Searcharxiv⌕ Search

arXiv subjects

Joonho Lee

Publications and source records attributed to Joonho Lee.

At least 109 records · Page 6Linked to original sources

ProbAct: A Probabilistic Activation Function for Deep Neural Networks

Activation functions play an important role in training artificial neural networks. The majority of currently used activation functions are deterministic in nature, with their fixed input-output relationship. In this work, we propose a novel probabilistic activation function, called ProbAct. ProbAct is decomposed into a mean and variance and the output value is sampled from the formed distribution, making ProbAct a stochastic activation function. The values of mean and variances can be fixed using known functions or trained for each element. In the trainable ProbAct, the mean and the variance of the activation distribution is trained within the back-propagation framework alongside other parameters. We show that the stochastic perturbation induced through ProbAct acts as a viable generalization technique for feature augmentation. In our experiments, we compare ProbAct with well-known activation functions on classification tasks on different modalities: Images(CIFAR-10, CIFAR-100, and STL-10) and Text (Large Movie Review). We show that ProbAct increases the classification accuracy by +2-3% compared to ReLU or other conventional activation functions on both original datasets and when datasets are reduced to 50% and 25% of the original size. Finally, we show that ProbAct learns an ensemble of models by itself that can be used to estimate the uncertainties associated with the prediction and provides robustness to noisy inputs.

cs.LG↗

QMCPACK: Advances in the development, efficiency, and application of auxiliary field and real-space variational and diffusion Quantum Monte Carlo

We review recent advances in the capabilities of the open source ab initio Quantum Monte Carlo (QMC) package QMCPACK and the workflow tool Nexus used for greater efficiency and reproducibility. The auxiliary field QMC (AFQMC) implementation has been greatly expanded to include k-point symmetries, tensor-hypercontraction, and accelerated graphical processing unit (GPU) support. These scaling and memory reductions greatly increase the number of orbitals that can practically be included in AFQMC calculations, increasing accuracy. Advances in real space methods include techniques for accurate computation of band gaps and for systematically improving the nodal surface of ground state wavefunctions. Results of these calculations can be used to validate application of more approximate electronic structure methods including GW and density functional based techniques. To provide an improved foundation for these calculations we utilize a new set of correlation-consistent effective core potentials (pseudopotentials) that are more accurate than previous sets; these can also be applied in quantum-chemical and other many-body applications, not only QMC. These advances increase the efficiency, accuracy, and range of properties that can be studied in both molecules and materials with QMC and QMCPACK.

physics.comp-ph↗

Utilizing Essential Symmetry Breaking in Auxiliary-Field Quantum Monte Carlo: Application to the Spin Gaps of the C$_{36}$ Fullerene and an Iron Porphyrin Model Complex

We present three distinct examples where phaseless auxiliary-field Quantum Monte Carlo (ph-AFQMC) can be reliably performed with a single-determinant trial wavefunction with essential symmetry breaking. We first utilized essential time-reversal symmetry breaking with ph-AFQMC to compute the triplet-singlet energy gap in the TS12 set. We found statistically better performance of ph-AFQMC with complex-restricted orbitals than with spin-unrestricted orbitals. We then showed the utilization of essential spin symmetry breaking when computing the single-triplet gap of a known biradicaloid, C$_{36}$. ph-AFQMC with spin-unrestricted Hartree-Fock (ph-AFQMC+UHF) fails catastrophically even with spin-projection and predicts no biradicaloid character. With approximate Brueckner orbitals obtained from regularized orbital-optimized second-order Møller-Plesset perturbation theory ($κ$-OOMP2), ph-AFQMC quantitatively captures strong biradicaloid character of C$_{36}$. Lastly, we applied ph-AFQMC to the computation of the quintet-triplet gap in a model iron porphyrin complex where brute-force methods with a small active space fail to capture the triplet ground state. We show unambiguously that neither triplet nor quintet is strongly correlated using UHF, $κ$-OOMP2, and coupled-cluster with singles and doubles (CCSD) performed on UHF and $κ$-OOMP2 orbitals. There is no essential symmetry breaking in this problem. By virtue of this, we were able to perform UHF+ph-AFQMC reliably with a cc-pVTZ basis set and predicted a triplet ground state for this model geometry. The largest ph-AFQMC in this work correlated 186 electrons in 956 orbitals. Our work highlights the utility, scalability, and accuracy of ph-AFQMC with a single determinant trial wavefunction with essential symmetry breaking for systems mainly dominated by dynamical correlation with little static correlation.

