant form, were used in the study. The defect free state was found to be the ground state in both cases. However, in the case of the standard model, there are two kinds of defective free ordering and a transition between the two occurs at a critical value of radius ratio $k=\frac{r}{R}$. The first one is $θ=0$ in the small $k$ regime and the second one is a variable $θ$ with position of the torus. In the case of the covariant model the ground state is confirmed to be the infinitely degenerate of $θ$ equals to a random constant. The states with defects are the excited states, where the pairs of defects excited and, duo to the barrier between positive and negative defects, have pretty long life. The behavior of the defect state basically the same for both of the two models.

preprint2013arXiv

Characterness: An Indicator of Text in the Wild

Text in an image provides vital information for interpreting its contents, and text in a scene can aide with a variety of tasks from navigation, to obstacle avoidance, and odometry. Despite its value, however, identifying general text in images remains a challenging research problem. Motivated by the need to consider the widely varying forms of natural text, we propose a bottom-up approach to the problem which reflects the `characterness' of an image region. In this sense our approach mirrors the move from saliency detection methods to measures of `objectness'. In order to measure the characterness we develop three novel cues that are tailored for character detection, and a Bayesian method for their integration. Because text is made up of sets of characters, we then design a Markov random field (MRF) model so as to exploit the inherent dependencies between characters. We experimentally demonstrate the effectiveness of our characterness cues as well as the advantage of Bayesian multi-cue integration. The proposed text detector outperforms state-of-the-art methods on a few benchmark scene text detection datasets. We also show that our measurement of `characterness' is superior than state-of-the-art saliency detection models when applied to the same task.

preprint2013arXiv

Contextual Hypergraph Modelling for Salient Object Detection

Salient object detection aims to locate objects that capture human attention within images. Previous approaches often pose this as a problem of image contrast analysis. In this work, we model an image as a hypergraph that utilizes a set of hyperedges to capture the contextual properties of image pixels or regions. As a result, the problem of salient object detection becomes one of finding salient vertices and hyperedges in the hypergraph. The main advantage of hypergraph modeling is that it takes into account each pixel's (or region's) affinity with its neighborhood as well as its separation from image background. Furthermore, we propose an alternative approach based on center-versus-surround contextual contrast analysis, which performs salient object detection by optimizing a cost-sensitive support vector machine (SVM) objective function. Experimental results on four challenging datasets demonstrate the effectiveness of the proposed approaches against the state-of-the-art approaches to salient object detection.

preprint2013arXiv

Depletion interaction between two ellipsoids

The depletion interactions between two ellipsoids in three configurations were studied by both Monte Carlo simulation with the Wang-Landau algorithm and the density functional theory in the curvature expansion approximation. Common features of the depletion interactions were found and the results were as expected. By comparing the results of the two methods, it is concluded that density functional theory under the curvature expansion approximation gave very good results to the depletion forces.

preprint2012arXiv

Round-Robin Streaming with Generations

We consider three types of application layer coding for streaming over lossy links: random linear coding, systematic random linear coding, and structured coding. The file being streamed is divided into sub-blocks (generations). Code symbols are formed by combining data belonging to the same generation, and transmitted in a round-robin fashion. We compare the schemes based on delivery packet count, net throughput, and energy consumption for a range of generation sizes. We determine these performance measures both analytically and in an experimental configuration. We find our analytical predictions to match the experimental results. We show that coding at the application layer brings about a significant increase in net data throughput, and thereby reduction in energy consumption due to reduced communication time. On the other hand, on devices with constrained computing resources, heavy coding operations cause packet drops in higher layers and negatively affect the net throughput. We find from our experimental results that low-rate MDS codes are best for small generation sizes, whereas systematic random linear coding has the best net throughput and lowest energy consumption for larger generation sizes due to its low decoding complexity.

