Reaction prediction remains one of the major challenges for organic chemistry, and is a pre-requisite for efficient synthetic planning. It is desirable to develop algorithms that, like humans, "learn" from being exposed to examples of the application of the rules of organic chemistry. We explore the use of neural netwo…
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48 results for “predictive chemistry”
Graphs predict reaction conditions for organic chemistry.
problem Predicting specific reaction conditions in organic chemistry.
method Graph Neural Networks (GNNs) for modeling reaction graphs.
result GNNs can identify specific graph features affecting reaction conditions.
Unifying machine learning and quantum chemistry -- a deep neural network for molecular wavefunctionsphysics.chem-ph
Unified machine learning predicts molecular wavefunctions efficiently.
problem Lack of explicit electronic structure in machine learning models for chemistry.
method Deep neural network for quantum mechanical wavefunction prediction.
result Efficient prediction of molecular wavefunctions with full electronic structure access.
Towards Run Time Estimation of the Gaussian Chemistry Code for SEAGrid Science Gatewayphysics.comp-ph
The paper predicts run times for Gaussian chemistry code.
problem Accurate run time prediction for complex scientific codes.
method Characterized data set, explored regression methods.
result Promising future directions for run time prediction.
BERT learns molecular substructures for chemistry problems.
problem Predicting chemical properties and synthesizing molecules.
method Transformer-based BERT model on molecule string representations, attention visualization.
result BERT learns to represent functional groups and atoms for various chemical properties.
A deep neural network for molecular wave functions in quasi-atomic minimal basis representationphysics.comp-ph
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.
In the last few years, we have seen the transformative impact of deep learning in many applications, particularly in speech recognition and computer vision. Inspired by Google's Inception-ResNet deep convolutional neural network (CNN) for image classification, we have developed "Chemception", a deep CNN for the predict…
DFT: A Universal Quantum Chemistry Dataset of Drug-Like Molecules and a Benchmark for Neural Network Potentialsphysics.chem-ph
New dataset DFT 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 DFT containing energies, forces, and molecular properties for drug-like molecules.
result First dataset with relaxation trajectories for drug-like molecules.
PAGTN improves molecular property prediction by leveraging longer-range graph dependencies.
problem Local aggregation in GCNs misses higher-order graph properties.
method PAGTN uses path features and global attention layers to capture longer-range dependencies.
result PAGTN outperforms GCNs on various molecular property prediction datasets.
Physics-informed machine learning for composition-process-property alloy design: shape memory alloy demonstrationcond-mat.mtrl-sci
ML predicts alloy properties considering chemistry, processing, and data transformations.
problem Designing and predicting alloy properties in high-dimensional design space.
method Physics-informed machine learning with engineered features from chemistry and heat treatment.
result ML models accurately predict alloy properties, including hysteresis in shape memory alloys.
The rise and fall of artificial neural networks is well documented in the scientific literature of both computer science and computational chemistry. Yet almost two decades later, we are now seeing a resurgence of interest in deep learning, a machine learning algorithm based on multilayer neural networks. Within the la…
ChemCrow enhances LLMs for chemistry tasks, automating complex chemical processes.
problem Limited access to computational chemistry tools for large-language models.
method Integrating 18 expert-designed chemistry tools into an LLM (ChemCrow).
result ChemCrow autonomously plans and executes chemical syntheses and discoveries.
Improved chemical predictions through compressed atomic species representations.
problem Intractable chemical space of molecules and materials.
method Introducing elemental modes for compressed representation of atomic species.
result Elemental modes enable improvements in machine learning tasks for chemical predictions.
With access to large datasets, deep neural networks (DNN) have achieved human-level accuracy in image and speech recognition tasks. However, in chemistry, data is inherently small and fragmented. In this work, we develop an approach of using rule-based knowledge for training ChemNet, a transferable and generalizable de…
Optimized DMD for fast atmospheric chemistry forecasting.
problem Forecasting global atmospheric chemistry dynamics efficiently.
method Optimized Dynamic Mode Decomposition (DMD) for reduced order modeling.
result Significant improvement in computational speed and interpretability.
Kernelized PCovR reveals structure-property relations in chemistry and materials.
problem Understanding structure-property relations in complex systems.
method Kernel Principal Covariates Regression (kernel PCovR) with sparsification.
result Kernelized PCovR effectively reveals and predicts structure-property relations.
