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Yuqiang Li

Publications and source records attributed to Yuqiang Li.

At least 109 records · Page 6Linked to original sources
arXiv2024

Online Test-time Adaptation for Interatomic Potentials

Machine learning interatomic potentials (MLIPs) enable more efficient molecular dynamics (MD) simulations with ab initio accuracy, which have been used in various domains of physical science. However, distribution shift between training and test data causes deterioration of the test performance of MLIPs, and even leads to collapse of MD simulations. In this work, we propose an online Test-time Adaptation Interatomic Potential (TAIP) framework to improve the generalization on test data. Specifically, we design a dual-level self-supervised learning approach that leverages global structure and atomic local environment information to align the model with the test data. Extensive experiments demonstrate TAIP's capability to bridge the domain gap between training and test dataset without additional data. TAIP enhances the test performance on various benchmarks, from small molecule datasets to complex periodic molecular systems with various types of elements. Remarkably, it also enables stable MD simulations where the corresponding baseline models collapse.

physics.comp-ph↗
arXiv2024

ChemLLM: A Chemical Large Language Model

Large language models (LLMs) have made impressive progress in chemistry applications. However, the community lacks an LLM specifically designed for chemistry. The main challenges are two-fold: firstly, most chemical data and scientific knowledge are stored in structured databases, which limits the model's ability to sustain coherent dialogue when used directly. Secondly, there is an absence of objective and fair benchmark that encompass most chemistry tasks. Here, we introduce ChemLLM, a comprehensive framework that features the first LLM dedicated to chemistry. It also includes ChemData, a dataset specifically designed for instruction tuning, and ChemBench, a robust benchmark covering nine essential chemistry tasks. ChemLLM is adept at performing various tasks across chemical disciplines with fluid dialogue interaction. Notably, ChemLLM achieves results comparable to GPT-4 on the core chemical tasks and demonstrates competitive performance with LLMs of similar size in general scenarios. ChemLLM paves a new path for exploration in chemical studies, and our method of incorporating structured chemical knowledge into dialogue systems sets a new standard for developing LLMs in various scientific fields. Codes, Datasets, and Model weights are publicly accessible at https://hf.co/AI4Chem

cs.AI↗
arXiv2024

Physical formula enhanced multi-task learning for pharmacokinetics prediction

Artificial intelligence (AI) technology has demonstrated remarkable potential in drug dis-covery, where pharmacokinetics plays a crucial role in determining the dosage, safety, and efficacy of new drugs. A major challenge for AI-driven drug discovery (AIDD) is the scarcity of high-quality data, which often requires extensive wet-lab work. A typical example of this is pharmacokinetic experiments. In this work, we develop a physical formula enhanced mul-ti-task learning (PEMAL) method that predicts four key parameters of pharmacokinetics simultaneously. By incorporating physical formulas into the multi-task framework, PEMAL facilitates effective knowledge sharing and target alignment among the pharmacokinetic parameters, thereby enhancing the accuracy of prediction. Our experiments reveal that PEMAL significantly lowers the data demand, compared to typical Graph Neural Networks. Moreover, we demonstrate that PEMAL enhances the robustness to noise, an advantage that conventional Neural Networks do not possess. Another advantage of PEMAL is its high flexibility, which can be potentially applied to other multi-task machine learning scenarios. Overall, our work illustrates the benefits and potential of using PEMAL in AIDD and other scenarios with data scarcity and noise.

q-bio.QM↗
arXiv2024

Dynamical Model of Rotation and Orbital Coupling for Deimos

This paper introduces a novel dynamical model, building upon the existing dynamical model for Deimos in the current numerical ephemerides, which only encompasses the simple libration effects of Deimos. The study comprehensively incorporates the rotational dynamics of Deimos influenced by the torque exerted by the major celestial bodies (Mars, the Sun) in the solar system within the inertial space. Consequently, a full dynamical model is formulated to account for the complete coupling between the rotation and orbit of Deimos. Simultaneously, employing precision orbit determination methods used for artificial satellites, we develop an adjustment model for fitting data to the complete model. The 12-order Adams--Bashforth--Moulton (ABM) integration algorithm is employed to synchronously integrate the 12 state variables of the full model to obtain the orbit of Deimos. Numerical simulation results indicate that the full dynamical model and adjustment model are stable and reliable. Compared to the simple model, the polar axis of Deimos in the inertial space exhibits a more complex oscillation in the full model. This work further advances the current dynamical model for Deimos and establishes the foundational model for the generation of a new set of precise numerical ephemerides for Deimos.

