Study evaluates uncertainty quantification for atomistic neural networks, revealing complex relationships between error and uncertainty.
problem Uncertainty quantification for predictions of atomistic neural networks.
method Modified PhysNet NN architecture, evaluated with various metrics, analyzed QM9 and tautomerization reaction databases.
result Error and uncertainty are not linearly related; redundancy and noise complicate predictions, especially for small changes.
With the rise of deep neural networks for quantum chemistry applications, there is a pressing need for architectures that, beyond delivering accurate predictions of chemical properties, are readily interpretable by researchers. Here, we describe interpretation techniques for atomistic neural networks on the example of …
Machine learning advances chemistry and materials science by enabling large-scale exploration of chemical space based on quantum chemical calculations. While these models supply fast and accurate predictions of atomistic chemical properties, they do not explicitly capture the electronic degrees of freedom of a molecule…
Deep learning has the potential to revolutionize quantum chemistry as it is ideally suited to learn representations for structured data and speed up the exploration of chemical space. While convolutional neural networks have proven to be the first choice for images, audio and video data, the atoms in molecules are not …
New model accurately predicts chemical bond breaking.
problem Challenges in describing bond breaking in quantum chemistry.
method Pretrained deep neural network wavefunction model Orbformer.
result Consistently converges to chemical accuracy (1 kcal/mol).
We introduce multiscale invariant dictionaries to estimate quantum chemical energies of organic molecules, from training databases. Molecular energies are invariant to isometric atomic displacements, and are Lipschitz continuous to molecular deformations. Similarly to density functional theory (DFT), the molecule is re…
Novel RL approach for molecular design using quantum mechanics.
problem Existing RL methods for molecular design are limited in scope and reward function.
method Formulation in Cartesian coordinates, direct use of quantum mechanics for reward function, translation and rotation invariant state-action space.
result Agent efficiently learns to solve molecular design tasks from scratch.
Machine learning and deep learning have gained popularity and achieved immense success in Drug discovery in recent decades. Historically, machine learning and deep learning models were trained on either structural data or chemical properties by separated model. In this study, we proposed an architecture training simult…
Hyperbolic volume correlates with chemical properties of fullerenes.
problem Understanding the relationship between fullerene structure and chemical properties.
method Calculated hyperbolic volumes of fullerenes and correlated them with topological indices.
result Hyperbolic volume correlates with Wiener index and other topological indices of fullerenes.
Deep neural network predicts molecular wave functions in minimal basis.
problem Improving accuracy and efficiency in quantum chemistry calculations.
method Adapted SchNet for Orbitals (SchNOrb) model in quasi-atomic minimal basis.
result Model accurately predicts molecular orbital energies and wavefunctions for large molecules.
Machine learning speeds up quantum chemical calculations of excited states.
problem Accurate quantum chemical calculations of excited states are computationally expensive.
method Employing machine learning to speed up and advance excited-state simulations in various fields.
result Machine learning techniques can significantly reduce computational time for excited-state simulations.
Molecular dynamics simulations are an important tool for describing the evolution of a chemical system with time. However, these simulations are inherently held back either by the prohibitive cost of accurate electronic structure theory computations or the limited accuracy of classical empirical force fields. Machine l…
Bio-oil molecule assessment is essential for the sustainable development of chemicals and transportation fuels. These oxygenated molecules have adequate carbon, hydrogen, and oxygen atoms that can be used for developing new value-added molecules (chemicals or transportation fuels). One motivation for our study stems fr…
ML-FFs use ML to bridge chem. accuracy and efficiency.
problem Narrowing the gap between ab initio and classical FFs.
method Learn potential energy from structure data without fixed bonds.
result ML-FFs can achieve accuracy of ab initio methods with classical efficiency.
Efficient memory layer improves graph neural networks for graph classification and regression.
problem Efficiently learning node representations and graph coarsening for arbitrary graph topology.
method Introduces a memory layer for GNNs that learns node representations and graph coarsening, and two new networks: MemGNN and GMN.
result Proposed models achieve state-of-the-art results in graph classification and regression benchmarks.
Generative neural network designs novel 3D molecules with specified properties.
problem Designing molecules with desired properties in chemistry.
method Conditional generative neural network for 3D molecular structures.
result Demonstrated utility in generating novel molecules with specified motifs or composition.