physics.chem-ph↗

A Non-Orthogonal Variational Quantum Eigensolver

Variational algorithms for strongly correlated chemical and materials systems are one of the most promising applications of near-term quantum computers. We present an extension to the variational quantum eigensolver that approximates the ground state of a system by solving a generalized eigenvalue problem in a subspace spanned by a collection of parametrized quantum states. This allows for the systematic improvement of a logical wavefunction ansatz without a significant increase in circuit complexity. To minimize the circuit complexity of this approach, we propose a strategy for efficiently measuring the Hamiltonian and overlap matrix elements between states parametrized by circuits that commute with the total particle number operator. We also propose a classical Monte Carlo scheme to estimate the uncertainty in the ground state energy caused by a finite number of measurements of the matrix elements. We explain how this Monte Carlo procedure can be extended to adaptively schedule the required measurements, reducing the number of circuit executions necessary for a given accuracy. We apply these ideas to two model strongly correlated systems, a square configuration of H$_4$ and the $π$-system of Hexatriene (C$_6$H$_8$).

quant-ph↗

DeepGait: Planning and Control of Quadrupedal Gaits using Deep Reinforcement Learning

This paper addresses the problem of legged locomotion in non-flat terrain. As legged robots such as quadrupeds are to be deployed in terrains with geometries which are difficult to model and predict, the need arises to equip them with the capability to generalize well to unforeseen situations. In this work, we propose a novel technique for training neural-network policies for terrain-aware locomotion, which combines state-of-the-art methods for model-based motion planning and reinforcement learning. Our approach is centered on formulating Markov decision processes using the evaluation of dynamic feasibility criteria in place of physical simulation. We thus employ policy-gradient methods to independently train policies which respectively plan and execute foothold and base motions in 3D environments using both proprioceptive and exteroceptive measurements. We apply our method within a challenging suite of simulated terrain scenarios which contain features such as narrow bridges, gaps and stepping-stones, and train policies which succeed in locomoting effectively in all cases.

cs.RO↗

Systematically Improvable Tensor Hypercontraction: Interpolative Separable Density-Fitting for Molecules Applied to Exact Exchange, Second- and Third-Order Møller-Plesset Perturbation Theory

We present a systematically improvable tensor hypercontraction (THC) factorization based on interpolative separable density fitting (ISDF). We illustrate algorithmic details to achieve this within the framework of Becke's atom-centered quadrature grid. A single ISDF parameter $c_\text{ISDF}$ controls the tradeoff between accuracy and cost. In particular, $c_\text{ISDF}$ sets the number of interpolation points used in THC, $N_\text{IP} = c_\text{ISDF}\times N_\text{X}$ with $N_\text{X}$ being the number of auxiliary basis functions. In conjunction with the resolution-of-the-identity (RI) technique, we develop and investigate the THC-RI algorithms for cubic-scaling exact exchange for Hartree-Fock and range-separated hybrids (e.g., $ω$B97X-V) and quartic-scaling second- and third-order Møller-Plesset theory (MP2 and MP3). These algorithms were evaluated over the W4-11 thermochemistry (atomization energy) set and A24 non-covalent interaction benchmark set with standard Dunning basis sets (cc-pVDZ, cc-pVTZ, aug-cc-pVDZ, and aug-cc-pVTZ). We demonstrate the convergence of THC-RI algorithms to numerically exact RI results using ISDF points. Based on these, we make recommendations on $c_\text{ISDF}$ for each basis set and method. We also demonstrate the utility of THC-RI exact exchange and MP2 for larger systems such as water clusters and $\text{C}_{20}$. We stress that more challenges await in obtaining accurate and numerically stable THC factorization for wavefunction amplitudes as well as the space spanned by virtual orbitals in large basis sets and implementing sparsity-aware THC-RI algorithms.

physics.chem-ph↗

Making Many-Body Interactions Nearly Pairwise Additive: The Polarized Many-Body Expansion Approach