astro-ph.EP↗
arXiv2024

Geometry-enhanced Pre-training on Interatomic Potentials

Machine learning interatomic potentials (MLIPs) enables molecular dynamics (MD) simulations with ab initio accuracy and has been applied to various fields of physical science. However, the performance and transferability of MLIPs are limited by insufficient labeled training data, which require expensive ab initio calculations to obtain the labels, especially for complex molecular systems. To address this challenge, we design a novel geometric structure learning paradigm that consists of two stages. We first generate a large quantity of 3D configurations of target molecular system with classical molecular dynamics simulations. Then, we propose geometry-enhanced self-supervised learning consisting of masking, denoising, and contrastive learning to better capture the topology and 3D geometric information from the unlabeled 3D configurations. We evaluate our method on various benchmarks ranging from small molecule datasets to complex periodic molecular systems with more types of elements. The experimental results show that the proposed pre-training method can greatly enhance the accuracy of MLIPs with few extra computational costs and works well with different invariant or equivariant graph neural network architectures. Our method improves the generalization capability of MLIPs and helps to realize accurate MD simulations for complex molecular systems.

physics.chem-ph↗
arXiv2024

Limit Properties of Record Numbers in Random walks

In this paper, we systematically summarize and enhance the understanding of weak convergence and functional limits of record numbers in discrete-time random walks under Spitzer's condition, and extend these findings to $σ$--record numbers using similar methods. Additionally, we identify a sufficient condition for the existence of functional limits for record numbers in continuous-time random walks. Finally, we derive corresponding results for large deviations, moderate deviations, and laws of the iterated logarithm pertaining to record numbers in discrete-time random walks.

math.PR↗
arXiv2024

Propagation properties of partially coherent electromagnetic hyperbolic-sine-Gaussian vortex beam through anisotropic atmospheric turbulence

Utilizing the extended Huygens-Fresnel principle and the Rytov approximation, the analytical formula for the propagation of a partially coherent electromagnetic hyperbolic-sine-Gaussian vortex beam (PCEShVB) in anisotropic atmospheric turbulence has been theoretically derived. Detailed studies have been conducted on the evolution characteristics of average intensity, the degree of coherence (DOC) and the degree of polarization (DOP) of the beam in turbulence. The results show that during propagation, the intensity distribution of the beam will exhibit a spiral structure, and the overall distribution of light spots will rotate in a direction related to the sign of the topological charge. The DOC distribution of PCEShVB will display a pattern reminiscent of beam interference fringes with an increase in propagation distance, with the number of 'interference fringes' greatly impacted by the hyperbolic sine parameter. Furthermore, PCEShVB with large initial coherent length and hyperbolic sine parameter will increase the degree of separation of the spots and yield a large DOP. Finally, for the validation of the theoretical findings, the random phase screen method was employed to simulate the propagation of PCEShVB through anisotropic atmospheric turbulence. The studies revealed a consistent alignment between the simulation results and the theoretical predictions.

physics.optics↗
arXiv2023

Spatial distribution of NH2D in massive star-forming regions

To understand the relation between NH$_2$D and its physical environment, we mapped ortho-NH$_2$D $1_{11}^s-1_{01}^a$ at 85.9 GHz toward 24 Galactic late-stage massive star-forming regions with Institut de Radioastronomie Millim$ é$trique (IRAM) 30-m telescope. Ortho-NH$_2$D $1_{11}^s-1_{01}^a$ was detected in 18 of 24 sources. Comparing with the distribution of H$^{13}$CN 1-0 as a dense gas tracer and radio recombination line H42$α$, ortho-NH$_2$D $1_{11}^s-1_{01}^a$ present complex and diverse spatial distribution in these targets. 11 of the 18 targets, present a different distribution between ortho-NH$_2$D $1_{11}^s-1_{01}^a$ and H$^{13}$CN 1-0, while no significant difference between these two lines can be found in the other 7 sources, mainly due to limited spatial resolution and sensitivity. Moreover, with H42$α$ tracing massive young stellar objects, ortho-NH$_2$D $1_{11}^s-1_{01}^a$ seems to show a relatively weak emission near the massive young stellar objects.