This paper speeds up simulations of hypersonic reentry by combining traditional and neural methods.
problem Accurately simulating hypersonic reentry with chemical reactions is computationally expensive.
method A hybrid simulation code combining a traditional fluid dynamics solver with a neural network approximating chemical reactions.
result Achieved significant acceleration factors (imes10 to imes18.6) while maintaining accuracy. Last year, at least 30,000 scientific papers used the Kohn-Sham scheme of density functional theory to solve electronic structure problems in a wide variety of scientific fields, ranging from materials science to biochemistry to astrophysics. Machine learning holds the promise of learning the kinetic energy functional …
Machine learning models simulate molecular spectra and reactions in solvents.
problem Accurate simulation of molecular spectra and reactions in solvent environments.
method Introduced FieldSchNet, a deep neural network for modeling molecular interactions with external fields.
result Demonstrated significant lowering of Claisen rearrangement reaction activation barrier using FieldSchNet.
This review discusses challenges and solutions for AI in chemical engineering.
problem Challenges in applying classical machine learning to chemical engineering data.
method Identifying four data characteristics and discussing their applications and solutions.
result Current research extends data science and machine learning to handle chemical engineering data challenges.
The paper develops methods to assess and correct model uncertainties in graphical models.
problem Model uncertainty in probabilistic graphical models.
method Information-theoretic and non-parametric stress tests.
result Ranking and correcting impactful sources of uncertainty in graphical models.
Machine learning employs dynamical algorithms that mimic the human capacity to learn, where the reinforcement learning ones are among the most similar to humans in this respect. On the other hand, adaptability is an essential aspect to perform any task efficiently in a changing environment, and it is fundamental for ma…
Quantum CNNs improve on multi-channel data processing.
problem Lack of efficient processing for multi-channel data in QCNNs.
method Developed hardware-adaptable quantum circuit ansatzes for convolutional kernels.
result Quantum CNNs outperform existing QCNNs on multi-channel data classification tasks.
Quantum federated learning improves with non-IID data using one-shot communication.
problem Performance degradation in federated learning with non-IID data.
method Quantum algorithms and local density estimators for non-IID data.
result One-shot communication complexity for non-IID quantum federated learning.
New method finds graphene nanocrystals with reduced DFT calculations.
problem Efficiently discovering materials with desired properties in high-dimensional chemical space.
method Bayesian optimization with neural network kernel to minimize DFT calculations.
result Reduced computational cost by 20% for discovering materials with target properties.
We introduce weighted atom-centered symmetry functions (wACSFs) as descriptors of a chemical system's geometry for use in the prediction of chemical properties such as enthalpies or potential energies via machine learning. The wACSFs are based on conventional atom-centered symmetry functions (ACSFs) but overcome the un…
Machine learning aids excited-state molecular dynamics studies.
problem Challenges in studying electronically excited states of molecules.
method Employing machine learning techniques for excited-state molecular dynamics.
result Highlight successes and challenges in machine learning for excited-state processes.
This work explores using deep NNs to learn quantum systems from probability distributions.
problem Learning quantum systems from limited probability distribution data.
method Using deep neural networks to reconstruct quantum Hamiltonian from probability distributions.
result Deep neural networks can learn quantum Hamiltonians from probability distributions.
The paper develops a Gaussian process model for predicting chemical efficacy.
problem Statistical methodologies for analyzing chemical databases are limited.
method Conditional Gaussian process models with Tanimoto distance and a scaling parameter.
result Predictive performance improves when accounting for chemical space correlation.
CRNN discovers chemical reaction pathways from data.
problem Challenging to infer reaction pathways for complex systems.
method Neural network approach that satisfies fundamental physics laws.
result CRNN autonomously discovers reaction pathways from species concentration data.
Post-quantum cryptography needed for blockchain security.
problem Quantum computers threaten traditional blockchain cryptography.
method Review of theoretical cryptography and quantum information theory.
result Post-quantum cryptography is essential for blockchain security.
Chemical structure elucidation is a serious bottleneck in analytical chemistry today. We address the problem of identifying an unknown chemical threat given its mass spectrum and its chemical formula, a task which might take well trained chemists several days to complete. Given a chemical formula, there could be over a…
Quantum machine learning improves pulsar classification in radio astronomy.
problem Improving classification of pulsars in radio astronomy.
method Used a Born machine (quantum neural network) with a single-qubit architecture.
result Comparable accuracies to classical machine learning methods achieved.