The Many-Body Expansion (MBE) is a useful tool to simulate condensed phase chemical systems, often avoiding the steep computational cost of usual electronic structure methods. However, it often requires higher than 2-body terms to achieve quantitative accuracy. In this work, we propose the Polarized MBE (PolBE) method where each MBE energy contribution is treated as an embedding problem. In each energy term, a smaller fragment is embedded into a larger, polarized environment and only a small region is treated at the high-level of theory using embedded mean-field theory. The role of polarized environment was found to be crucial in providing quantitative accuracy at the 2-body level. PolBE accurately predicts non-covalent interaction energies for a number of systems, including CO$_2$, water, and hydrated ion clusters, with a variety of interaction mechanisms, from weak dispersion to strong electrostatics considered in this work. We further demonstrate that the PolBE interaction energy is predominantly pairwise unlike the usual vacuum MBE which requires higher-order terms to achieve similar accuracy. We numerically show that PolBE often performs better than other widely used embedded MBE methods such as the electrostatically embedded MBE. Owing to the lack of expensive diagonalization of Fock matrices and its embarrassingly parallel nature, PolBE is a promising way to access condensed phase systems with hybrid density functionals that are difficult to treat with currently available methods.

physics.chem-ph↗

Third-Order Møller-Plesset Perturbation Theory Made Useful? Choice of Orbitals and Scaling Greatly Improves Accuracy for Thermochemistry, Kinetics and Intermolecular Interactions

We develop and test methods that include second and third-order perturbation theory (MP3) using orbitals obtained from regularized orbital-optimized second-order perturbation theory, $κ$-OOMP2, denoted as MP3:$κ$-OOMP2. Testing MP3:$κ$-OOMP2 shows RMS errors that are 1.7 to 5 times smaller than MP3 across 7 data sets. To do still better, empirical training of the scaling factors for the second- and third-order correlation energies and the regularization parameter on one of those data sets led to an unregularized scaled ($c_2=1.0$; $c_3=0.8$) denoted as MP2.8:$κ$-OOMP2. MP2.8:$κ$-OOMP2 yields significant additional improvement over MP3:$κ$-OOMP2 in 4 of 6 test data sets on thermochemistry, kinetics, and noncovalent interactions. Remarkably, these two methods outperform coupled cluster with singles and doubles in 5 of the 7 data sets considered, at greatly reduced cost (no $\mathcal{O}(N^6)$ iterations).

physics.chem-ph↗

Excited States via Coupled Cluster Theory without Equation-of-Motion Methods: Seeking Higher Roots with Application to Doubly Excited States and Double Core Hole States

In this work, we revisited the idea of using the coupled-cluster ground state formalism to target excited states. Our main focus was targeting doubly excited states and double core hole states. Typical equation-of-motion (EOM) approaches for obtaining these states struggle without higher-order excitations than doubles. We showed that by using a non-aufbau determinant optimized via the maximum overlap method the CC ground state solver can target higher energy states. Furthermore, just with singles and doubles (i.e., CCSD), we demonstrated that the accuracy of $Δ$CCSD and $Δ$CCSD(T) far surpasses that of EOM-CCSD for doubly excited states. The accuracy of $Δ$CCSD(T) is nearly exact for doubly excited states considered in this work. For double core hole states, we used an improved ansatz for greater numerical stability by freezing core hole orbitals. The improved methods, core valence separation (CVS)-$Δ$CCSD and CVS-$Δ$CCSD(T), were applied to the calculation of the double ionization potential of small molecules. Even without relativistic corrections, we observed qualitatively accurate results with CVS-$Δ$CCSD and CVS-$Δ$CCSD(T). Remaining challenges in $Δ$CC include the description of open-shell singlet excited states with the single-reference CC ground state formalism as well as excited states with genuine multi-reference character. The tools and intuition developed in this work may serve as a stepping stone towards directly targeting arbitrary excited states using ground state CC methods.

physics.chem-ph↗

An Auxiliary-Field Quantum Monte Carlo Perspective on the Ground State of the Dense Uniform Electron Gas: An Investigation with Hartree-Fock Trial Wavefunctions

