Paper compares decision tree-based classification for detecting plant electrical signals from NaCl, O3, and H2SO4.
problem Detecting external chemical stimuli from plant electrical signals.
method Extracted features from filtered and raw plant electrical signals, used decision tree-based multi-class classification.
result Optimized feature and classifier combinations for distinguishing chemical stimuli.
Paper proposes a neural network for learning crossmodal stimuli.
problem Improving crossmodal processing in dynamic environments.
method Deep neural architecture trained by expectation learning.
result Self-adaptable deep learning model for crossmodal stimuli.
New method reconstructs brain stimuli from responses.
problem Reconstructing perceived stimuli from brain responses.
method Combining probabilistic inference and adversarial training of neural networks.
result Generates state-of-the-art reconstructions of perceived faces.
Paper classifies plant electrical signals to identify external stimuli.
problem Classifying external stimuli using plant electrical response.
method Computed 11 statistical features from plant electrical signals and used discriminant analysis.
result Raw electrical signals contain enough information for stimulus classification.
New method decomposes sensory information from neurons into specific stimuli and features.
problem Understanding how much and what specific information neurons encode.
method Introduced axioms for meaningful stimulus-wise decomposition and derived a tractable solution using diffusion models.
result Can efficiently estimate contributions of specific stimuli and features to encoded information.
Bayesian optimization generates personalized face stimuli for cognitive neuroscience.
problem Lack of personalized face stimuli in cognitive neuroscience studies.
method Combines GANs with Bayesian optimization to identify individual response patterns to faces.
result Algorithm efficiently generates optimal faces maximizing individual subject's response.
APA improves brain decoding accuracy for visual stimuli.
problem Decoding patterns in human brain using MVPA.
method Developed novel anatomical feature extraction and AdaBoost algorithm.
result Superior performance in decoding visual stimuli categories.
NTFA models participant and stimulus variations in fMRI data.
problem Lack of statistical tools to examine participant differences in neuroimaging studies.
method NTFA, a probabilistic factor analysis model inferring embeddings for participants and stimuli.
result NTFA improves predictive generalization and downstream tasks.
New method learns psychological similarity spaces for unseen stimuli.
problem Generalizing psychological similarity spaces to new stimuli.
method Learn mapping from raw stimuli to similarity space using ANNs.
result ANNs can successfully map raw stimuli into similarity spaces.
The visual systems of many mammals, including humans, is able to integrate the geometric information of visual stimuli and to perform cognitive tasks already at the first stages of the cortical processing. This is thought to be the result of a combination of mechanisms, which include feature extraction at single cell l…
This work synthesizes realistic data from neural excitation patterns to anonymize private data.
problem Lack of usable training data due to privacy regulations.
method Synthesize realistic data by exciting trained deep neural network neurons.
result Synthesized data can generalize well and anonymize participants' identities.
Experiment sets personalized emotion baselines for real-life prediction.
problem Establishing reliable ground-truth estimates for real-life emotion recognition.
method Controlled experiment with adaptive stimuli selection and user feedback.
result 85% accuracy in predicting emotional state with few features.
A mixture of experts model predicts brain activation from word stimuli.
problem Classical encoding models ignore connections among brain regions.
method Mixture of experts capturing ROI-specific brain activity patterns.
result Model predicts entire brain activation with high spatial accuracy.
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.
Neural networks predict substructures from mass spectra to identify chemical threats.
problem Identifying unknown chemical threats from mass spectra and formulas.
method Data-driven approach using neural networks to rank and match substructures.
result Substructure classifiers achieve over 90% micro F1-score and correctly identify structures in 88-71% of cases.
Novel model for decoding visual stimuli in human brains.
problem Challenges in MVP techniques, including noise and sparsity, and the cost of brain studies.
method Automatic detection of active regions, new Gaussian smoothing method, combining fMRI data sets.
result Superior performance compared to state-of-the-art methods.
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.
Estimates brain connectivity networks from natural stimuli, controlling type I error.
problem Estimating brain connectivity networks from natural stimuli with nuisance signals.
method Estimating stimulus-locked brain network by treating non-stimulus-induced signals as nuisance parameters. Testing maximum degree of network using inferential method.
result Proves type I error can be controlled and power increases asymptotically.
A universal unanswered question in neuroscience and machine learning is whether computers can decode the patterns of the human brain. Multi-Voxels Pattern Analysis (MVPA) is a critical tool for addressing this question. However, there are two challenges in the previous MVPA methods, which include decreasing sparsity an…
SMILES2Vec learns chemical properties from SMILES strings without feature engineering.
problem Predicting chemical properties from SMILES strings without manual feature engineering.
method Deep RNN (SMILES2Vec) learns features from SMILES strings, optimized using Bayesian optimization.
result Optimized SMILES2Vec outperforms MLP neural networks and achieves 88% accuracy in predicting solubility.
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.
Derives a biologically plausible neural network for Slow Feature Analysis.
problem Learning latent features from time series data.
method Starting from an SFA objective, derives Bio-SFA with a biologically plausible neural network implementation.
result Validates Bio-SFA on naturalistic stimuli, reproducing interesting properties of brain cells.
AI models struggle to generate diverse natural chemical structures.
problem Generating diverse chemical structures for drug discovery.
method Quantified internal chemical diversity; challenge with two models.
result AI models fail to reproduce natural chemical diversity.
Relational learning can be used to augment one data source with other correlated sources of information, to improve predictive accuracy. We frame a large class of relational learning problems as matrix factorization problems, and propose a hierarchical Bayesian model. Training our Bayesian model using random-walk Metro…
Analyzes Indian chemical industry post-Covid.
problem Global uncertainty impacts chemical industry performance.
method Fundamental analysis of key players and trends.
result Various geopolitical and macroeconomic trends shape industry performance.