There is an intuitive analogy of an organic chemist's understanding of a compound and a language speaker's understanding of a word. Consequently, it is possible to introduce the basic concepts and analyze potential impacts of linguistic analysis to the world of organic chemistry. In this work, we cast the reaction pred…
New method explains GNN predictions using walks.
problem GNNs are black-boxes and hard to explain.
method Nested attribution scheme using relevant walks.
result Extracts meaningful explanations from GNNs.
New model predicts chemical reactions with conditional graph logic networks.
problem Predicting chemical reactions for synthesizing molecules.
method Conditional Graph Logic Network (CGLN) based on graph neural networks.
result Significant improvement of 8.1% over state-of-the-art methods.
Deep QMC methods use neural networks to solve quantum chemistry problems.
problem Solving the electronic Schrödinger equation from first principles.
method Quantum Monte Carlo with neural network wavefunctions.
result Highly accurate solutions at reduced computational cost.
The meteoric rise of deep learning models in computer vision research, having achieved human-level accuracy in image recognition tasks is firm evidence of the impact of representation learning of deep neural networks. In the chemistry domain, recent advances have also led to the development of similar CNN models, such …
Paper proposes a deep Gaussian process for predicting formation energy of inorganic compounds.
problem High computational cost of quantum chemistry calculations for material design.
method Develops a deep Gaussian process emulator for quantum calculations using a novel molecular descriptor.
result Demonstrates that the approach can be implemented using a small dataset for prediction of formation energy.
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 …
An ab initio foundation model of wavefunctions that accurately describes chemical bond breakingphysics.chem-ph
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).
A Generative Model For Electron Pathsphysics.chem-ph
Chemical reactions can be described as the stepwise redistribution of electrons in molecules. As such, reactions are often depicted using `arrow-pushing' diagrams which show this movement as a sequence of arrows. We propose an electron path prediction model (ELECTRO) to learn these sequences directly from raw reaction …
Alchemy dataset benchmarks AI models in chemistry.
problem Lack of diverse molecular datasets for AI models in chemistry.
method Developed a new molecular dataset with 119,487 organic molecules and benchmarked AI models on it.
result Demonstrated the usefulness of new data in validating and developing machine learning models for chemistry.
ML4Chem offers a user-friendly platform for developing and deploying machine learning models in chemistry.
problem Developing and deploying machine learning models in chemistry and materials science.
method User-experience design, six core building blocks: data, featurization, models, model optimization, inference, and visualization.
result Ease of use and functionality of the atomistic module for neural networks and kernel ridge regression.
The Effects of Taxes on Wealth Inequality in Artificial Chemistry Models of Economic Activityq-fin.GN
Study examines how taxes affect wealth inequality in economic models.
problem Reducing economic inequality in models of economic activity.
method Examined Artificial Chemistry models and various tax measures.
result Effective tax measures can reduce economic inequality.
Symmetric and antisymmetric kernels for machine learning problems in quantum physics and chemistryquant-ph
Derives symmetric and antisymmetric kernels for quantum physics and chemistry applications.
problem Efficiently handling symmetries and antisymmetries in machine learning for quantum physics and chemistry.
method Symmetrizing and antisymmetrizing conventional kernels, analyzing feature space dimensions, proving kernel properties, proposing Slater determinant representation.
result Efficient evaluation of antisymmetric Gaussian kernels even in high-dimensional state spaces, significant reduction in training data size.
Improved molecular property prediction using multitask learning.
problem Predicting molecular properties from chemical data is challenging.
method Multitask learning applied to graph neural networks.
result Multitask learning significantly improves model performance and reduces variance.
BoFire optimizes chemistry experiments using Bayesian Optimization.
problem Effective deployment of Bayesian Optimization in the chemical industry.
method Combines Bayesian Optimization with DoE strategies, providing a rich feature-set.
result BoFire enables seamless integration into RESTful APIs for real-world use.
GGFPS improves model performance by sampling molecules more efficiently.
problem Improving model performance and reducing data costs in chemistry problems.
method Gradient-Guided Furthest Point Sampling (GGFPS) that leverages molecular force norms.
result GGFPS leads to superior data efficiency and model robustness compared to other sampling methods.
A new method uses IVA to fuse diverse molecular features for better machine learning predictions.
problem Challenges in selecting features for accurate molecular property prediction.
method Independent Vector Analysis (IVA) for fusing multiple molecular feature vectors into a single, compact set.
result Improved prediction performance of regression models for molecular properties.