We assess the utility of Hartree-Fock (HF) trial wavefunctions in performing phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC) on the uniform electron gas (UEG) model. The combination of ph-AFQMC with spin-restricted HF (RHF+ph-AFQMC), was found to be highly accurate and efficient for systems containing up to 114 electrons in 2109 orbitals, particularly for $r_s$ $\le$ 2.0. Compared to spin-restricted coupled-cluster (RCC) methods, we found that RHF+ph-AFQMC performs better than CC with singles, doubles, and triples (RCCSDT) and similarly to or slightly worse than CC with singles, doubles, triples, and quadruples (RCCSDTQ) for $r_s$ $\le$ 3.0 in the 14-electron UEG model. With the 54-electron, we found RHF+ph-AFQMC to be nearly exact for $r_s$ $\le$ 2.0 and pointed out potential biases in existing benchmarks. Encouraged by these, we performed RHF+ph-AFQMC on the 114-electron UEG model for $r_s$ $\le$ 2.0 and provided new benchmark data for future method development. We found that the UEG models with $r_s$ = 5.0 remain to be challenging for RHF+ph-AFQMC. Employing non-orthogonal configuration expansions or unrestricted HF states as trial wavefunctions was also found to be ineffective in the case of the 14-electron UEG model with $r_s$ = 5.0. We emphasize the need for a better trial wavefunction for ph-AFQMC in simulating strongly correlated systems. With the 54-electron and 114-electron UEG models, we stress the potential utility of RHF+ph-AFQMC for simulating dense solids.

physics.chem-ph↗

Two Single-Reference Approaches to Singlet Biradicaloid Problems: Complex, Restricted Orbitals and Approximate Spin-Projection Combined With Regularized Orbital-Optimized Møller-Plesset Perturbation Theory

We present a comprehensive study of two single-reference approaches to singlet biradicaloids. These two approaches are based on the recently developed regularized orbital-optimized Møller-Plesset method ($κ$-OOMP2). The first approach is to combine the Yamaguchi's approximate projection (AP) scheme and $κ$-OOMP2 with unrestricted (U) orbitals ($κ$-UOOMP2). By capturing only essential symmetry breaking, $κ$-UOOMP2 can serve as a suitable basis for AP. The second approach is $κ$-OOMP2 with complex, restricted (cR) orbitals ($κ$-cROOMP2). Though its applicability is more limited due to the comparative rarity of cR solutions, $κ$-cROOMP2 offers a simple framework for describing singlet biradicaloids with complex polarization while removing artificial spatial symmetry breaking. We compare the scope of these two methods with numerical studies. We show that AP+$κ$-UOOMP2 and $κ$-cROOMP2 can perform similarly well in the TS12 set, a data set that includes 12 data points for triplet-singlet gaps of several atoms and diatomic molecules with a triplet ground state. This was also found to be true for the barrier height of a reaction involving attack on a cysteine ion by a singlet oxygen molecule. However, we also demonstrate that in highly symmetric systems like $\text{C}_{30}$ ($\text{D}_{5h}$) $κ$-cROOMP2 is more suitable as it conserves spatial symmetry. Lastly, we present an organic biradicaloid that does not have a $κ$-cROOMP2 solution in which case only AP+$κ$-UOOMP2 is applicable. We recommend $κ$-cROOMP2 whenever complex polarization is essential and AP+$κ$-UOOMP2 for biradicaloids without essential complex polarization but with essential spin-polarization.

physics.chem-ph↗

Kohn-Sham Density Functional Theory with Complex, Spin-Restricted Orbitals: Accessing a New Class of Densities without the Symmetry Dilemma

We show that using complex, spin-restricted orbitals (cR) in Kohn-Sham density functional theory (KS-DFT) allows one to access a new class of densities that is not accessible by either spin-restricted (RKS) or spin-unrestricted (UKS) orbitals. We further show that the real part of a cRKS density matrix can be non-idempotent when the imaginary part of the density matrix is not zero. Using cRKS orbitals shows significant improvements in the triplet-singlet gaps of the TS12 benchmark set for the SPW92, PBE, BLYP, and TPSS functionals. Moreover, it was shown that RKS and UKS yield qualitatively wrong charge densities and spin densities, respectively, leading to worse energetics. We demonstrate that the modern functionals SCAN, MN15-L, and B97M-V show surprisingly no improvement even with a qualitatively more accurate density from cRKS orbitals. To this end, our work not only paves the way to escape the symmetry dilemma whenever there exists a cRKS solution, but also suggests a new route to design better approximate XC functionals.