preprint2012arXiv

Three Schemes for Wireless Coded Broadcast to Heterogeneous Users

We study and compare three coded schemes for single-server wireless broadcast of multiple description coded content to heterogeneous users. The users (sink nodes) demand different number of descriptions over links with different packet loss rates. The three coded schemes are based on the LT codes, growth codes, and randomized chunked codes. The schemes are compared on the basis of the total number of transmissions required to deliver the demands of all users, which we refer to as the server (source) delivery time. We design the degree distributions of LT codes by solving suitably defined linear optimization problems, and numerically characterize the achievable delivery time for different coding schemes. We find that including a systematic phase (uncoded transmission) is significantly beneficial for scenarios with low demands, and that coding is necessary for efficiently delivering high demands. Different demand and error rate scenarios may require very different coding schemes. Growth codes and chunked codes do not perform as well as optimized LT codes in the heterogeneous communication scenario.

preprint2010arXiv

Collecting Coded Coupons over Overlapping Generations

Coding over subsets (known as generations) rather than over all content blocks in P2P distribution networks and other applications is necessary for a number of practical reasons such as computational complexity. A penalty for coding only within generations is an overall throughput reduction. It has been previously shown that allowing contiguous generations to overlap in a head-to-toe manner improves the throughput. We here propose and study a scheme, referred to as the {\it random annex code}, that creates shared packets between any two generations at random rather than only the neighboring ones. By optimizing very few design parameters, we obtain a simple scheme that outperforms both the non-overlapping and the head-to-toe overlapping schemes of comparable computational complexity, both in the expected throughput and in the rate of convergence of the probability of decoding failure to zero. We provide a practical algorithm for accurate analysis of the expected throughput of the random annex code for finite-length information. This algorithm enables us to quantify the throughput vs.computational complexity tradeoff, which is necessary for optimal selection of the scheme parameters.

preprint2010arXiv

Effects of the Generation Size and Overlap on Throughput and Complexity in Randomized Linear Network Coding

To reduce computational complexity and delay in randomized network coded content distribution, and for some other practical reasons, coding is not performed simultaneously over all content blocks, but over much smaller, possibly overlapping subsets of these blocks, known as generations. A penalty of this strategy is throughput reduction. To analyze the throughput loss, we model coding over generations with random generation scheduling as a coupon collector's brotherhood problem. This model enables us to derive the expected number of coded packets needed for successful decoding of the entire content as well as the probability of decoding failure (the latter only when generations do not overlap) and further, to quantify the tradeoff between computational complexity and throughput. Interestingly, with a moderate increase in the generation size, throughput quickly approaches link capacity. Overlaps between generations can further improve throughput substantially for relatively small generation sizes.

preprint2010arXiv

On the pinning strategy of complex networks

In pinning control of complex networks, a tacit believing is that the system dynamics will be better controlled by pinning the large-degree nodes than the small-degree ones. Here, by changing the number of pinned nodes, we find that, when a significant fraction of the network nodes are pinned, pinning the small-degree nodes could generally have a higher performance than pinning the large-degree nodes. We demonstrate this interesting phenomenon on a variety of complex networks, and analyze the underlying mechanisms by the model of star networks. By changing the network properties, we also find that, comparing to densely connected homogeneous networks, the advantage of the small-degree pinning strategy is more distinct in sparsely connected heterogenous networks.

preprint2010arXiv

Rateless Codes for Single-Server Streaming to Diverse Users

We investigate the performance of rateless codes for single-server streaming to diverse users, assuming that diversity in users is present not only because they have different channel conditions, but also because they demand different amounts of information and have different decoding capabilities. The LT encoding scheme is employed. While some users accept output symbols of all degrees and decode using belief propagation, others only collect degree- 1 output symbols and run no decoding algorithm. We propose several performance measures, and optimize the performance of the rateless code used at the server through the design of the code degree distribution. Optimization problems are formulated for the asymptotic regime and solved as linear programming problems. Optimized performance shows great improvement in total bandwidth consumption over using the conventional ideal soliton distribution, or simply sending separately encoded streams to different types of user nodes. Simulation experiments confirm the usability of the optimization results obtained for the asymptotic regime as a guideline for finite-length code design.