This work improves chemistry modeling by jointly learning reaction progress variables and look-up models.
problem Jointly modeling turbulent combustion requires solving both chemistry and flow systems simultaneously, which is computationally expensive.
method Developed a deep neural network architecture that jointly learns reaction progress variables and look-up models, improving accuracy.
result Joint learning yields more accurate results in chemistry modeling.
A Novel Mathematical Model of Protein Interactions from the Perspective of Electron Delocalizationq-bio.BM
A new model explains protein interactions via electron delocalization.
problem Understanding how protein interactions affect each other.
method Quantized discrete differential geometry of n-simplices.
result Allosteric regulation follows from the model of interactions.
A new method relaxes molecules without needing non-equilibrium data.
problem Molecular relaxation requires understanding non-equilibrium structures.
method MoreRed: molecular relaxation by reverse diffusion with time step prediction.
result MoreRed learns a simpler pseudo potential energy surface.
Review of automation's role in chemical discoveries.
problem Improving autonomous discovery in chemistry.
method Classification of discovery types, assessment of autonomy, case studies.
result Rapid advancements in automation and machine learning are transforming experimentation and modeling.
Quantum Machine Learning in Drug Discovery: Applications in Academia and Pharmaceutical Industriesquant-ph
Quantum machine learning boosts drug discovery efficiency.
problem Enhancing drug discovery through quantum computing.
method Quantum neural networks on gate-based quantum computers.
result Significant advancements in molecular property prediction and generation.
Machine Learning Prediction of Accurate Atomization Energies of Organic Molecules from Low-Fidelity Quantum Chemical Calculationsphysics.comp-ph
Machine learning predicts atomization energies accurately from low-fidelity calculations.
problem Predicting accurate atomization energies of organic molecules efficiently.
method Machine learning models trained on low-fidelity B3LYP energies to predict high-fidelity G4MP2 energies.
result Predicted G4MP2 atomization energies within 0.012 eV for molecules with 10-14 heavy atoms.
Study explains Graph Convolutional Networks decisions.
problem Difficulty in understanding Graph Network decisions.
method Gradient-based and decomposition-based techniques.
result Sets groundwork for future explainability development.
Orders-of-magnitude speedup in atmospheric chemistry modeling through neural network-based emulationphysics.ao-ph
Chemical transport models (CTMs), which simulate air pollution transport, transformation, and removal, are computationally expensive, largely because of the computational intensity of the chemical mechanisms: systems of coupled differential equations representing atmospheric chemistry. Here we investigate the potential…
Feature Optimization for Atomistic Machine Learning Yields A Data-Driven Construction of the Periodic Table of the Elementsphysics.chem-ph
Machine-learning of atomic-scale properties amounts to extracting correlations between structure, composition and the quantity that one wants to predict. Representing the input structure in a way that best reflects such correlations makes it possible to improve the accuracy of the model for a given amount of reference …
METRO predicts reactions using minimal templates, reducing computational overhead and achieving state-of-the-art results.
problem Predicting possible reaction substrates for complex molecules from simpler precursors.
method METRO (Molecule-Edit Templates for RetrOsynthesis) uses minimal templates to predict reactions efficiently and accurately.
result METRO achieves state-of-the-art results on standard benchmarks, reducing computational overhead.
Researchers calculate Shannon entropy rates of hidden Markov processes efficiently.
problem No finite expression exists for Shannon entropy rates of hidden Markov processes.
method Developed an efficient method to calculate entropy rates and identify minimal predictive features.
result Entropy rates can be accurately calculated for hidden Markov processes.
FlowMM models stable crystal structures efficiently.
problem Predicting and proposing stable crystalline structures.
method Riemannian Flow Matching generalized to crystal symmetries.
result 3x more efficient at finding stable materials.
Olympus benchmarks optimization algorithms for noisy experiments.
problem Benchmarking optimization algorithms on realistic experimental scenarios is challenging.
method Introduces Olympus, a software package for benchmarking optimization algorithms on synthetic experiments.
result Mitigates barriers in benchmarking optimization algorithms on realistic experimental scenarios.
We present chemlambda (or the chemical concrete machine), an artificial chemistry with the following properties: (a) is Turing complete, (b) has a model of decentralized, distributed computing associated to it, (c) works at the level of individual (artificial) molecules, subject of reversible, but otherwise determinist…
A new method to predict uncertainties in trained neural networks.
problem Reliability of trained neural networks outside their training domain.
method Prediction rigidities as a constrained optimization problem.
result Cheap uncertainties without modifying neural networks.