astro-ph.GA↗
arXiv2023

Mapping Observations of Peptide-like molecules around Sagittarius B2

Peptide-like molecule, which has a close connection with the origin of life, has been detected in universe. Mapping observations of HCONH$_2$ and CH$_3$CONH$_2$, two simplest peptide-like molecules, are performed towards Sagittarius B2 (Sgr B2) complex with the IRAM 30m telescope. Seven transitions of HCONH$_2$ and five transitions of CH$_3$CONH$_2$ are used in analysis. The spatial distribution of excitation temperature and column density of HCONH$_2$ in the molecular envelope of Sgr B2 are obtained by the rotation diagrams. Assuming the same excitation temperature as HCONH$_2$, the column densities of CH$_3$CONH$_2$ are also calculated. The results show that excitation temperature ranges from 6 K to 46 K in the molecular envelope of Sgr B2. The abundance ratio between HCONH$_2$ and CH$_3$CONH$_2$ are calculated to explore the relationship among them, as well as HNCO mentioned in our pervious research. The abundance ratio of CH$_3$CONH$_2$/HCONH$_2$ varies from 10% to 20%, while that of HCONH$_2$/HNCO ranges from 1.5% to 10%. CH$_3$CONH$_2$ is enhanced with respect to HCONH$_2$ in the northwest region of Sgr B2. One transition of H$^{13}$CONH$_2$ is detected toward 12 positions of Sgr B2, from which a $^{12}$C/$^{13}$C ratio of 28.7 is obtained. A time-dependent chemical model with a short duration of X-ray burst is used to explain the observed abundances of HCONH$_2$ and CH$_3$CONH$_2$, with the best fitting result at T$\rm_{dust}$ = 53-56 K. More chemical reactions are required to be included into the model since the modeled abundance is lower than the observed one at the observed T$\rm_{dust}$.

astro-ph.GA↗
arXiv2023

Minimax Weight Learning for Absorbing MDPs

Reinforcement learning policy evaluation problems are often modeled as finite or discounted/averaged infinite-horizon MDPs. In this paper, we study undiscounted off-policy policy evaluation for absorbing MDPs. Given the dataset consisting of the i.i.d episodes with a given truncation level, we propose a so-called MWLA algorithm to directly estimate the expected return via the importance ratio of the state-action occupancy measure. The Mean Square Error (MSE) bound for the MWLA method is investigated and the dependence of statistical errors on the data size and the truncation level are analyzed. With an episodic taxi environment, computational experiments illustrate the performance of the MWLA algorithm.

cs.LG↗
arXiv2023

Imaging Molecular Outflow in Massive Star-forming Regions with HNCO Lines

Protostellar outflows are considered a signpost of star formation. These outflows can cause shocks in the molecular gas and are typically traced by the line wings of certain molecules. HNCO (4--3) has been regarded as a shock tracer because of the high abundance in shocked regions. Here we present the first imaging results of HNCO (4--3) line wings toward nine sources in a sample of twenty three massive star-forming regions using the IRAM 30\,m telescope. We adopt the velocity range of the full width of HC$_{3}$N (10--9) and H$^{13}$CO$^+$ (1--0) emissions as the central emission values, beyond which the emission from HNCO (4--3) is considered to be from line wings. The spatial distributions of the red- and/or blue-lobes of HNCO (4--3) emission nicely associate with those lobes of HCO$^{+}$ (1--0) in most of the sources. High intensity ratios of HNCO (4--3) to HCO$^+$ (1--0) are obtained in the line wings. The derived column density ratios of HNCO to HCO$^+$ are consistent with those previously observed towards massive star-forming regions. These results provide direct evidence that HNCO could trace outflow in massive star-forming regions. This work also implies that the formation of some HNCO molecules is related to shock, either on the grain surface or within the shocked gas.

astro-ph.GA↗
arXiv2023

An Comparative Analysis of Different Pitch and Metrical Grid Encoding Methods in the Task of Sequential Music Generation

Pitch and meter are two fundamental music features for symbolic music generation tasks, where researchers usually choose different encoding methods depending on specific goals. However, the advantages and drawbacks of different encoding methods have not been frequently discussed. This paper presents a integrated analysis of the influence of two low-level feature, pitch and meter, on the performance of a token-based sequential music generation model. First, the commonly used MIDI number encoding and a less used class-octave encoding are compared. Second, an dense intra-bar metric grid is imposed to the encoded sequence as auxiliary features. Different complexity and resolutions of the metric grid are compared. For complexity, the single token approach and the multiple token approach are compared; for grid resolution, 0 (ablation), 1 (bar-level), 4 (downbeat-level) 12, (8th-triplet-level) up to 64 (64th-note-grid-level) are compared; for duration resolution, 4, 8, 12 and 16 subdivisions per beat are compared. All different encodings are tested on separately trained Transformer-XL models for a melody generation task. Regarding distribution similarity of several objective evaluation metrics to the test dataset, results suggest that the class-octave encoding significantly outperforms the taken-for-granted MIDI encoding on pitch-related metrics; finer grids and multiple-token grids improve the rhythmic quality, but also suffer from over-fitting at early training stage. Results display a general phenomenon of over-fitting from two aspects, the pitch embedding space and the test loss of the single-token grid encoding. From a practical perspective, we both demonstrate the feasibility and raise the concern of easy over-fitting problem of using smaller networks and lower embedding dimensions on the generation task. The findings can also contribute to futural models in terms of feature engineering.