physics.chem-ph↗

Learning agile and dynamic motor skills for legged robots

Legged robots pose one of the greatest challenges in robotics. Dynamic and agile maneuvers of animals cannot be imitated by existing methods that are crafted by humans. A compelling alternative is reinforcement learning, which requires minimal craftsmanship and promotes the natural evolution of a control policy. However, so far, reinforcement learning research for legged robots is mainly limited to simulation, and only few and comparably simple examples have been deployed on real systems. The primary reason is that training with real robots, particularly with dynamically balancing systems, is complicated and expensive. In the present work, we introduce a method for training a neural network policy in simulation and transferring it to a state-of-the-art legged system, thereby leveraging fast, automated, and cost-effective data generation schemes. The approach is applied to the ANYmal robot, a sophisticated medium-dog-sized quadrupedal system. Using policies trained in simulation, the quadrupedal machine achieves locomotion skills that go beyond what had been achieved with prior methods: ANYmal is capable of precisely and energy-efficiently following high-level body velocity commands, running faster than before, and recovering from falling even in complex configurations.

cs.RO↗

Robust Recovery Controller for a Quadrupedal Robot using Deep Reinforcement Learning

The ability to recover from a fall is an essential feature for a legged robot to navigate in challenging environments robustly. Until today, there has been very little progress on this topic. Current solutions mostly build upon (heuristically) predefined trajectories, resulting in unnatural behaviors and requiring considerable effort in engineering system-specific components. In this paper, we present an approach based on model-free Deep Reinforcement Learning (RL) to control recovery maneuvers of quadrupedal robots using a hierarchical behavior-based controller. The controller consists of four neural network policies including three behaviors and one behavior selector to coordinate them. Each of them is trained individually in simulation and deployed directly on a real system. We experimentally validate our approach on the quadrupedal robot ANYmal, which is a dog-sized quadrupedal system with 12 degrees of freedom. With our method, ANYmal manifests dynamic and reactive recovery behaviors to recover from an arbitrary fall configuration within less than 5 seconds. We tested the recovery maneuver more than 100 times, and the success rate was higher than 97 %.

cs.RO↗

Generalized Unitary Coupled Cluster Wavefunctions for Quantum Computation

We introduce a unitary coupled-cluster (UCC) ansatz termed $k$-UpCCGSD that is based on a family of sparse generalized doubles (D) operators which provides an affordable and systematically improvable unitary coupled-cluster wavefunction suitable for implementation on a near-term quantum computer. $k$-UpCCGSD employs $k$ products of the exponential of pair coupled-cluster double excitation operators (pCCD), together with generalized single (S) excitation operators. We compare its performance in both efficiency of implementation and accuracy with that of the generalized UCC ansatz employing the full generalized SD excitation operators (UCCGSD), as well as with the standard ansatz employing only SD excitations (UCCSD). $k$-UpCCGSD is found to show the best scaling for quantum computing applications, requiring a circuit depth of $\mathcal O(kN)$, compared with $\mathcal O(N^3)$ for UCCGSD and $\mathcal O((N-η)^2 η)$ for UCCSD where $N$ is the number of spin orbitals and $η$ is the number of electrons. We analyzed the accuracy of these three ansätze by making classical benchmark calculations on the ground state and the first excited state of H$_4$ (STO-3G, 6-31G), H$_2$O (STO-3G), and N$_2$ (STO-3G), making additional comparisons to conventional coupled cluster methods. The results for ground states show that $k$-UpCCGSD offers a good tradeoff between accuracy and cost, achieving chemical accuracy for lower cost of implementation on quantum computers than both UCCGSD and UCCSD. Excited states are calculated with an orthogonally constrained variational quantum eigensolver approach. This is seen to generally yield less accurate energies than for the corresponding ground states. We demonstrate that using a specialized multi-determinantal reference state constructed from classical linear response calculations allows these excited state energetics to be improved.

quant-ph↗

Molecular Mechanics Simulations and Improved Tight-binding Hamiltonians for Artificial Light Harvesting Systems: Predicting Geometric Distributions, Disorder, and Spectroscopy of Chromophores in a Protein Environment

