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.
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.
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.
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.
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.
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.
MetaMD outperforms other sampling methods in training neural network model chemistries.
problem Improving neural network model chemistries for accurate chemical space exploration.
method Competitive evaluation of molecular dynamics, normal-mode sampling, and Metadynamics for preparing training geometries.
result MetaMD is an efficient and scalable method for training neural network model chemistries.
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.
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…
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.
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.
New neural networks explain quantum chemistry predictions atomically.
problem Need for interpretable quantum chemical models.
method Atomistic neural networks and aggregation of atom-wise contributions.
result Atom-wise explanations reveal chemical insights.
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.
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.
Neural network speeds up atmospheric chemistry modeling 4250x.
problem Computational expense of simulating atmospheric chemistry.
method Created a neural network to emulate a complex chemical mechanism.
result Achieved a 250x computational speedup.
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.
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.
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.
Neural model predicts organic reactions with high accuracy.
problem Predicting outcomes of complex organic chemistry reactions.
method Sequence-to-sequence model trained end-to-end, data-driven.
result Achieved 80.1% top-1 accuracy on a smaller dataset.
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…
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.
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 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…
Deep learning improves OFDFT for molecular systems.
problem Limited accuracy of OFDFT for non-periodic molecular systems.
method M-OFDFT using deep learning to approximate kinetic energy density.
result Achieves comparable accuracy to Kohn-Sham DFT on large molecules.
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.
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.
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…
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.
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.
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.
Deep learning models can predict chemical properties without needing advanced chemistry knowledge.
problem How much chemistry does a deep neural network need to know to make accurate predictions?
method Systematically removing and adding localized domain-specific information to image channels of training data.
result An augmented Chemception (AugChemception) outperforms the original model in predicting toxicity, activity, and solvation free energy.
Steerable E(3) Graph Neural Networks incorporate geometric and physical covariant information.
problem Incorporating covariant information like position, force, velocity, or spin in graph neural networks.
method Steerable E(3) Equivariant Graph Neural Networks (SEGNNs) that use steerable MLPs to incorporate geometric and physical covariant information.
result SEGNNs improve upon classic linear point convolutions and recent equivariant graph networks that send invariant messages.
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.
A new framework optimizes molecules using deep reinforcement learning.
problem Optimizing molecules while maintaining chemical validity and drug-likeness.
method Combining deep reinforcement learning with domain knowledge of chemistry, MolDQN directly modifies molecules.
result MolDQN achieves optimization of molecules without bias from pre-training datasets.
Paper introduces untangling number to quantify 3-periodic tangle complexity.
problem Quantifying the complexity of 3-periodic tangles in biological, chemical, and physical systems.
method Introduces untangling number, a measure of minimum distance to ground state through diagrammatic operations.
result For infinite open curves, generic ground states are crystallographic rod packings.
Accelerated RPCholesky speeds up kernel matrix approximations.
problem Efficiently approximating large kernel matrices.
method Accelerated randomly pivoted Cholesky (RPCholesky) with block matrix computations and rejection sampling.
result Approximates kernel matrices up to 40 times faster.
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.
LanczosNet uses Lanczos algorithm for efficient graph convolution.
problem Efficiently capturing multi-scale information in graph data.
method Lanczos algorithm for low-rank graph Laplacian approximation, learnable spectral filters.
result LanczosNet achieves state-of-the-art performance on citation networks and QM8.
New algorithm efficiently trains machine learning models to atomic forces data.
problem Efficiently training machine learning models to large amounts of force data.
method Developed an efficient algorithm for training machine learning models to all available force data.
result Training to all available force data is only a few times more expensive than training to energies alone.
Retro* uses neural networks to efficiently find high-quality synthetic routes in organic chemistry.
problem Finding efficient synthetic routes in organic chemistry is challenging due to the vast search space.
method Retro* is a neural-based A*-like algorithm that learns a neural search bias to guide efficient best-first search.
result Retro* outperforms existing methods in both success rate and solution quality while being more efficient.
A new training method improves MLIPs for faster, lighter simulations.
problem High computational and memory costs of complex MLIPs for large-scale MD simulations.
method Teacher-student training framework using latent atomic energy knowledge.
result Lightweight student MLIPs achieve faster MD speeds and comparable accuracy to teachers.
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.
Generative models accelerate molecular dynamics by four orders of magnitude.
problem Femtosecond time steps limit access to slow molecular processes.
method Deep generative modeling framework that accelerates sampling.
result Quantitative characterization of equilibrium ensembles and dynamical relaxation processes.
Zipper logic is a graph rewrite system, consisting in only local rewrites on a class of zipper graphs. Connections with the chemlambda artificial chemistry and with knot diagrammatics based computation are explored in the article.
Deep learning wave function improves quantum chemistry calculations.
problem Solving the electronic Schrödinger equation for complex molecules is computationally expensive.
method PauliNet, a deep learning wave function ansatz that incorporates physics and is trained with VMC.
result PauliNet achieves nearly exact solutions and outperforms other methods for various molecules.
MACE architecture outperforms alternatives in various molecular and materials science tasks.
problem Improving machine learning force fields for diverse molecular and materials science applications.
method Evaluation of MACE architecture on various datasets and tasks, demonstrating data efficiency and excellent performance.
result MACE architecture generally outperforms alternatives across a wide range of systems, including amorphous carbon, universal materials modelling, and organic chemistry.
Model predicts electron paths in chemical reactions.
problem Predicting electron movements in chemical reactions.
method Designing a model to learn electron paths from raw reaction data.
result Model achieves excellent performance on USPTO reaction dataset.