MEGAN models chemical reactions as graph edits, improving synthesis planning.
problem Generating and predicting chemical reactions under constraints.
method End-to-end encoder-decoder neural model inspired by arrow pushing formalism.
result State-of-the-art accuracy in standard benchmarks for retrosynthesis prediction.
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.
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.
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.
New method explains complex fuel compound classifications.
problem Understanding complex quantitative structure-activity relationship models.
method Locally Interpretable Machine-Agnostic Explanations (LIME) applied to 2-D chemical structures.
result Replicates chemical intuition, allowing direct acceptance/rejection of decisions.
Chemical networks outperform spiking neural networks in classification tasks.
problem Learning tasks with spiking neural networks require hidden layers, which are computationally expensive.
method Used deterministic mass-action kinetics to prove chemical reaction networks without hidden layers can solve tasks previously solved by spiking neural networks.
result A chemical reaction network without hidden layers outperforms a spiking neural network with hidden layers in a handwritten digit classification task.
AI system synthesizes chemical plant operation procedures for efficiency and stability.
problem Developing efficient and stable operation procedures for complex chemical plants.
method Integrates automated reasoning, deep reinforcement learning, and dynamic simulation with external knowledge.
result Synthesized procedure achieves faster recovery from malfunctions compared to standard PID control.
Experiments that study neural encoding of stimuli at the level of individual neurons typically choose a small set of features present in the world --- contrast and luminance for vision, pitch and intensity for sound --- and assemble a stimulus set that systematically varies along these dimensions. Subsequent analysis o…
MoFlow generates chemically valid molecular graphs from latent representations.
problem Generating chemically valid molecular graphs from latent representations is challenging.
method MoFlow uses a flow-based approach with Glow for bond generation and a novel graph conditional flow for atom generation, ensuring chemical validity and efficiency.
result MoFlow achieves state-of-the-art performance in molecular graph generation and optimization.
Researchers derive the chemical potential equation for ideal agent systems.
problem Missing equation of state for chemical potential in ideal agent systems.
method Derived from econophysical model assumptions of ideal agent systems.
result Equation of state for chemical potential derived for ideal agent systems.
Machine learning speeds up chemical equilibrium calculations in reactive transport simulations.
problem High computational cost of chemical equilibrium calculations in reactive transport models.
method Machine learning method to quickly estimate new equilibrium states based on previous calculations.
result Achieved almost two orders of magnitude speedup in equilibrium calculations.
Heteroencoders improve chemical latent space diversity and molecular generation.
problem Improving chemical latent space properties and diversity in autoencoders.
method Employing SMILES enumeration for encoder or decoder, training RNNs with LSTM, and using QSAR models.
result Heteroencoders yield more diverse latent spaces and better molecular generation.
MatGAN uses GAN to efficiently generate new inorganic materials.
problem Efficiently searching the vast chemical design space for new materials.
method Generative adversarial network (GAN) trained on ICSD materials database.
result 92.53% novelty and 84.5% chemically valid samples generated.
DeepSIBA predicts biological effects of chemical structures using graph neural networks.
problem Predicting biological effects of chemical structures for drug discovery.
method Siamese Graph Convolutional Neural Networks for structure-biological effect mapping.
result Highly accurate predictions of biological effects for structurally dissimilar compounds.
ChemNet uses rule-based labels for weakly supervised learning to predict chemical properties.
problem Lack of labeled data in chemistry.
method Rule-based knowledge for training ChemNet, a deep neural network, on large unlabeled chemical databases.
result ChemNet outperforms DNN models trained with conventional supervised learning on smaller datasets.
New method for predicting neuron activity with unknown stimuli.
problem Statistical inference of neuron activity with missing data and unknown sources.
method Maximum likelihood estimation with fixed-point iteration.
result Model increases system likelihood and reveals neural connections.
Survey of methods to visualize neural network features.
problem Understanding neural network activation patterns.
method Activation Maximization and Feature Visualization via Optimization.
result Probabilistic interpretation of AM techniques.
Graph neural network predicts protonation energies of oxygen atoms in bio-oil molecules.
problem Predicting protonation energies of oxygen atoms in bio-oil molecules for chemical upgrading.
method Site-specific graph neural network approach using iterative local nonlinear embedding.
result Effective prediction of protonation energies of individual oxygen atoms in bio-oil molecules.
WaveNet reconstructs speech from brain activity, revealing acoustic features.
problem Reconstructing speech from brain activity with limited data.
method WaveNet model applied to STG intracranial recordings.
result WaveNet models reveal phoneme-level acoustic features.
AI model identifies chemical agents in MCI with high accuracy.
problem Identifying chemical agents in mass casualty incidents.
method Reverse engineered signs/symptoms, trained using ANN, BDT, and WISER.
result WISER outperformed ANN and BDT in identifying chemical agents.
Neural networks learn molecule and material representations.
problem Learning efficient representations for molecules and materials.
method Continuous-filter convolutional network SchNet.
result SchNet accurately predicts chemical properties across various datasets.
The paper proposes a new model to capture specialized brain regions using mixture of regression experts.
problem Learning a forward mapping that relates stimuli to brain activation assumes all regions respond similarly, ignoring brain specialization.
method Clustering brain regions, learning different linear regression models for each cluster, using a mixture of linear experts.
result The proposed model predicts brain activation more accurately than conventional models.
A new method LDHA improves fMRI data alignment for cognitive state validation.
problem Accurate functional alignment across different subjects for MVP analysis.
method LDHA incorporates LDA into CCA for supervised fMRI alignment.
result LDHA outperforms other HA methods in MVP analysis.