We present molecular mechanics {and spectroscopic} calculations on prototype artificial light harvesting systems consisting of chromophores attached to a tobacco mosaic virus (TMV) protein scaffold. These systems have been synthesized and characterized spectroscopically, but information about the microscopic configurations and geometry of these TMV-templated chromophore assemblies is largely unknown. We use a Monte Carlo conformational search algorithm to determine the preferred positions and orientations of two chromophores, Coumarin 343 together with its linker, and Oregon Green 488, when these are attached at two different sites (104 and 123) on the TMV protein. The resulting geometric information shows that the extent of disorder and aggregation properties, and therefore the optical properties of the TMV-templated chromophore assembly, are highly dependent on the choice of chromophores and protein site to which they are bound. We used the results of the conformational search as geometric parameters together with an improved tight-binding Hamiltonian to simulate the linear absorption spectra and compare with experimental spectral measurements. The ideal dipole approximation to the Hamiltonian is not valid since the distance between chromophores can be very small. We found that using the geometries from the conformational search is necessary to reproduce the features of the experimental spectral peaks.

physics.chem-ph↗

Open-Shell Coupled-Cluster Valence-Bond Theory Augmented with an Independent Amplitude Approximation for Three-Pair Correlations: Application to a Model Oxygen-Evolving Complex and Single Molecular Magnet

We report the failure of coupled-cluster valence-bond (CCVB) theory with two-pair configurations [J. Chem. Phys. 2009, 130, 084103 (2009)] for open-shell (OS) spin-frustrated systems where including three-pair configurations is necessary to properly describe strong spin-correlations. We extend OS-CCVB by augmenting the model with three-pair configurations within the independent amplitude approximation (IAA). The resulting new electronic structure model, OS-CCVB+i3, involves only a quadratic number of independent wavefunction parameters. It includes the recently reported closed-shell CCVB+i3 as a special case. Its cost is dominated by integral transformations and it is capable of breaking multiple bonds exactly for all systems examined so far. The strength of OS-CCVB+i3 is highlighted in realistic systems including the [CaMn$_3$O$_4$] cubane subunit of the oxygen-evolving complex and a molecular magnet with the [Cr$_9$] core unit as well as model systems such as N$_3$, V$_3$O$_3$, and P$_5$. We show that OS-CCVB+i3 is only slightly dependent on the underlying perfect-pairing reference while OS-CCVB shows a stronger dependence. We also emphasize the compactness of the OS-CCVB+i3 wavefunction compared to the heat-bath configuration interaction wavefunction, a recently introduced soft exponential-scaling approach.

physics.chem-ph↗

Distinguishing Artificial and Essential Symmetry Breaking in a Single Determinant: Approach and Application to the C$_{60}$, C$_{36}$, and C$_{20}$ Fullerenes

We present a thorough analysis of symmetry breaking observed in Hartree-Fock (HF) solutions of fullerenes C$_{60}$, C$_{36}$, and C$_{20}$ in order to characterize the nature of electron correlation in them. Our analysis is based on (1) the critical regularization strength to restore symmetry breaking in the recently developed regularized orbital optimized second-order Møller-Plesset perturbation theory ($κ$-OOMP2), (2) singlet-triplet gaps from various MP2 methods, and (3) natural orbital occupation numbers from restricted coupled-cluster with singles and doubles (RCCSD) and coupled-cluster valence bond with singles and doubles (CCVB-SD). Based on these three independent probes, we conclude that C$_{36}$ (D$_\text{6h}$) exhibits genuine strong correlation and symmetry breaking whereas C$_{60}$ exhibits {\it artificial} HF symmetry breaking and is not strongly correlated. Investigating the critical regularization strength, we discuss strong correlation in C$_{20}$ at the Jahn-Teller distorted geometries (C$_\text{2h}$, D$_\text{2h}$, C$_\text{i}$, and D$_\text{3h}$) and the I$_\text{h}$ geometry. Only C$_{20}$ (I$_\text{h}$) was found to be strongly correlated while others exhibit {\it artificial} HF symmetry breaking. This analysis highlights a useful feature of the recommended $κ$-OOMP2 method. It is an electronic structure method that describes dynamic correlation, and attenuates strong correlation in MP2 towards zero by regularization. Therefore, $κ$-OOMP2 will exhibit symmetry breaking in its reference determinant only when correlation is strong (i.e., essential symmetry breaking). Artificial symmetry breaking (arising in HF due to neglect of dynamic correlation) is thus removed in $κ$-OOMP2.

physics.chem-ph↗