cs.SD↗
arXiv2023

Large and moderate deviations of weak record numbers in random walks

Record numbers are basic statistics in random walks, whose deviation principles are not very clear so far. In this paper, the asymptotic probabilities of large and moderate deviations for numbers of weak records in right continuous or left continuous random walks are proved.

math.PR↗
arXiv2022

Large and moderate deviations for record numbers in some non-nearest neighbor random walks

The deviation principles of record numbers in random walk models have not been completely investigated, especially for the non-nearest neighbor cases. In this paper, we derive the asymptotic probabilities of large and moderate deviations for the number of "weak records"(or "ladder points") in two kinds of one-dimensional non-nearest neighbor random walks. The proofs depend only on the direct analysis of random walks. We illustrate that the traditional method of analyzing the local time of Brownian motions, which is often adopted for the simple random walks, would lead to wrong conjectures for our cases.

math.PR↗
arXiv2022

Deuterated ammonia in Galactic massive star-forming regions

We present sensitive observations of NH2D at 110.153599 GHz toward 50 Galactic massive star-forming regions with IRAM 30-m telescope. The NH2D transition is detected toward 36 objects, yielding a detection rate of 72%. Column densities of NH2D, HC3N and C18O for each source are derived by assuming local thermal equilibrium conditions with a fixed excitation temperature. The deuterium ratio of NH$_3$, defined as the abundance ratio of NH2D to NH3, for 19 sources is also obtained with the information of NH3 from the literature. The range of deuterium fractionation bends to be large in the late-stage star-forming regions in this work, with the value from 0.043 to 0.0006. The highest deuterium ratio of NH3 is 0.043 in G081.75+00.78 (DR21). We also find that the deuterium ratio of NH3 increases with the Galactocentric distances and decreases with the line width.

astro-ph.GA↗
arXiv2020

The TianQin project: current progress on science and technology

TianQin is a planned space-based gravitational wave (GW) observatory consisting of three earth orbiting satellites with an orbital radius of about $10^5~{\rm km}$. The satellites will form a equilateral triangle constellation the plane of which is nearly perpendicular to the ecliptic plane. TianQin aims to detect GWs between $10^{-4}~{\rm Hz}$ and $1~{\rm Hz}$ that can be generated by a wide variety of important astrophysical and cosmological sources, including the inspiral of Galactic ultra-compact binaries, the inspiral of stellar-mass black hole binaries, extreme mass ratio inspirals, the merger of massive black hole binaries, and possibly the energetic processes in the very early universe or exotic sources such as cosmic strings. In order to start science operations around 2035, a roadmap called the 0123 plan is being used to bring the key technologies of TianQin to maturity, supported by the construction of a series of research facilities on the ground. Two major projects of the 0123 plan are being carried out. In this process, the team has created a new generation $17~{\rm cm}$ single-body hollow corner-cube retro-reflector which has been launched with the QueQiao satellite on 21 May 2018; a new laser ranging station equipped with a $1.2~{\rm m}$ telescope has been constructed and the station has successfully ranged to all the five retro-reflectors on the Moon; and the TianQin-1 experimental satellite has been launched on 20 December 2019 and the first round result shows that the satellite has exceeded all of its mission requirements.

gr-qc↗
arXiv2015

Exact moduli of continuity for operator-scaling Gaussian random fields

Let $X=\{X(t),t\in\mathrm{R}^N\}$ be a centered real-valued operator-scaling Gaussian random field with stationary increments, introduced by Biermé, Meerschaert and Scheffler (Stochastic Process. Appl. 117 (2007) 312-332). We prove that $X$ satisfies a form of strong local nondeterminism and establish its exact uniform and local moduli of continuity. The main results are expressed in terms of the quasi-metric $τ_E$ associated with the scaling exponent of $X$. Examples are provided to illustrate the subtle changes of the regularity properties.

math.ST↗