Machine learning predicts liquid water properties from cluster data.
problem Accuracy of bulk properties from machine-learned potentials is limited by training data.
method Local, atom-centred descriptors enable prediction of bulk properties from cluster data.
result Excellent agreement with experimental and theoretical counterparts of liquid water properties.
New dataset abla2DFT for drug-like molecules benchmarks neural network potentials.
problem Lack of large, diverse datasets for training neural network potentials in quantum chemistry.
method Developed a new dataset abla2DFT containing energies, forces, and molecular properties for drug-like molecules. result First dataset with relaxation trajectories for drug-like molecules.
Paper explores ML for UV spectra, showing transferability in chemical space.
problem Modeling excited states and predicting properties of unseen molecules.
method Adapting charge model for excited states, using SchNarc approach.
result ML models can predict properties of unseen molecules and different excited states.
The goal of personalized decision making is to map a unit's characteristics to an action tailored to maximize the expected outcome for that unit. Obtaining high-quality mappings of this type is the goal of the dynamic regime literature. In healthcare settings, optimizing policies with respect to a particular causal pat…
New model predicts molecular wavefunctions and densities with unprecedented accuracy.
problem Challenging task of predicting wavefunctions due to molecular rotations.
method Introduces SE(3)-equivariant operations for deep learning.
result Achieves speedups and error reductions over ab initio methods.
Quantum machine learning faces challenges similar to variational quantum algorithms in training.
problem Challenges in training quantum machine learning models.
method Bridge between variational quantum algorithms and quantum machine learning, applying gradient scaling results.
result Gradient scaling results for variational quantum algorithms can also be applied to quantum machine learning models, revealing new trainability issues.
Photo-induced processes are fundamental in nature, but accurate simulations are seriously limited by the cost of the underlying quantum chemical calculations, hampering their application for long time scales. Here we introduce a method based on machine learning to overcome this bottleneck and enable accurate photodynam…
GraphAF generates chemically valid molecules efficiently and accurately.
problem Generating chemically valid molecular structures while optimizing chemical properties.
method Flow-based autoregressive model combining autoregressive and flow-based approaches.
result GraphAF generates 68% chemically valid molecules without chemical knowledge rules and 100% with rules, achieving state-of-the-art performance.
Future advancement of engineering applications is dependent on design of novel materials with desired properties. Enormous size of known chemical space necessitates use of automated high throughput screening to search the desired material. The high throughput screening uses quantum chemistry calculations to predict mat…
Molecule property prediction is a fundamental problem for computer-aided drug discovery and materials science. Quantum-chemical simulations such as density functional theory (DFT) have been widely used for calculating the molecule properties, however, because of the heavy computational cost, it is difficult to search a…
A new graph model HMG and neural network HMGNN improve molecule property predictions.
problem Predicting quantum mechanical properties of molecules with limited consideration of many-body interactions.
method Introducing heterogeneous molecular graphs (HMG) and building HMGNN on neural message passing scheme.
result HMGNN achieves state-of-the-art performance in 9 out of 12 tasks on the QM9 dataset.
Paper proposes COM-QEL to avoid overoptimistic solutions in offline optimization.
problem Incorrect extrapolation of objective values in unexplored regions.
method Integrates quantum extremal learning with conservative objective models.
result COM-QEL finds higher true objective values compared to QEL.
New method uses single quantum state for machine learning tasks, improving accuracy.
problem Challenges in unsupervised learning with quantum data.
method SIngle-Preparation Quantum Information Processing (SIPQIP) concept.
result Significantly more accurate estimation compared to traditional methods.
Quantum polynomials are derived from a specific tribracket structure.
problem Quantum enhancement polynomials for oriented links.
method Defined using a canonical two-element tribracket, proving polynomials can be derived from five specific ones.
result Universal quantum enhancement polynomials are strictly stronger than the Jones polynomial.
The quantum differential equations can be regarded as examples of equations with certain universal properties which are of wider interest beyond quantum cohomology itself. We present this point of view as part of a framework which accommodates the KdV equation and other well known integrable systems. In the case of qua…